From 077dd3d46c5c9e6141eb70693cb1831a51eb4eeb Mon Sep 17 00:00:00 2001 From: "Marc T. Henry de Frahan" Date: Fri, 3 Nov 2023 08:15:06 -0600 Subject: [PATCH] Upgrade CEPTR thermo generation (#440) --- .../Models/Aromatic_KrNara/mechanism.H | 1360 +- .../Mechanism/Models/BurkeDryer/mechanism.H | 256 +- Support/Mechanism/Models/C1-C2-NO/mechanism.H | 125 +- .../Mechanism/Models/C1-C2-NO_qss/mechanism.H | 125 +- Support/Mechanism/Models/CH4_lean/mechanism.H | 1 - .../Mechanism/Models/CH4_lean_qss/mechanism.H | 1 - Support/Mechanism/Models/Davis/mechanism.H | 231 +- .../Mechanism/Models/FFCM1_Red/mechanism.H | 207 +- .../Mechanism/Models/IonizedAir/mechanism.H | 128 +- Support/Mechanism/Models/JL4/mechanism.H | 1 - Support/Mechanism/Models/Kolla/mechanism.H | 128 +- Support/Mechanism/Models/LiDryer/mechanism.H | 158 +- Support/Mechanism/Models/LuDME/mechanism.H | 2856 +- .../Mechanism/Models/LuEthylene/mechanism.H | 1 - .../Models/LuEthylene_qss/mechanism.H | 1 - .../Mechanism/Models/NUIGalway/mechanism.H | 14351 +++++---- .../Mechanism/Models/SootReaction/mechanism.H | 221 +- Support/Mechanism/Models/air/mechanism.H | 1 - Support/Mechanism/Models/alzeta/mechanism.H | 3217 +- .../Models/chem-CH4-2step/mechanism.H | 1 - Support/Mechanism/Models/chem-H/mechanism.H | 1 - .../Mechanism/Models/decane_3sp/mechanism.H | 331 +- .../Mechanism/Models/dodecane_lu/mechanism.H | 2313 +- .../Models/dodecane_lu_qss/mechanism.H | 1003 +- .../Models/dodecane_wang/mechanism.H | 333 +- .../Models/dodmethair_4sp/mechanism.H | 331 +- Support/Mechanism/Models/drm19/mechanism.H | 128 +- .../Mechanism/Models/ethylene_af/mechanism.H | 45 +- .../Mechanism/Models/grimech12/mechanism.H | 128 +- .../Models/grimech30-noArN/mechanism.H | 1 - .../Mechanism/Models/grimech30/mechanism.H | 511 +- .../Mechanism/Models/heptane_3sp/mechanism.H | 331 +- .../Mechanism/Models/heptane_fc/mechanism.H | 2764 +- .../Models/heptane_lu_88sk/mechanism.H | 11902 ++++--- .../Models/heptane_lu_qss/mechanism.H | 7306 +++-- .../Mechanism/Models/isooctane_lu/mechanism.H | 25914 ++++++++-------- .../Models/methaneIons_diRenzo/mechanism.H | 3468 +-- .../Mechanism/Models/ndodecane_35/mechanism.H | 975 +- .../Mechanism/Models/nitrogens/mechanism.H | 1 - .../Mechanism/Models/propane_fc/mechanism.H | 1176 +- Support/Mechanism/Models/sCO2/mechanism.H | 74 +- Support/ceptr/ceptr/ck.py | 28 +- Support/ceptr/ceptr/symbolic_math.py | 85 +- Support/ceptr/ceptr/thermo.py | 747 +- Support/ceptr/ceptr/transport.py | 26 +- 45 files changed, 40951 insertions(+), 42341 deletions(-) diff --git a/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H b/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H index 16a53eb93..04d864b84 100644 --- a/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H +++ b/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H @@ -1236,6 +1236,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 21: AR + species[21] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -1811,7 +1815,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.54628060e-10 * T3 - 1.48863790e-14 * T4; // species 34: C2H5O species[34] = +1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4; + 1.56440627e-09 * T3; // species 35: N-C3H7 species[35] = +6.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + 7.62544030e-10 * T3 - 3.93534620e-14 * T4; @@ -1841,7 +1845,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.09981875e-09 * T3 - 8.84016751e-14 * T4; // species 44: C2H3CHO species[44] = +4.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + - 1.32295375e-09 * T3 + 0.00000000e+00 * T4; + 1.32295375e-09 * T3; // species 45: A-C3H5 species[45] = +1.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + 3.36838540e-09 * T3 - 3.47449449e-13 * T4; @@ -1868,7 +1872,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.41157382e-09 * T3 - 2.26535162e-13 * T4; // species 53: C3H5O species[53] = +2.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + - 1.97900938e-09 * T3 + 0.00000000e+00 * T4; + 1.97900938e-09 * T3; // species 54: C4H species[54] = +6.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + 3.00667811e-10 * T3 - 1.16121546e-14 * T4; @@ -1892,88 +1896,88 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.88910537e-09 * T3 - 8.60365259e-13 * T4; // species 61: N-C7H16 species[61] = +4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4; + 4.93726726e-09 * T3; // species 62: C5H11 species[62] = +3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4; + 3.04124763e-09 * T3; // species 63: P-C4H9 species[63] = +2.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + - 2.43205247e-09 * T3 + 0.00000000e+00 * T4; + 2.43205247e-09 * T3; // species 64: C7H15 species[64] = +2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4; + 5.17418142e-09 * T3; // species 65: P-C4H8 species[65] = +2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4; + 2.39744017e-09 * T3; // species 66: C5H10 species[66] = +2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4; + 3.06155241e-09 * T3; // species 67: C7H14 species[67] = +4.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + - 4.38018732e-09 * T3 + 0.00000000e+00 * T4; + 4.38018732e-09 * T3; // species 68: C7H15O species[68] = +6.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + - 4.74318493e-09 * T3 + 0.00000000e+00 * T4; + 4.74318493e-09 * T3; // species 69: C3H7CHO species[69] = +2.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + - 2.72102879e-09 * T3 + 0.00000000e+00 * T4; + 2.72102879e-09 * T3; // species 70: C4H7 species[70] = +7.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + 1.07343267e-09 * T3 - 6.36251837e-14 * T4; // species 71: C7H13 species[71] = +4.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + - 4.28951338e-09 * T3 + 0.00000000e+00 * T4; + 4.28951338e-09 * T3; // species 72: C5H9 species[72] = +2.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + - 2.98594285e-09 * T3 + 0.00000000e+00 * T4; + 2.98594285e-09 * T3; // species 73: C4H7O species[73] = +5.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + - 2.57805897e-09 * T3 + 0.00000000e+00 * T4; + 2.57805897e-09 * T3; // species 74: N-C3H7O species[74] = +2.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + - 2.18800366e-09 * T3 + 0.00000000e+00 * T4; + 2.18800366e-09 * T3; // species 75: I-C8H18 species[75] = +7.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + - 5.46436799e-09 * T3 + 0.00000000e+00 * T4; + 5.46436799e-09 * T3; // species 76: Y-C7H15 species[76] = +1.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + - 5.07586154e-09 * T3 + 0.00000000e+00 * T4; + 5.07586154e-09 * T3; // species 77: I-C4H8 species[77] = +1.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + - 2.41629691e-09 * T3 + 0.00000000e+00 * T4; + 2.41629691e-09 * T3; // species 78: I-C3H7 species[78] = +7.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + 7.47724500e-10 * T3 - 3.85442200e-14 * T4; // species 79: T-C4H9 species[79] = -2.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + - 3.25653506e-09 * T3 + 0.00000000e+00 * T4; + 3.25653506e-09 * T3; // species 80: C-C8H17 species[80] = +4.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + - 5.69648672e-09 * T3 + 0.00000000e+00 * T4; + 5.69648672e-09 * T3; // species 81: Y-C7H14 species[81] = +4.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + - 4.29182035e-09 * T3 + 0.00000000e+00 * T4; + 4.29182035e-09 * T3; // species 82: D-C8H17O species[82] = +9.47914010e+00 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + - 5.27482162e-09 * T3 + 0.00000000e+00 * T4; + 5.27482162e-09 * T3; // species 83: CH3COCH3 species[83] = +6.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + 1.02025553e-09 * T3 - 6.10903592e-14 * T4; // species 84: I-C4H7 species[84] = +3.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + - 1.93828198e-09 * T3 + 0.00000000e+00 * T4; + 1.93828198e-09 * T3; // species 85: X-C7H13 species[85] = +3.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + - 4.44249937e-09 * T3 + 0.00000000e+00 * T4; + 4.44249937e-09 * T3; // species 86: I-C3H5CHO species[86] = +6.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + - 1.80920430e-09 * T3 + 0.00000000e+00 * T4; + 1.80920430e-09 * T3; // species 87: T-C4H9O species[87] = +5.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + - 2.49415763e-09 * T3 + 0.00000000e+00 * T4; + 2.49415763e-09 * T3; // species 88: I-C4H7O species[88] = +3.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + - 2.50217365e-09 * T3 + 0.00000000e+00 * T4; + 2.50217365e-09 * T3; // species 89: C5H4CH2 species[89] = +1.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + 6.51056017e-09 * T3 - 6.96809087e-13 * T4; @@ -2182,11 +2186,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[157] = +1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -2197,6 +2196,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 21: AR + species[21] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -2772,7 +2775,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.54628060e-10 * T3 - 1.48863790e-14 * T4; // species 34: C2H5O species[34] = +2.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4; + 1.56440627e-09 * T3; // species 35: N-C3H7 species[35] = +7.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + 7.62544030e-10 * T3 - 3.93534620e-14 * T4; @@ -2802,7 +2805,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.09981875e-09 * T3 - 8.84016751e-14 * T4; // species 44: C2H3CHO species[44] = +5.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + - 1.32295375e-09 * T3 + 0.00000000e+00 * T4; + 1.32295375e-09 * T3; // species 45: A-C3H5 species[45] = +2.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + 3.36838540e-09 * T3 - 3.47449449e-13 * T4; @@ -2829,7 +2832,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.41157382e-09 * T3 - 2.26535162e-13 * T4; // species 53: C3H5O species[53] = +3.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + - 1.97900938e-09 * T3 + 0.00000000e+00 * T4; + 1.97900938e-09 * T3; // species 54: C4H species[54] = +7.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + 3.00667811e-10 * T3 - 1.16121546e-14 * T4; @@ -2853,88 +2856,88 @@ cp_R(amrex::Real* species, const amrex::Real T) 7.88910537e-09 * T3 - 8.60365259e-13 * T4; // species 61: N-C7H16 species[61] = +5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4; + 4.93726726e-09 * T3; // species 62: C5H11 species[62] = +4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4; + 3.04124763e-09 * T3; // species 63: P-C4H9 species[63] = +3.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + - 2.43205247e-09 * T3 + 0.00000000e+00 * T4; + 2.43205247e-09 * T3; // species 64: C7H15 species[64] = +3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4; + 5.17418142e-09 * T3; // species 65: P-C4H8 species[65] = +3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4; + 2.39744017e-09 * T3; // species 66: C5H10 species[66] = +3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4; + 3.06155241e-09 * T3; // species 67: C7H14 species[67] = +5.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + - 4.38018732e-09 * T3 + 0.00000000e+00 * T4; + 4.38018732e-09 * T3; // species 68: C7H15O species[68] = +7.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + - 4.74318493e-09 * T3 + 0.00000000e+00 * T4; + 4.74318493e-09 * T3; // species 69: C3H7CHO species[69] = +3.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + - 2.72102879e-09 * T3 + 0.00000000e+00 * T4; + 2.72102879e-09 * T3; // species 70: C4H7 species[70] = +8.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + 1.07343267e-09 * T3 - 6.36251837e-14 * T4; // species 71: C7H13 species[71] = +5.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + - 4.28951338e-09 * T3 + 0.00000000e+00 * T4; + 4.28951338e-09 * T3; // species 72: C5H9 species[72] = +3.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + - 2.98594285e-09 * T3 + 0.00000000e+00 * T4; + 2.98594285e-09 * T3; // species 73: C4H7O species[73] = +6.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + - 2.57805897e-09 * T3 + 0.00000000e+00 * T4; + 2.57805897e-09 * T3; // species 74: N-C3H7O species[74] = +3.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + - 2.18800366e-09 * T3 + 0.00000000e+00 * T4; + 2.18800366e-09 * T3; // species 75: I-C8H18 species[75] = +8.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + - 5.46436799e-09 * T3 + 0.00000000e+00 * T4; + 5.46436799e-09 * T3; // species 76: Y-C7H15 species[76] = +2.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + - 5.07586154e-09 * T3 + 0.00000000e+00 * T4; + 5.07586154e-09 * T3; // species 77: I-C4H8 species[77] = +2.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + - 2.41629691e-09 * T3 + 0.00000000e+00 * T4; + 2.41629691e-09 * T3; // species 78: I-C3H7 species[78] = +8.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + 7.47724500e-10 * T3 - 3.85442200e-14 * T4; // species 79: T-C4H9 species[79] = -1.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + - 3.25653506e-09 * T3 + 0.00000000e+00 * T4; + 3.25653506e-09 * T3; // species 80: C-C8H17 species[80] = +5.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + - 5.69648672e-09 * T3 + 0.00000000e+00 * T4; + 5.69648672e-09 * T3; // species 81: Y-C7H14 species[81] = +5.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + - 4.29182035e-09 * T3 + 0.00000000e+00 * T4; + 4.29182035e-09 * T3; // species 82: D-C8H17O species[82] = +1.04791401e+01 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + - 5.27482162e-09 * T3 + 0.00000000e+00 * T4; + 5.27482162e-09 * T3; // species 83: CH3COCH3 species[83] = +7.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + 1.02025553e-09 * T3 - 6.10903592e-14 * T4; // species 84: I-C4H7 species[84] = +4.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + - 1.93828198e-09 * T3 + 0.00000000e+00 * T4; + 1.93828198e-09 * T3; // species 85: X-C7H13 species[85] = +4.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + - 4.44249937e-09 * T3 + 0.00000000e+00 * T4; + 4.44249937e-09 * T3; // species 86: I-C3H5CHO species[86] = +7.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + - 1.80920430e-09 * T3 + 0.00000000e+00 * T4; + 1.80920430e-09 * T3; // species 87: T-C4H9O species[87] = +6.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + - 2.49415763e-09 * T3 + 0.00000000e+00 * T4; + 2.49415763e-09 * T3; // species 88: I-C4H7O species[88] = +4.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + - 2.50217365e-09 * T3 + 0.00000000e+00 * T4; + 2.50217365e-09 * T3; // species 89: C5H4CH2 species[89] = +2.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + 6.51056017e-09 * T3 - 6.96809087e-13 * T4; @@ -3143,11 +3146,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[157] = +2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -3160,6 +3158,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 21: AR + species[21] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -4116,8 +4119,7 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 34: C2H5O species[34] = -3.839326580000000e+03 * invT - 1.041126121000000e+01 - 2.462623490000000e+00 * logT - 1.047519795000000e-02 * T + - 1.565486250000000e-06 * T2 - 1.303671891666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.565486250000000e-06 * T2 - 1.303671891666667e-10 * T3; // species 35: N-C3H7 species[35] = +8.297953100000001e+03 * invT + 2.319155450000000e+01 - 7.704040500000000e+00 * logT - 8.020770000000000e-03 * T + @@ -4166,8 +4168,7 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 44: C2H3CHO species[44] = -1.290358860000000e+04 * invT + 9.035273310000001e+00 - 5.561545920000000e+00 * logT - 8.964791850000001e-03 * T + - 1.339107930000000e-06 * T2 - 1.102461458333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.339107930000000e-06 * T2 - 1.102461458333333e-10 * T3; // species 45: A-C3H5 species[45] = +1.830335140000000e+04 * invT - 9.118392529999999e+00 - 2.287949270000000e+00 * logT - 1.182007875000000e-02 * T + @@ -4211,8 +4212,7 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 53: C3H5O species[53] = +9.007574520000000e+03 * invT - 6.955204329999999e+00 - 3.390745770000000e+00 * logT - 1.206508100000000e-02 * T + - 1.894181566666667e-06 * T2 - 1.649174483333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.894181566666667e-06 * T2 - 1.649174483333333e-10 * T3; // species 54: C4H species[54] = +9.300524430000001e+04 * invT + 1.994577595000000e+01 - 7.449649250000000e+00 * logT - 2.615865870000000e-03 * T + @@ -4251,48 +4251,39 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 61: N-C7H16 species[61] = -2.725338900000000e+04 * invT + 2.158832740000000e+00 - 5.140792410000000e+00 * logT - 3.265393355000000e-02 * T + - 4.913793733333333e-06 * T2 - 4.114389383333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.913793733333333e-06 * T2 - 4.114389383333333e-10 * T3; // species 62: C5H11 species[62] = +3.434754680000000e+03 * invT + 1.452157510000000e+00 - 4.889206290000000e+00 * logT - 2.114172685000000e-02 * T + - 3.097385000000000e-06 * T2 - 2.534373025000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 3.097385000000000e-06 * T2 - 2.534373025000000e-10 * T3; // species 63: P-C4H9 species[63] = +6.659013040000000e+03 * invT - 3.486052770000000e+00 - 3.818123300000000e+00 * logT - 1.703952445000000e-02 * T + - 2.485590550000000e-06 * T2 - 2.026710391666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.485590550000000e-06 * T2 - 2.026710391666667e-10 * T3; // species 64: C7H15 species[64] = -3.370183570000000e+03 * invT - 1.053082971000000e+01 - 3.747211590000000e+00 * logT - 3.246725810000000e-02 * T + - 5.022350416666667e-06 * T2 - 4.311817850000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.022350416666667e-06 * T2 - 4.311817850000000e-10 * T3; // species 65: P-C4H8 species[65] = -2.521775340000000e+03 * invT - 6.970447730000000e+00 - 3.044703670000000e+00 * logT - 1.637258825000000e-02 * T + - 2.422720616666667e-06 * T2 - 1.997866808333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.422720616666667e-06 * T2 - 1.997866808333333e-10 * T3; // species 66: C5H10 species[66] = -5.701120710000000e+03 * invT - 2.867517420000000e+00 - 3.985805220000000e+00 * logT - 2.062149930000000e-02 * T + - 3.073174950000000e-06 * T2 - 2.551293675000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 3.073174950000000e-06 * T2 - 2.551293675000000e-10 * T3; // species 67: C7H14 species[67] = -1.334632990000000e+04 * invT + 2.934822450000000e+00 - 5.458582400000000e+00 * logT - 2.930788125000000e-02 * T + - 4.384823600000000e-06 * T2 - 3.650156100000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.384823600000000e-06 * T2 - 3.650156100000000e-10 * T3; // species 68: C7H15O species[68] = -1.967083000000000e+04 * invT + 9.456496590000000e+00 - 7.089946860000000e+00 * logT - 3.162342725000000e-02 * T + - 4.743694816666666e-06 * T2 - 3.952654108333334e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.743694816666666e-06 * T2 - 3.952654108333334e-10 * T3; // species 69: C3H7CHO species[69] = -2.763519120000000e+04 * invT - 4.441330870000001e+00 - 3.991435620000000e+00 * logT - 1.768012965000000e-02 * T + - 2.688286283333333e-06 * T2 - 2.267523991666666e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.688286283333333e-06 * T2 - 2.267523991666666e-10 * T3; // species 70: C4H7 species[70] = +2.046592940000000e+04 * invT + 2.594631908000000e+01 - 8.490737680000001e+00 * logT - 9.552848700000000e-03 * T + @@ -4301,38 +4292,31 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 71: C7H13 species[71] = +4.888522560000000e+03 * invT + 6.142896689000001e+00 - 5.783359400000000e+00 * logT - 2.804738580000000e-02 * T + - 4.247589533333334e-06 * T2 - 3.574594483333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.247589533333334e-06 * T2 - 3.574594483333333e-10 * T3; // species 72: C5H9 species[72] = +1.128890420000000e+04 * invT - 2.825799310000000e+00 - 3.784473840000000e+00 * logT - 1.964997575000000e-02 * T + - 2.966841666666667e-06 * T2 - 2.488285708333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.966841666666667e-06 * T2 - 2.488285708333333e-10 * T3; // species 73: C4H7O species[73] = +2.917906660000000e+03 * invT + 1.099108194000000e+01 - 6.219204030000000e+00 * logT - 1.551865550000000e-02 * T + - 2.456916383333333e-06 * T2 - 2.148382475000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.456916383333333e-06 * T2 - 2.148382475000000e-10 * T3; // species 74: N-C3H7O species[74] = -7.015631350000000e+03 * invT - 6.209256289999999e+00 - 3.425090770000000e+00 * logT - 1.465696060000000e-02 * T + - 2.190972633333333e-06 * T2 - 1.823336383333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.190972633333333e-06 * T2 - 1.823336383333333e-10 * T3; // species 75: I-C8H18 species[75] = -3.295838150000000e+04 * invT + 2.520255912000000e+01 - 8.113998120000000e+00 * logT - 3.594690725000000e-02 * T + - 5.428625750000000e-06 * T2 - 4.553639991666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.428625750000000e-06 * T2 - 4.553639991666667e-10 * T3; // species 76: Y-C7H15 species[76] = -6.159690860000000e+03 * invT - 1.499150625000000e+01 - 2.642189150000000e+00 * logT - 3.306165075000000e-02 * T + - 5.028236233333333e-06 * T2 - 4.229884616666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.028236233333333e-06 * T2 - 4.229884616666667e-10 * T3; // species 77: I-C4H8 species[77] = -4.226752360000000e+03 * invT - 6.522810499999999e+00 - 2.869585710000000e+00 * logT - 1.648246035000000e-02 * T + - 2.440520166666666e-06 * T2 - 2.013580758333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.440520166666666e-06 * T2 - 2.013580758333333e-10 * T3; // species 78: I-C3H7 species[78] = +5.313871000000000e+03 * invT + 2.998983900000000e+01 - 8.063369000000000e+00 * logT - 7.872440000000000e-03 * T + @@ -4341,23 +4325,19 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 79: T-C4H9 species[79] = +4.566080470000000e+03 * invT - 3.709777433000000e+01 + 1.586316030000000e+00 * logT - 2.111737530000000e-02 * T + - 3.221355400000000e-06 * T2 - 2.713779216666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 3.221355400000000e-06 * T2 - 2.713779216666667e-10 * T3; // species 80: C-C8H17 species[80] = -1.022038720000000e+04 * invT + 4.287376160000000e+00 - 5.379587580000000e+00 * logT - 3.639988355000000e-02 * T + - 5.584832933333334e-06 * T2 - 4.747072266666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.584832933333334e-06 * T2 - 4.747072266666667e-10 * T3; // species 81: Y-C7H14 species[81] = -1.614200300000000e+04 * invT + 5.591056022000000e+00 - 5.519499200000000e+00 * logT - 2.919941065000000e-02 * T + - 4.334767733333333e-06 * T2 - 3.576516958333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.334767733333333e-06 * T2 - 3.576516958333333e-10 * T3; // species 82: D-C8H17O species[82] = -2.542602620000000e+04 * invT + 3.524190400000000e+01 - 1.047914010000000e+01 * logT - 3.459651965000000e-02 * T + - 5.230947483333333e-06 * T2 - 4.395684683333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.230947483333333e-06 * T2 - 4.395684683333333e-10 * T3; // species 83: CH3COCH3 species[83] = -2.953689270000000e+04 * invT + 2.005714014000000e+01 - 7.297969740000000e+00 * logT - 8.782845649999999e-03 * T + @@ -4366,28 +4346,23 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 84: I-C4H7 species[84] = +1.341207180000000e+04 * invT + 5.914280800000000e+00 - 4.867182990000000e+00 * logT - 1.377055805000000e-02 * T + - 1.996933666666666e-06 * T2 - 1.615234983333334e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.996933666666666e-06 * T2 - 1.615234983333334e-10 * T3; // species 85: X-C7H13 species[85] = +1.470821840000000e+02 * invT - 2.585515760000001e+00 - 4.059179700000000e+00 * logT - 2.921339170000000e-02 * T + - 4.418427700000000e-06 * T2 - 3.702082808333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.418427700000000e-06 * T2 - 3.702082808333333e-10 * T3; // species 86: I-C3H5CHO species[86] = -1.728916010000000e+04 * invT + 1.849500814000000e+01 - 7.195978540000000e+00 * logT - 1.249781455000000e-02 * T + - 1.840855533333333e-06 * T2 - 1.507670250000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.840855533333333e-06 * T2 - 1.507670250000000e-10 * T3; // species 87: T-C4H9O species[87] = -1.533969150000000e+04 * invT + 1.394573251000000e+01 - 6.296768840000000e+00 * logT - 1.744742835000000e-02 * T + - 2.551251983333333e-06 * T2 - 2.078464691666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.551251983333333e-06 * T2 - 2.078464691666667e-10 * T3; // species 88: I-C4H7O species[88] = +4.118021160000000e+03 * invT + 2.075178299999996e-01 - 4.692092020000000e+00 * logT - 1.591422930000000e-02 * T + - 2.443156516666667e-06 * T2 - 2.085144708333334e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.443156516666667e-06 * T2 - 2.085144708333334e-10 * T3; // species 89: C5H4CH2 species[89] = +2.431556070000000e+04 * invT - 5.060217440000000e+00 - 2.781942140000000e+00 * logT - 2.031610080000000e-02 * T + @@ -4734,13 +4709,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474600000000001e-08 * T2 - 8.414198333333333e-12 * T3 + 3.376675500000000e-16 * T4; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -4753,6 +4721,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 21: AR + species[21] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -5709,8 +5681,7 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 34: C2H5O species[34] = -3.83932658e+03 * invT - 1.14112612e+01 - 2.46262349e+00 * logT - 1.04751979e-02 * T + - 1.56548625e-06 * T2 - 1.30367189e-10 * T3 - - 0.00000000e+00 * T4; + 1.56548625e-06 * T2 - 1.30367189e-10 * T3; // species 35: N-C3H7 species[35] = +8.29795310e+03 * invT + 2.21915545e+01 - 7.70404050e+00 * logT - 8.02077000e-03 * T + @@ -5759,8 +5730,7 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 44: C2H3CHO species[44] = -1.29035886e+04 * invT + 8.03527331e+00 - 5.56154592e+00 * logT - 8.96479185e-03 * T + - 1.33910793e-06 * T2 - 1.10246146e-10 * T3 - - 0.00000000e+00 * T4; + 1.33910793e-06 * T2 - 1.10246146e-10 * T3; // species 45: A-C3H5 species[45] = +1.83033514e+04 * invT - 1.01183925e+01 - 2.28794927e+00 * logT - 1.18200788e-02 * T + @@ -5804,8 +5774,7 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 53: C3H5O species[53] = +9.00757452e+03 * invT - 7.95520433e+00 - 3.39074577e+00 * logT - 1.20650810e-02 * T + - 1.89418157e-06 * T2 - 1.64917448e-10 * T3 - - 0.00000000e+00 * T4; + 1.89418157e-06 * T2 - 1.64917448e-10 * T3; // species 54: C4H species[54] = +9.30052443e+04 * invT + 1.89457759e+01 - 7.44964925e+00 * logT - 2.61586587e-03 * T + @@ -5844,48 +5813,39 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 61: N-C7H16 species[61] = -2.72533890e+04 * invT + 1.15883274e+00 - 5.14079241e+00 * logT - 3.26539335e-02 * T + - 4.91379373e-06 * T2 - 4.11438938e-10 * T3 - - 0.00000000e+00 * T4; + 4.91379373e-06 * T2 - 4.11438938e-10 * T3; // species 62: C5H11 species[62] = +3.43475468e+03 * invT + 4.52157510e-01 - 4.88920629e+00 * logT - 2.11417269e-02 * T + - 3.09738500e-06 * T2 - 2.53437302e-10 * T3 - - 0.00000000e+00 * T4; + 3.09738500e-06 * T2 - 2.53437302e-10 * T3; // species 63: P-C4H9 species[63] = +6.65901304e+03 * invT - 4.48605277e+00 - 3.81812330e+00 * logT - 1.70395244e-02 * T + - 2.48559055e-06 * T2 - 2.02671039e-10 * T3 - - 0.00000000e+00 * T4; + 2.48559055e-06 * T2 - 2.02671039e-10 * T3; // species 64: C7H15 species[64] = -3.37018357e+03 * invT - 1.15308297e+01 - 3.74721159e+00 * logT - 3.24672581e-02 * T + - 5.02235042e-06 * T2 - 4.31181785e-10 * T3 - - 0.00000000e+00 * T4; + 5.02235042e-06 * T2 - 4.31181785e-10 * T3; // species 65: P-C4H8 species[65] = -2.52177534e+03 * invT - 7.97044773e+00 - 3.04470367e+00 * logT - 1.63725883e-02 * T + - 2.42272062e-06 * T2 - 1.99786681e-10 * T3 - - 0.00000000e+00 * T4; + 2.42272062e-06 * T2 - 1.99786681e-10 * T3; // species 66: C5H10 species[66] = -5.70112071e+03 * invT - 3.86751742e+00 - 3.98580522e+00 * logT - 2.06214993e-02 * T + - 3.07317495e-06 * T2 - 2.55129368e-10 * T3 - - 0.00000000e+00 * T4; + 3.07317495e-06 * T2 - 2.55129368e-10 * T3; // species 67: C7H14 species[67] = -1.33463299e+04 * invT + 1.93482245e+00 - 5.45858240e+00 * logT - 2.93078813e-02 * T + - 4.38482360e-06 * T2 - 3.65015610e-10 * T3 - - 0.00000000e+00 * T4; + 4.38482360e-06 * T2 - 3.65015610e-10 * T3; // species 68: C7H15O species[68] = -1.96708300e+04 * invT + 8.45649659e+00 - 7.08994686e+00 * logT - 3.16234273e-02 * T + - 4.74369482e-06 * T2 - 3.95265411e-10 * T3 - - 0.00000000e+00 * T4; + 4.74369482e-06 * T2 - 3.95265411e-10 * T3; // species 69: C3H7CHO species[69] = -2.76351912e+04 * invT - 5.44133087e+00 - 3.99143562e+00 * logT - 1.76801297e-02 * T + - 2.68828628e-06 * T2 - 2.26752399e-10 * T3 - - 0.00000000e+00 * T4; + 2.68828628e-06 * T2 - 2.26752399e-10 * T3; // species 70: C4H7 species[70] = +2.04659294e+04 * invT + 2.49463191e+01 - 8.49073768e+00 * logT - 9.55284870e-03 * T + @@ -5894,38 +5854,31 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 71: C7H13 species[71] = +4.88852256e+03 * invT + 5.14289669e+00 - 5.78335940e+00 * logT - 2.80473858e-02 * T + - 4.24758953e-06 * T2 - 3.57459448e-10 * T3 - - 0.00000000e+00 * T4; + 4.24758953e-06 * T2 - 3.57459448e-10 * T3; // species 72: C5H9 species[72] = +1.12889042e+04 * invT - 3.82579931e+00 - 3.78447384e+00 * logT - 1.96499757e-02 * T + - 2.96684167e-06 * T2 - 2.48828571e-10 * T3 - - 0.00000000e+00 * T4; + 2.96684167e-06 * T2 - 2.48828571e-10 * T3; // species 73: C4H7O species[73] = +2.91790666e+03 * invT + 9.99108194e+00 - 6.21920403e+00 * logT - 1.55186555e-02 * T + - 2.45691638e-06 * T2 - 2.14838247e-10 * T3 - - 0.00000000e+00 * T4; + 2.45691638e-06 * T2 - 2.14838247e-10 * T3; // species 74: N-C3H7O species[74] = -7.01563135e+03 * invT - 7.20925629e+00 - 3.42509077e+00 * logT - 1.46569606e-02 * T + - 2.19097263e-06 * T2 - 1.82333638e-10 * T3 - - 0.00000000e+00 * T4; + 2.19097263e-06 * T2 - 1.82333638e-10 * T3; // species 75: I-C8H18 species[75] = -3.29583815e+04 * invT + 2.42025591e+01 - 8.11399812e+00 * logT - 3.59469073e-02 * T + - 5.42862575e-06 * T2 - 4.55363999e-10 * T3 - - 0.00000000e+00 * T4; + 5.42862575e-06 * T2 - 4.55363999e-10 * T3; // species 76: Y-C7H15 species[76] = -6.15969086e+03 * invT - 1.59915063e+01 - 2.64218915e+00 * logT - 3.30616507e-02 * T + - 5.02823623e-06 * T2 - 4.22988462e-10 * T3 - - 0.00000000e+00 * T4; + 5.02823623e-06 * T2 - 4.22988462e-10 * T3; // species 77: I-C4H8 species[77] = -4.22675236e+03 * invT - 7.52281050e+00 - 2.86958571e+00 * logT - 1.64824603e-02 * T + - 2.44052017e-06 * T2 - 2.01358076e-10 * T3 - - 0.00000000e+00 * T4; + 2.44052017e-06 * T2 - 2.01358076e-10 * T3; // species 78: I-C3H7 species[78] = +5.31387100e+03 * invT + 2.89898390e+01 - 8.06336900e+00 * logT - 7.87244000e-03 * T + @@ -5934,23 +5887,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 79: T-C4H9 species[79] = +4.56608047e+03 * invT - 3.80977743e+01 + 1.58631603e+00 * logT - 2.11173753e-02 * T + - 3.22135540e-06 * T2 - 2.71377922e-10 * T3 - - 0.00000000e+00 * T4; + 3.22135540e-06 * T2 - 2.71377922e-10 * T3; // species 80: C-C8H17 species[80] = -1.02203872e+04 * invT + 3.28737616e+00 - 5.37958758e+00 * logT - 3.63998835e-02 * T + - 5.58483293e-06 * T2 - 4.74707227e-10 * T3 - - 0.00000000e+00 * T4; + 5.58483293e-06 * T2 - 4.74707227e-10 * T3; // species 81: Y-C7H14 species[81] = -1.61420030e+04 * invT + 4.59105602e+00 - 5.51949920e+00 * logT - 2.91994107e-02 * T + - 4.33476773e-06 * T2 - 3.57651696e-10 * T3 - - 0.00000000e+00 * T4; + 4.33476773e-06 * T2 - 3.57651696e-10 * T3; // species 82: D-C8H17O species[82] = -2.54260262e+04 * invT + 3.42419040e+01 - 1.04791401e+01 * logT - 3.45965196e-02 * T + - 5.23094748e-06 * T2 - 4.39568468e-10 * T3 - - 0.00000000e+00 * T4; + 5.23094748e-06 * T2 - 4.39568468e-10 * T3; // species 83: CH3COCH3 species[83] = -2.95368927e+04 * invT + 1.90571401e+01 - 7.29796974e+00 * logT - 8.78284565e-03 * T + @@ -5959,28 +5908,23 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 84: I-C4H7 species[84] = +1.34120718e+04 * invT + 4.91428080e+00 - 4.86718299e+00 * logT - 1.37705580e-02 * T + - 1.99693367e-06 * T2 - 1.61523498e-10 * T3 - - 0.00000000e+00 * T4; + 1.99693367e-06 * T2 - 1.61523498e-10 * T3; // species 85: X-C7H13 species[85] = +1.47082184e+02 * invT - 3.58551576e+00 - 4.05917970e+00 * logT - 2.92133917e-02 * T + - 4.41842770e-06 * T2 - 3.70208281e-10 * T3 - - 0.00000000e+00 * T4; + 4.41842770e-06 * T2 - 3.70208281e-10 * T3; // species 86: I-C3H5CHO species[86] = -1.72891601e+04 * invT + 1.74950081e+01 - 7.19597854e+00 * logT - 1.24978145e-02 * T + - 1.84085553e-06 * T2 - 1.50767025e-10 * T3 - - 0.00000000e+00 * T4; + 1.84085553e-06 * T2 - 1.50767025e-10 * T3; // species 87: T-C4H9O species[87] = -1.53396915e+04 * invT + 1.29457325e+01 - 6.29676884e+00 * logT - 1.74474283e-02 * T + - 2.55125198e-06 * T2 - 2.07846469e-10 * T3 - - 0.00000000e+00 * T4; + 2.55125198e-06 * T2 - 2.07846469e-10 * T3; // species 88: I-C4H7O species[88] = +4.11802116e+03 * invT - 7.92482170e-01 - 4.69209202e+00 * logT - 1.59142293e-02 * T + - 2.44315652e-06 * T2 - 2.08514471e-10 * T3 - - 0.00000000e+00 * T4; + 2.44315652e-06 * T2 - 2.08514471e-10 * T3; // species 89: C5H4CH2 species[89] = +2.43155607e+04 * invT - 6.06021744e+00 - 2.78194214e+00 * logT - 2.03161008e-02 * T + @@ -6327,12 +6271,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460000e-08 * T2 - 8.41419833e-12 * T3 + 3.37667550e-16 * T4; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = -7.45375000e+02 * invT - 2.86600000e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -6344,6 +6282,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 21: AR + species[21] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -7109,8 +7051,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.83166880e+04 * invT; // species 34: C2H5O species[34] = +1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - - 3.83932658e+03 * invT; + 3.91101567e-10 * T3 - 3.83932658e+03 * invT; // species 35: N-C3H7 species[35] = +6.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + @@ -7149,8 +7090,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 6.28977574e+04 * invT; // species 44: C2H3CHO species[44] = +4.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + - 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - - 1.29035886e+04 * invT; + 3.30738438e-10 * T3 - 1.29035886e+04 * invT; // species 45: A-C3H5 species[45] = +1.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + @@ -7185,8 +7125,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.87351148e+04 * invT; // species 53: C3H5O species[53] = +2.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + - 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + - 9.00757452e+03 * invT; + 4.94752345e-10 * T3 + 9.00757452e+03 * invT; // species 54: C4H species[54] = +6.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + 7.51669528e-11 * T3 - 2.32243092e-15 * T4 + @@ -7217,116 +7156,91 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 8.09883905e+03 * invT; // species 61: N-C7H16 species[61] = +4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - - 2.72533890e+04 * invT; + 1.23431681e-09 * T3 - 2.72533890e+04 * invT; // species 62: C5H11 species[62] = +3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + - 3.43475468e+03 * invT; + 7.60311908e-10 * T3 + 3.43475468e+03 * invT; // species 63: P-C4H9 species[63] = +2.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + - 6.08013118e-10 * T3 + 0.00000000e+00 * T4 + - 6.65901304e+03 * invT; + 6.08013118e-10 * T3 + 6.65901304e+03 * invT; // species 64: C7H15 species[64] = +2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - - 3.37018357e+03 * invT; + 1.29354536e-09 * T3 - 3.37018357e+03 * invT; // species 65: P-C4H8 species[65] = +2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - - 2.52177534e+03 * invT; + 5.99360043e-10 * T3 - 2.52177534e+03 * invT; // species 66: C5H10 species[66] = +2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - - 5.70112071e+03 * invT; + 7.65388102e-10 * T3 - 5.70112071e+03 * invT; // species 67: C7H14 species[67] = +4.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + - 1.09504683e-09 * T3 + 0.00000000e+00 * T4 - - 1.33463299e+04 * invT; + 1.09504683e-09 * T3 - 1.33463299e+04 * invT; // species 68: C7H15O species[68] = +6.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + - 1.18579623e-09 * T3 + 0.00000000e+00 * T4 - - 1.96708300e+04 * invT; + 1.18579623e-09 * T3 - 1.96708300e+04 * invT; // species 69: C3H7CHO species[69] = +2.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + - 6.80257197e-10 * T3 + 0.00000000e+00 * T4 - - 2.76351912e+04 * invT; + 6.80257197e-10 * T3 - 2.76351912e+04 * invT; // species 70: C4H7 species[70] = +7.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT; // species 71: C7H13 species[71] = +4.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + - 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + - 4.88852256e+03 * invT; + 1.07237834e-09 * T3 + 4.88852256e+03 * invT; // species 72: C5H9 species[72] = +2.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + - 7.46485712e-10 * T3 + 0.00000000e+00 * T4 + - 1.12889042e+04 * invT; + 7.46485712e-10 * T3 + 1.12889042e+04 * invT; // species 73: C4H7O species[73] = +5.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + - 6.44514742e-10 * T3 + 0.00000000e+00 * T4 + - 2.91790666e+03 * invT; + 6.44514742e-10 * T3 + 2.91790666e+03 * invT; // species 74: N-C3H7O species[74] = +2.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + - 5.47000915e-10 * T3 + 0.00000000e+00 * T4 - - 7.01563135e+03 * invT; + 5.47000915e-10 * T3 - 7.01563135e+03 * invT; // species 75: I-C8H18 species[75] = +7.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + - 1.36609200e-09 * T3 + 0.00000000e+00 * T4 - - 3.29583815e+04 * invT; + 1.36609200e-09 * T3 - 3.29583815e+04 * invT; // species 76: Y-C7H15 species[76] = +1.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + - 1.26896539e-09 * T3 + 0.00000000e+00 * T4 - - 6.15969086e+03 * invT; + 1.26896539e-09 * T3 - 6.15969086e+03 * invT; // species 77: I-C4H8 species[77] = +1.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + - 6.04074228e-10 * T3 + 0.00000000e+00 * T4 - - 4.22675236e+03 * invT; + 6.04074228e-10 * T3 - 4.22675236e+03 * invT; // species 78: I-C3H7 species[78] = +7.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT; // species 79: T-C4H9 species[79] = -2.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + - 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + - 4.56608047e+03 * invT; + 8.14133765e-10 * T3 + 4.56608047e+03 * invT; // species 80: C-C8H17 species[80] = +4.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + - 1.42412168e-09 * T3 + 0.00000000e+00 * T4 - - 1.02203872e+04 * invT; + 1.42412168e-09 * T3 - 1.02203872e+04 * invT; // species 81: Y-C7H14 species[81] = +4.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + - 1.07295509e-09 * T3 + 0.00000000e+00 * T4 - - 1.61420030e+04 * invT; + 1.07295509e-09 * T3 - 1.61420030e+04 * invT; // species 82: D-C8H17O species[82] = +9.47914010e+00 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + - 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - - 2.54260262e+04 * invT; + 1.31870540e-09 * T3 - 2.54260262e+04 * invT; // species 83: CH3COCH3 species[83] = +6.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT; // species 84: I-C4H7 species[84] = +3.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + - 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + - 1.34120718e+04 * invT; + 4.84570495e-10 * T3 + 1.34120718e+04 * invT; // species 85: X-C7H13 species[85] = +3.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + - 1.11062484e-09 * T3 + 0.00000000e+00 * T4 + - 1.47082184e+02 * invT; + 1.11062484e-09 * T3 + 1.47082184e+02 * invT; // species 86: I-C3H5CHO species[86] = +6.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + - 4.52301075e-10 * T3 + 0.00000000e+00 * T4 - - 1.72891601e+04 * invT; + 4.52301075e-10 * T3 - 1.72891601e+04 * invT; // species 87: T-C4H9O species[87] = +5.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + - 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - - 1.53396915e+04 * invT; + 6.23539407e-10 * T3 - 1.53396915e+04 * invT; // species 88: I-C4H7O species[88] = +3.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + - 6.25543413e-10 * T3 + 0.00000000e+00 * T4 + - 4.11802116e+03 * invT; + 6.25543413e-10 * T3 + 4.11802116e+03 * invT; // species 89: C5H4CH2 species[89] = +1.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + 1.62764004e-09 * T3 - 1.39361817e-13 * T4 + @@ -7604,12 +7518,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -7621,6 +7529,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 21: AR + species[21] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -8386,8 +8298,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.83166880e+04 * invT; // species 34: C2H5O species[34] = +2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - - 3.83932658e+03 * invT; + 3.91101567e-10 * T3 - 3.83932658e+03 * invT; // species 35: N-C3H7 species[35] = +7.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + @@ -8426,8 +8337,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 6.28977574e+04 * invT; // species 44: C2H3CHO species[44] = +5.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + - 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - - 1.29035886e+04 * invT; + 3.30738438e-10 * T3 - 1.29035886e+04 * invT; // species 45: A-C3H5 species[45] = +2.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + @@ -8462,8 +8372,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.87351148e+04 * invT; // species 53: C3H5O species[53] = +3.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + - 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + - 9.00757452e+03 * invT; + 4.94752345e-10 * T3 + 9.00757452e+03 * invT; // species 54: C4H species[54] = +7.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + 7.51669528e-11 * T3 - 2.32243092e-15 * T4 + @@ -8494,116 +8403,91 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 8.09883905e+03 * invT; // species 61: N-C7H16 species[61] = +5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - - 2.72533890e+04 * invT; + 1.23431681e-09 * T3 - 2.72533890e+04 * invT; // species 62: C5H11 species[62] = +4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + - 3.43475468e+03 * invT; + 7.60311908e-10 * T3 + 3.43475468e+03 * invT; // species 63: P-C4H9 species[63] = +3.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + - 6.08013118e-10 * T3 + 0.00000000e+00 * T4 + - 6.65901304e+03 * invT; + 6.08013118e-10 * T3 + 6.65901304e+03 * invT; // species 64: C7H15 species[64] = +3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - - 3.37018357e+03 * invT; + 1.29354536e-09 * T3 - 3.37018357e+03 * invT; // species 65: P-C4H8 species[65] = +3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - - 2.52177534e+03 * invT; + 5.99360043e-10 * T3 - 2.52177534e+03 * invT; // species 66: C5H10 species[66] = +3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - - 5.70112071e+03 * invT; + 7.65388102e-10 * T3 - 5.70112071e+03 * invT; // species 67: C7H14 species[67] = +5.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + - 1.09504683e-09 * T3 + 0.00000000e+00 * T4 - - 1.33463299e+04 * invT; + 1.09504683e-09 * T3 - 1.33463299e+04 * invT; // species 68: C7H15O species[68] = +7.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + - 1.18579623e-09 * T3 + 0.00000000e+00 * T4 - - 1.96708300e+04 * invT; + 1.18579623e-09 * T3 - 1.96708300e+04 * invT; // species 69: C3H7CHO species[69] = +3.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + - 6.80257197e-10 * T3 + 0.00000000e+00 * T4 - - 2.76351912e+04 * invT; + 6.80257197e-10 * T3 - 2.76351912e+04 * invT; // species 70: C4H7 species[70] = +8.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT; // species 71: C7H13 species[71] = +5.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + - 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + - 4.88852256e+03 * invT; + 1.07237834e-09 * T3 + 4.88852256e+03 * invT; // species 72: C5H9 species[72] = +3.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + - 7.46485712e-10 * T3 + 0.00000000e+00 * T4 + - 1.12889042e+04 * invT; + 7.46485712e-10 * T3 + 1.12889042e+04 * invT; // species 73: C4H7O species[73] = +6.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + - 6.44514742e-10 * T3 + 0.00000000e+00 * T4 + - 2.91790666e+03 * invT; + 6.44514742e-10 * T3 + 2.91790666e+03 * invT; // species 74: N-C3H7O species[74] = +3.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + - 5.47000915e-10 * T3 + 0.00000000e+00 * T4 - - 7.01563135e+03 * invT; + 5.47000915e-10 * T3 - 7.01563135e+03 * invT; // species 75: I-C8H18 species[75] = +8.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + - 1.36609200e-09 * T3 + 0.00000000e+00 * T4 - - 3.29583815e+04 * invT; + 1.36609200e-09 * T3 - 3.29583815e+04 * invT; // species 76: Y-C7H15 species[76] = +2.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + - 1.26896539e-09 * T3 + 0.00000000e+00 * T4 - - 6.15969086e+03 * invT; + 1.26896539e-09 * T3 - 6.15969086e+03 * invT; // species 77: I-C4H8 species[77] = +2.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + - 6.04074228e-10 * T3 + 0.00000000e+00 * T4 - - 4.22675236e+03 * invT; + 6.04074228e-10 * T3 - 4.22675236e+03 * invT; // species 78: I-C3H7 species[78] = +8.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT; // species 79: T-C4H9 species[79] = -1.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + - 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + - 4.56608047e+03 * invT; + 8.14133765e-10 * T3 + 4.56608047e+03 * invT; // species 80: C-C8H17 species[80] = +5.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + - 1.42412168e-09 * T3 + 0.00000000e+00 * T4 - - 1.02203872e+04 * invT; + 1.42412168e-09 * T3 - 1.02203872e+04 * invT; // species 81: Y-C7H14 species[81] = +5.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + - 1.07295509e-09 * T3 + 0.00000000e+00 * T4 - - 1.61420030e+04 * invT; + 1.07295509e-09 * T3 - 1.61420030e+04 * invT; // species 82: D-C8H17O species[82] = +1.04791401e+01 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + - 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - - 2.54260262e+04 * invT; + 1.31870540e-09 * T3 - 2.54260262e+04 * invT; // species 83: CH3COCH3 species[83] = +7.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT; // species 84: I-C4H7 species[84] = +4.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + - 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + - 1.34120718e+04 * invT; + 4.84570495e-10 * T3 + 1.34120718e+04 * invT; // species 85: X-C7H13 species[85] = +4.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + - 1.11062484e-09 * T3 + 0.00000000e+00 * T4 + - 1.47082184e+02 * invT; + 1.11062484e-09 * T3 + 1.47082184e+02 * invT; // species 86: I-C3H5CHO species[86] = +7.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + - 4.52301075e-10 * T3 + 0.00000000e+00 * T4 - - 1.72891601e+04 * invT; + 4.52301075e-10 * T3 - 1.72891601e+04 * invT; // species 87: T-C4H9O species[87] = +6.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + - 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - - 1.53396915e+04 * invT; + 6.23539407e-10 * T3 - 1.53396915e+04 * invT; // species 88: I-C4H7O species[88] = +4.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + - 6.25543413e-10 * T3 + 0.00000000e+00 * T4 + - 4.11802116e+03 * invT; + 6.25543413e-10 * T3 + 4.11802116e+03 * invT; // species 89: C5H4CH2 species[89] = +2.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + 1.62764004e-09 * T3 - 1.39361817e-13 * T4 + @@ -8881,12 +8765,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -8898,6 +8776,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 21: AR + species[21] = +2.50000000e+00 * logT + 4.36600000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -9663,8 +9545,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 3.72159475e-15 * T4 + 6.40237010e-01; // species 34: C2H5O species[34] = +2.46262349e+00 * logT + 2.09503959e-02 * T - - 4.69645875e-06 * T2 + 5.21468757e-10 * T3 + - 0.00000000e+00 * T4 + 1.28738847e+01; + 4.69645875e-06 * T2 + 5.21468757e-10 * T3 + 1.28738847e+01; // species 35: N-C3H7 species[35] = +7.70404050e+00 * logT + 1.60415400e-02 * T - 2.64079835e-06 * T2 + 2.54181343e-10 * T3 - @@ -9703,8 +9584,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.21004188e-14 * T4 - 1.05283126e+01; // species 44: C2H3CHO species[44] = +5.56154592e+00 * logT + 1.79295837e-02 * T - - 4.01732379e-06 * T2 + 4.40984583e-10 * T3 + - 0.00000000e+00 * T4 - 3.47372739e+00; + 4.01732379e-06 * T2 + 4.40984583e-10 * T3 - 3.47372739e+00; // species 45: A-C3H5 species[45] = +2.28794927e+00 * logT + 2.36401575e-02 * T - 6.39457250e-06 * T2 + 1.12279513e-09 * T3 - @@ -9739,8 +9619,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.66337905e-14 * T4 + 8.93041515e+00; // species 53: C3H5O species[53] = +3.39074577e+00 * logT + 2.41301620e-02 * T - - 5.68254470e-06 * T2 + 6.59669793e-10 * T3 + - 0.00000000e+00 * T4 + 1.03459501e+01; + 5.68254470e-06 * T2 + 6.59669793e-10 * T3 + 1.03459501e+01; // species 54: C4H species[54] = +7.44964925e+00 * logT + 5.23173174e-03 * T - 9.81701915e-07 * T2 + 1.00222604e-10 * T3 - @@ -9771,116 +9650,91 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.15091315e-13 * T4 + 2.06566629e+01; // species 61: N-C7H16 species[61] = +5.14079241e+00 * logT + 6.53078671e-02 * T - - 1.47413812e-05 * T2 + 1.64575575e-09 * T3 + - 0.00000000e+00 * T4 + 2.98195967e+00; + 1.47413812e-05 * T2 + 1.64575575e-09 * T3 + 2.98195967e+00; // species 62: C5H11 species[62] = +4.88920629e+00 * logT + 4.22834537e-02 * T - - 9.29215500e-06 * T2 + 1.01374921e-09 * T3 + - 0.00000000e+00 * T4 + 3.43704878e+00; + 9.29215500e-06 * T2 + 1.01374921e-09 * T3 + 3.43704878e+00; // species 63: P-C4H9 species[63] = +3.81812330e+00 * logT + 3.40790489e-02 * T - - 7.45677165e-06 * T2 + 8.10684157e-10 * T3 + - 0.00000000e+00 * T4 + 7.30417607e+00; + 7.45677165e-06 * T2 + 8.10684157e-10 * T3 + 7.30417607e+00; // species 64: C7H15 species[64] = +3.74721159e+00 * logT + 6.49345162e-02 * T - - 1.50670513e-05 * T2 + 1.72472714e-09 * T3 + - 0.00000000e+00 * T4 + 1.42780413e+01; + 1.50670513e-05 * T2 + 1.72472714e-09 * T3 + 1.42780413e+01; // species 65: P-C4H8 species[65] = +3.04470367e+00 * logT + 3.27451765e-02 * T - - 7.26816185e-06 * T2 + 7.99146723e-10 * T3 + - 0.00000000e+00 * T4 + 1.00151514e+01; + 7.26816185e-06 * T2 + 7.99146723e-10 * T3 + 1.00151514e+01; // species 66: C5H10 species[66] = +3.98580522e+00 * logT + 4.12429986e-02 * T - - 9.21952485e-06 * T2 + 1.02051747e-09 * T3 + - 0.00000000e+00 * T4 + 6.85332264e+00; + 9.21952485e-06 * T2 + 1.02051747e-09 * T3 + 6.85332264e+00; // species 67: C7H14 species[67] = +5.45858240e+00 * logT + 5.86157625e-02 * T - - 1.31544708e-05 * T2 + 1.46006244e-09 * T3 + - 0.00000000e+00 * T4 + 2.52375995e+00; + 1.31544708e-05 * T2 + 1.46006244e-09 * T3 + 2.52375995e+00; // species 68: C7H15O species[68] = +7.08994686e+00 * logT + 6.32468545e-02 * T - - 1.42310845e-05 * T2 + 1.58106164e-09 * T3 + - 0.00000000e+00 * T4 - 2.36654973e+00; + 1.42310845e-05 * T2 + 1.58106164e-09 * T3 - 2.36654973e+00; // species 69: C3H7CHO species[69] = +3.99143562e+00 * logT + 3.53602593e-02 * T - - 8.06485885e-06 * T2 + 9.07009597e-10 * T3 + - 0.00000000e+00 * T4 + 8.43276649e+00; + 8.06485885e-06 * T2 + 9.07009597e-10 * T3 + 8.43276649e+00; // species 70: C4H7 species[70] = +8.49073768e+00 * logT + 1.91056974e-02 * T - 3.37185332e-06 * T2 + 3.57810890e-10 * T3 - 1.59062959e-14 * T4 - 1.74555814e+01; // species 71: C7H13 species[71] = +5.78335940e+00 * logT + 5.60947716e-02 * T - - 1.27427686e-05 * T2 + 1.42983779e-09 * T3 + - 0.00000000e+00 * T4 - 3.59537289e-01; + 1.27427686e-05 * T2 + 1.42983779e-09 * T3 - 3.59537289e-01; // species 72: C5H9 species[72] = +3.78447384e+00 * logT + 3.92999515e-02 * T - - 8.90052500e-06 * T2 + 9.95314283e-10 * T3 + - 0.00000000e+00 * T4 + 6.61027315e+00; + 8.90052500e-06 * T2 + 9.95314283e-10 * T3 + 6.61027315e+00; // species 73: C4H7O species[73] = +6.21920403e+00 * logT + 3.10373110e-02 * T - - 7.37074915e-06 * T2 + 8.59352990e-10 * T3 + - 0.00000000e+00 * T4 - 4.77187791e+00; + 7.37074915e-06 * T2 + 8.59352990e-10 * T3 - 4.77187791e+00; // species 74: N-C3H7O species[74] = +3.42509077e+00 * logT + 2.93139212e-02 * T - - 6.57291790e-06 * T2 + 7.29334553e-10 * T3 + - 0.00000000e+00 * T4 + 9.63434706e+00; + 6.57291790e-06 * T2 + 7.29334553e-10 * T3 + 9.63434706e+00; // species 75: I-C8H18 species[75] = +8.11399812e+00 * logT + 7.18938145e-02 * T - - 1.62858772e-05 * T2 + 1.82145600e-09 * T3 + - 0.00000000e+00 * T4 - 1.70885610e+01; + 1.62858772e-05 * T2 + 1.82145600e-09 * T3 - 1.70885610e+01; // species 76: Y-C7H15 species[76] = +2.64218915e+00 * logT + 6.61233015e-02 * T - - 1.50847087e-05 * T2 + 1.69195385e-09 * T3 + - 0.00000000e+00 * T4 + 1.76336954e+01; + 1.50847087e-05 * T2 + 1.69195385e-09 * T3 + 1.76336954e+01; // species 77: I-C4H8 species[77] = +2.86958571e+00 * logT + 3.29649207e-02 * T - - 7.32156050e-06 * T2 + 8.05432303e-10 * T3 + - 0.00000000e+00 * T4 + 9.39239621e+00; + 7.32156050e-06 * T2 + 8.05432303e-10 * T3 + 9.39239621e+00; // species 78: I-C3H7 species[78] = +8.06336900e+00 * logT + 1.57448800e-02 * T - 2.59119600e-06 * T2 + 2.49241500e-10 * T3 - 9.63605500e-15 * T4 - 2.19264700e+01; // species 79: T-C4H9 species[79] = -1.58631603e+00 * logT + 4.22347506e-02 * T - - 9.66406620e-06 * T2 + 1.08551169e-09 * T3 + - 0.00000000e+00 * T4 + 3.55114583e+01; + 9.66406620e-06 * T2 + 1.08551169e-09 * T3 + 3.55114583e+01; // species 80: C-C8H17 species[80] = +5.37958758e+00 * logT + 7.27997671e-02 * T - - 1.67544988e-05 * T2 + 1.89882891e-09 * T3 + - 0.00000000e+00 * T4 + 1.09221142e+00; + 1.67544988e-05 * T2 + 1.89882891e-09 * T3 + 1.09221142e+00; // species 81: Y-C7H14 species[81] = +5.51949920e+00 * logT + 5.83988213e-02 * T - - 1.30043032e-05 * T2 + 1.43060678e-09 * T3 + - 0.00000000e+00 * T4 - 7.15568220e-02; + 1.30043032e-05 * T2 + 1.43060678e-09 * T3 - 7.15568220e-02; // species 82: D-C8H17O species[82] = +1.04791401e+01 * logT + 6.91930393e-02 * T - - 1.56928425e-05 * T2 + 1.75827387e-09 * T3 + - 0.00000000e+00 * T4 - 2.47627639e+01; + 1.56928425e-05 * T2 + 1.75827387e-09 * T3 - 2.47627639e+01; // species 83: CH3COCH3 species[83] = +7.29796974e+00 * logT + 1.75656913e-02 * T - 3.15839033e-06 * T2 + 3.40085177e-10 * T3 - 1.52725898e-14 * T4 - 1.27591704e+01; // species 84: I-C4H7 species[84] = +4.86718299e+00 * logT + 2.75411161e-02 * T - - 5.99080100e-06 * T2 + 6.46093993e-10 * T3 + - 0.00000000e+00 * T4 - 1.04709781e+00; + 5.99080100e-06 * T2 + 6.46093993e-10 * T3 - 1.04709781e+00; // species 85: X-C7H13 species[85] = +4.05917970e+00 * logT + 5.84267834e-02 * T - - 1.32552831e-05 * T2 + 1.48083312e-09 * T3 + - 0.00000000e+00 * T4 + 6.64469546e+00; + 1.32552831e-05 * T2 + 1.48083312e-09 * T3 + 6.64469546e+00; // species 86: I-C3H5CHO species[86] = +7.19597854e+00 * logT + 2.49956291e-02 * T - - 5.52256660e-06 * T2 + 6.03068100e-10 * T3 + - 0.00000000e+00 * T4 - 1.12990296e+01; + 5.52256660e-06 * T2 + 6.03068100e-10 * T3 - 1.12990296e+01; // species 87: T-C4H9O species[87] = +6.29676884e+00 * logT + 3.48948567e-02 * T - - 7.65375595e-06 * T2 + 8.31385877e-10 * T3 + - 0.00000000e+00 * T4 - 7.64896367e+00; + 7.65375595e-06 * T2 + 8.31385877e-10 * T3 - 7.64896367e+00; // species 88: I-C4H7O species[88] = +4.69209202e+00 * logT + 3.18284586e-02 * T - - 7.32946955e-06 * T2 + 8.34057883e-10 * T3 + - 0.00000000e+00 * T4 + 4.48457419e+00; + 7.32946955e-06 * T2 + 8.34057883e-10 * T3 + 4.48457419e+00; // species 89: C5H4CH2 species[89] = +2.78194214e+00 * logT + 4.06322016e-02 * T - 1.17514664e-05 * T2 + 2.17018672e-09 * T3 - @@ -10158,12 +10012,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238000e-07 * T2 + 3.36567933e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } - - // species with no change at a midpoint T - // species 21: AR - species[21] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600000e+00; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -10172,7 +10020,10 @@ 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 across T + // species 21: AR + species[21] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -10748,8 +10599,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[33] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - 5.95455160e-14 * T3; // species 34: C2H5O - species[34] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2 + - 0.00000000e+00 * T3; + species[34] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2; // species 35: N-C3H7 species[35] = +1.60415400e-02 - 1.05631934e-05 * T + 2.28763209e-09 * T2 - 1.57413848e-13 * T3; @@ -10778,8 +10628,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[43] = +1.19580846e-02 - 1.05343135e-05 * T + 3.29945625e-09 * T2 - 3.53606700e-13 * T3; // species 44: C2H3CHO - species[44] = +1.79295837e-02 - 1.60692952e-05 * T + 3.96886125e-09 * T2 + - 0.00000000e+00 * T3; + species[44] = +1.79295837e-02 - 1.60692952e-05 * T + 3.96886125e-09 * T2; // species 45: A-C3H5 species[45] = +2.36401575e-02 - 2.55782900e-05 * T + 1.01051562e-08 * T2 - 1.38979780e-12 * T3; @@ -10805,8 +10654,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[52] = +2.04649335e-02 - 2.01895624e-05 * T + 7.23472146e-09 * T2 - 9.06140648e-13 * T3; // species 53: C3H5O - species[53] = +2.41301620e-02 - 2.27301788e-05 * T + 5.93702814e-09 * T2 + - 0.00000000e+00 * T3; + species[53] = +2.41301620e-02 - 2.27301788e-05 * T + 5.93702814e-09 * T2; // species 54: C4H species[54] = +5.23173174e-03 - 3.92680766e-06 * T + 9.02003433e-10 * T2 - 4.64486184e-14 * T3; @@ -10829,89 +10677,64 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[60] = +4.64122440e-02 - 5.55307072e-05 * T + 2.36673161e-08 * T2 - 3.44146104e-12 * T3; // species 61: N-C7H16 - species[61] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + - 0.00000000e+00 * T3; + species[61] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2; // species 62: C5H11 - species[62] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + - 0.00000000e+00 * T3; + species[62] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2; // species 63: P-C4H9 - species[63] = +3.40790489e-02 - 2.98270866e-05 * T + 7.29615741e-09 * T2 + - 0.00000000e+00 * T3; + species[63] = +3.40790489e-02 - 2.98270866e-05 * T + 7.29615741e-09 * T2; // species 64: C7H15 - species[64] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + - 0.00000000e+00 * T3; + species[64] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2; // species 65: P-C4H8 - species[65] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + - 0.00000000e+00 * T3; + species[65] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2; // species 66: C5H10 - species[66] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + - 0.00000000e+00 * T3; + species[66] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2; // species 67: C7H14 - species[67] = +5.86157625e-02 - 5.26178832e-05 * T + 1.31405620e-08 * T2 + - 0.00000000e+00 * T3; + species[67] = +5.86157625e-02 - 5.26178832e-05 * T + 1.31405620e-08 * T2; // species 68: C7H15O - species[68] = +6.32468545e-02 - 5.69243378e-05 * T + 1.42295548e-08 * T2 + - 0.00000000e+00 * T3; + species[68] = +6.32468545e-02 - 5.69243378e-05 * T + 1.42295548e-08 * T2; // species 69: C3H7CHO - species[69] = +3.53602593e-02 - 3.22594354e-05 * T + 8.16308637e-09 * T2 + - 0.00000000e+00 * T3; + species[69] = +3.53602593e-02 - 3.22594354e-05 * T + 8.16308637e-09 * T2; // species 70: C4H7 species[70] = +1.91056974e-02 - 1.34874133e-05 * T + 3.22029801e-09 * T2 - 2.54500735e-13 * T3; // species 71: C7H13 - species[71] = +5.60947716e-02 - 5.09710744e-05 * T + 1.28685401e-08 * T2 + - 0.00000000e+00 * T3; + species[71] = +5.60947716e-02 - 5.09710744e-05 * T + 1.28685401e-08 * T2; // species 72: C5H9 - species[72] = +3.92999515e-02 - 3.56021000e-05 * T + 8.95782855e-09 * T2 + - 0.00000000e+00 * T3; + species[72] = +3.92999515e-02 - 3.56021000e-05 * T + 8.95782855e-09 * T2; // species 73: C4H7O - species[73] = +3.10373110e-02 - 2.94829966e-05 * T + 7.73417691e-09 * T2 + - 0.00000000e+00 * T3; + species[73] = +3.10373110e-02 - 2.94829966e-05 * T + 7.73417691e-09 * T2; // species 74: N-C3H7O - species[74] = +2.93139212e-02 - 2.62916716e-05 * T + 6.56401098e-09 * T2 + - 0.00000000e+00 * T3; + species[74] = +2.93139212e-02 - 2.62916716e-05 * T + 6.56401098e-09 * T2; // species 75: I-C8H18 - species[75] = +7.18938145e-02 - 6.51435090e-05 * T + 1.63931040e-08 * T2 + - 0.00000000e+00 * T3; + species[75] = +7.18938145e-02 - 6.51435090e-05 * T + 1.63931040e-08 * T2; // species 76: Y-C7H15 - species[76] = +6.61233015e-02 - 6.03388348e-05 * T + 1.52275846e-08 * T2 + - 0.00000000e+00 * T3; + species[76] = +6.61233015e-02 - 6.03388348e-05 * T + 1.52275846e-08 * T2; // species 77: I-C4H8 - species[77] = +3.29649207e-02 - 2.92862420e-05 * T + 7.24889073e-09 * T2 + - 0.00000000e+00 * T3; + species[77] = +3.29649207e-02 - 2.92862420e-05 * T + 7.24889073e-09 * T2; // species 78: I-C3H7 species[78] = +1.57448800e-02 - 1.03647840e-05 * T + 2.24317350e-09 * T2 - 1.54176880e-13 * T3; // species 79: T-C4H9 - species[79] = +4.22347506e-02 - 3.86562648e-05 * T + 9.76960518e-09 * T2 + - 0.00000000e+00 * T3; + species[79] = +4.22347506e-02 - 3.86562648e-05 * T + 9.76960518e-09 * T2; // species 80: C-C8H17 - species[80] = +7.27997671e-02 - 6.70179952e-05 * T + 1.70894602e-08 * T2 + - 0.00000000e+00 * T3; + species[80] = +7.27997671e-02 - 6.70179952e-05 * T + 1.70894602e-08 * T2; // species 81: Y-C7H14 - species[81] = +5.83988213e-02 - 5.20172128e-05 * T + 1.28754611e-08 * T2 + - 0.00000000e+00 * T3; + species[81] = +5.83988213e-02 - 5.20172128e-05 * T + 1.28754611e-08 * T2; // species 82: D-C8H17O - species[82] = +6.91930393e-02 - 6.27713698e-05 * T + 1.58244649e-08 * T2 + - 0.00000000e+00 * T3; + species[82] = +6.91930393e-02 - 6.27713698e-05 * T + 1.58244649e-08 * T2; // species 83: CH3COCH3 species[83] = +1.75656913e-02 - 1.26335613e-05 * T + 3.06076659e-09 * T2 - 2.44361437e-13 * T3; // species 84: I-C4H7 - species[84] = +2.75411161e-02 - 2.39632040e-05 * T + 5.81484594e-09 * T2 + - 0.00000000e+00 * T3; + species[84] = +2.75411161e-02 - 2.39632040e-05 * T + 5.81484594e-09 * T2; // species 85: X-C7H13 - species[85] = +5.84267834e-02 - 5.30211324e-05 * T + 1.33274981e-08 * T2 + - 0.00000000e+00 * T3; + species[85] = +5.84267834e-02 - 5.30211324e-05 * T + 1.33274981e-08 * T2; // species 86: I-C3H5CHO - species[86] = +2.49956291e-02 - 2.20902664e-05 * T + 5.42761290e-09 * T2 + - 0.00000000e+00 * T3; + species[86] = +2.49956291e-02 - 2.20902664e-05 * T + 5.42761290e-09 * T2; // species 87: T-C4H9O - species[87] = +3.48948567e-02 - 3.06150238e-05 * T + 7.48247289e-09 * T2 + - 0.00000000e+00 * T3; + species[87] = +3.48948567e-02 - 3.06150238e-05 * T + 7.48247289e-09 * T2; // species 88: I-C4H7O - species[88] = +3.18284586e-02 - 2.93178782e-05 * T + 7.50652095e-09 * T2 + - 0.00000000e+00 * T3; + species[88] = +3.18284586e-02 - 2.93178782e-05 * T + 7.50652095e-09 * T2; // species 89: C5H4CH2 species[89] = +4.06322016e-02 - 4.70058654e-05 * T + 1.95316805e-08 * T2 - 2.78723635e-12 * T3; @@ -11120,11 +10943,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 - species[21] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; } // Returns the mean specific heat at CP (Eq. 33) @@ -11154,6 +10972,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 21: AR + result += y[21] * (+2.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -12110,7 +11932,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 1.56440627e-09 * T3) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * @@ -12160,7 +11982,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 1.32295375e-09 * T3) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * @@ -12205,7 +12027,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 1.97900938e-09 * T3) * 0.0175217269414073; // species 54: C4H result += y[54] * @@ -12245,47 +12067,47 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 4.93726726e-09 * T3) * 0.0099795419390250; // 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) * + 3.04124763e-09 * T3) * 0.0140561966743039; // 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) * + 2.43205247e-09 * T3) * 0.0175082288675678; // 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) * + 5.17418142e-09 * T3) * 0.0100809500287307; // 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) * + 2.39744017e-09 * T3) * 0.0178227703714265; // 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) * + 3.06155241e-09 * T3) * 0.0142582162971412; // 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) * + 4.38018732e-09 * T3) * 0.0101844402122437; // 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) * + 4.74318493e-09 * T3) * 0.0086808569742005; // 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) * + 2.72102879e-09 * T3) * 0.0138682790852483; // species 70: C4H7 result += y[70] * @@ -12295,37 +12117,37 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 4.28951338e-09 * T3) * 0.0102900772784804; // 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) * + 2.98594285e-09 * T3) * 0.0144661275623128; // 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) * + 2.57805897e-09 * T3) * 0.0140648954275025; // 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) * + 2.18800366e-09 * T3) * 0.0169239101001895; // 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) * + 5.46436799e-09 * T3) * 0.0087541144337839; // 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) * + 5.07586154e-09 * T3) * 0.0100809500287307; // 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) * + 2.41629691e-09 * T3) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * @@ -12335,22 +12157,22 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 3.25653506e-09 * T3) * 0.0175082288675678; // 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) * + 5.69648672e-09 * T3) * 0.0088320497421041; // 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) * + 4.29182035e-09 * T3) * 0.0101844402122437; // 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) * + 5.27482162e-09 * T3) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * @@ -12360,27 +12182,27 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 1.93828198e-09 * T3) * 0.0181488203266788; // 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) * + 4.44249937e-09 * T3) * 0.0102900772784804; // 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) * + 1.80920430e-09 * T3) * 0.0142671669686550; // 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) * + 2.49415763e-09 * T3) * 0.0136770840456815; // 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) * + 2.50217365e-09 * T3) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * @@ -12729,13 +12551,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0250312891113892; - cpbs = result * 8.31446261815324e+07; } @@ -12765,6 +12580,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 21: AR + result += y[21] * (+1.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -13721,7 +13540,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 34: C2H5O result += y[34] * (+1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * + 1.56440627e-09 * T3) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * @@ -13771,7 +13590,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 44: C2H3CHO result += y[44] * (+4.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + - 1.32295375e-09 * T3 + 0.00000000e+00 * T4) * + 1.32295375e-09 * T3) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * @@ -13816,7 +13635,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 53: C3H5O result += y[53] * (+2.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + - 1.97900938e-09 * T3 + 0.00000000e+00 * T4) * + 1.97900938e-09 * T3) * 0.0175217269414073; // species 54: C4H result += y[54] * @@ -13856,47 +13675,47 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 61: N-C7H16 result += y[61] * (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * + 4.93726726e-09 * T3) * 0.0099795419390250; // species 62: C5H11 result += y[62] * (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * + 3.04124763e-09 * T3) * 0.0140561966743039; // species 63: P-C4H9 result += y[63] * (+2.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + - 2.43205247e-09 * T3 + 0.00000000e+00 * T4) * + 2.43205247e-09 * T3) * 0.0175082288675678; // species 64: C7H15 result += y[64] * (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * + 5.17418142e-09 * T3) * 0.0100809500287307; // species 65: P-C4H8 result += y[65] * (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * + 2.39744017e-09 * T3) * 0.0178227703714265; // species 66: C5H10 result += y[66] * (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * + 3.06155241e-09 * T3) * 0.0142582162971412; // species 67: C7H14 result += y[67] * (+4.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + - 4.38018732e-09 * T3 + 0.00000000e+00 * T4) * + 4.38018732e-09 * T3) * 0.0101844402122437; // species 68: C7H15O result += y[68] * (+6.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + - 4.74318493e-09 * T3 + 0.00000000e+00 * T4) * + 4.74318493e-09 * T3) * 0.0086808569742005; // species 69: C3H7CHO result += y[69] * (+2.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + - 2.72102879e-09 * T3 + 0.00000000e+00 * T4) * + 2.72102879e-09 * T3) * 0.0138682790852483; // species 70: C4H7 result += y[70] * @@ -13906,37 +13725,37 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 71: C7H13 result += y[71] * (+4.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + - 4.28951338e-09 * T3 + 0.00000000e+00 * T4) * + 4.28951338e-09 * T3) * 0.0102900772784804; // species 72: C5H9 result += y[72] * (+2.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + - 2.98594285e-09 * T3 + 0.00000000e+00 * T4) * + 2.98594285e-09 * T3) * 0.0144661275623128; // species 73: C4H7O result += y[73] * (+5.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + - 2.57805897e-09 * T3 + 0.00000000e+00 * T4) * + 2.57805897e-09 * T3) * 0.0140648954275025; // species 74: N-C3H7O result += y[74] * (+2.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + - 2.18800366e-09 * T3 + 0.00000000e+00 * T4) * + 2.18800366e-09 * T3) * 0.0169239101001895; // species 75: I-C8H18 result += y[75] * (+7.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + - 5.46436799e-09 * T3 + 0.00000000e+00 * T4) * + 5.46436799e-09 * T3) * 0.0087541144337839; // species 76: Y-C7H15 result += y[76] * (+1.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + - 5.07586154e-09 * T3 + 0.00000000e+00 * T4) * + 5.07586154e-09 * T3) * 0.0100809500287307; // species 77: I-C4H8 result += y[77] * (+1.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + - 2.41629691e-09 * T3 + 0.00000000e+00 * T4) * + 2.41629691e-09 * T3) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * @@ -13946,22 +13765,22 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 79: T-C4H9 result += y[79] * (-2.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + - 3.25653506e-09 * T3 + 0.00000000e+00 * T4) * + 3.25653506e-09 * T3) * 0.0175082288675678; // species 80: C-C8H17 result += y[80] * (+4.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + - 5.69648672e-09 * T3 + 0.00000000e+00 * T4) * + 5.69648672e-09 * T3) * 0.0088320497421041; // species 81: Y-C7H14 result += y[81] * (+4.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + - 4.29182035e-09 * T3 + 0.00000000e+00 * T4) * + 4.29182035e-09 * T3) * 0.0101844402122437; // species 82: D-C8H17O result += y[82] * (+9.47914010e+00 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + - 5.27482162e-09 * T3 + 0.00000000e+00 * T4) * + 5.27482162e-09 * T3) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * @@ -13971,27 +13790,27 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 84: I-C4H7 result += y[84] * (+3.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + - 1.93828198e-09 * T3 + 0.00000000e+00 * T4) * + 1.93828198e-09 * T3) * 0.0181488203266788; // species 85: X-C7H13 result += y[85] * (+3.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + - 4.44249937e-09 * T3 + 0.00000000e+00 * T4) * + 4.44249937e-09 * T3) * 0.0102900772784804; // species 86: I-C3H5CHO result += y[86] * (+6.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + - 1.80920430e-09 * T3 + 0.00000000e+00 * T4) * + 1.80920430e-09 * T3) * 0.0142671669686550; // species 87: T-C4H9O result += y[87] * (+5.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + - 2.49415763e-09 * T3 + 0.00000000e+00 * T4) * + 2.49415763e-09 * T3) * 0.0136770840456815; // species 88: I-C4H7O result += y[88] * (+3.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + - 2.50217365e-09 * T3 + 0.00000000e+00 * T4) * + 2.50217365e-09 * T3) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * @@ -14340,13 +14159,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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) * - 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; } @@ -14377,6 +14189,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 21: AR + result += + y[21] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -15521,11 +15338,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * 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] * + (+2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + 3.91101567e-10 * T3 - 3.83932658e+03 * invT) * + 0.0221921395441735; // species 35: N-C3H7 result += y[35] * @@ -15581,11 +15397,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 2.74954688e-10 * T3 - 1.76803350e-14 * T4 + 6.28977574e+04 * invT) * 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] * + (+5.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + + 3.30738438e-10 * T3 - 1.29035886e+04 * invT) * + 0.0178367579908676; // species 45: A-C3H5 result += y[45] * @@ -15635,11 +15450,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 6.02893455e-10 * T3 - 4.53070324e-14 * T4 + 2.87351148e+04 * invT) * 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] * + (+3.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + + 4.94752345e-10 * T3 + 9.00757452e+03 * invT) * + 0.0175217269414073; // species 54: C4H result += y[54] * @@ -15683,59 +15497,50 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * 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] * + (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 - 2.72533890e+04 * invT) * + 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] * + (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 3.43475468e+03 * invT) * + 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] * + (+3.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + + 6.08013118e-10 * T3 + 6.65901304e+03 * invT) * + 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] * + (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 - 3.37018357e+03 * invT) * + 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] * + (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 - 2.52177534e+03 * invT) * + 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] * + (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 - 5.70112071e+03 * invT) * + 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] * + (+5.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + + 1.09504683e-09 * T3 - 1.33463299e+04 * invT) * + 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] * + (+7.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + + 1.18579623e-09 * T3 - 1.96708300e+04 * invT) * + 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] * + (+3.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + + 6.80257197e-10 * T3 - 2.76351912e+04 * invT) * + 0.0138682790852483; // species 70: C4H7 result += y[70] * @@ -15743,47 +15548,40 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT) * 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] * + (+5.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + + 1.07237834e-09 * T3 + 4.88852256e+03 * invT) * + 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] * + (+3.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + + 7.46485712e-10 * T3 + 1.12889042e+04 * invT) * + 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] * + (+6.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + + 6.44514742e-10 * T3 + 2.91790666e+03 * invT) * + 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] * + (+3.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + + 5.47000915e-10 * T3 - 7.01563135e+03 * invT) * + 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] * + (+8.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + + 1.36609200e-09 * T3 - 3.29583815e+04 * invT) * + 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] * + (+2.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + + 1.26896539e-09 * T3 - 6.15969086e+03 * invT) * + 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] * + (+2.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + + 6.04074228e-10 * T3 - 4.22675236e+03 * invT) * + 0.0178227703714265; // species 78: I-C3H7 result += y[78] * @@ -15791,29 +15589,25 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT) * 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] * + (-1.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + + 8.14133765e-10 * T3 + 4.56608047e+03 * invT) * + 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] * + (+5.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + + 1.42412168e-09 * T3 - 1.02203872e+04 * invT) * + 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] * + (+5.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + + 1.07295509e-09 * T3 - 1.61420030e+04 * invT) * + 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] * + (+1.04791401e+01 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + + 1.31870540e-09 * T3 - 2.54260262e+04 * invT) * + 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * @@ -15821,35 +15615,30 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT) * 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] * + (+4.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + + 4.84570495e-10 * T3 + 1.34120718e+04 * invT) * + 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] * + (+4.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + + 1.11062484e-09 * T3 + 1.47082184e+02 * invT) * + 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] * + (+7.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + + 4.52301075e-10 * T3 - 1.72891601e+04 * invT) * + 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] * + (+6.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + + 6.23539407e-10 * T3 - 1.53396915e+04 * invT) * + 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] * + (+4.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + + 6.25543413e-10 * T3 + 4.11802116e+03 * invT) * + 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * @@ -16266,14 +16055,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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 hbms = result * RT; @@ -16306,6 +16087,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 21: AR + result += + y[21] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H @@ -17450,11 +17236,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - 3.83932658e+03 * invT) * - 0.0221921395441735; + result += y[34] * + (+1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + 3.91101567e-10 * T3 - 3.83932658e+03 * invT) * + 0.0221921395441735; // species 35: N-C3H7 result += y[35] * @@ -17510,11 +17295,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - 1.29035886e+04 * invT) * - 0.0178367579908676; + result += y[44] * + (+4.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + + 3.30738438e-10 * T3 - 1.29035886e+04 * invT) * + 0.0178367579908676; // species 45: A-C3H5 result += y[45] * @@ -17564,11 +17348,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + 9.00757452e+03 * invT) * - 0.0175217269414073; + result += y[53] * + (+2.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + + 4.94752345e-10 * T3 + 9.00757452e+03 * invT) * + 0.0175217269414073; // species 54: C4H result += y[54] * @@ -17612,59 +17395,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * - 0.0099795419390250; + result += y[61] * + (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 - 2.72533890e+04 * invT) * + 0.0099795419390250; // species 62: C5H11 - 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; + result += y[62] * + (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 3.43475468e+03 * invT) * + 0.0140561966743039; // species 63: P-C4H9 - 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; + result += y[63] * + (+2.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + + 6.08013118e-10 * T3 + 6.65901304e+03 * invT) * + 0.0175082288675678; // species 64: C7H15 - 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; + result += y[64] * + (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 - 3.37018357e+03 * invT) * + 0.0100809500287307; // species 65: P-C4H8 - 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; + result += y[65] * + (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 - 2.52177534e+03 * invT) * + 0.0178227703714265; // species 66: C5H10 - 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; + result += y[66] * + (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 - 5.70112071e+03 * invT) * + 0.0142582162971412; // species 67: C7H14 - 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; + result += y[67] * + (+4.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + + 1.09504683e-09 * T3 - 1.33463299e+04 * invT) * + 0.0101844402122437; // species 68: C7H15O - 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; + result += y[68] * + (+6.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + + 1.18579623e-09 * T3 - 1.96708300e+04 * invT) * + 0.0086808569742005; // species 69: C3H7CHO - 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; + result += y[69] * + (+2.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + + 6.80257197e-10 * T3 - 2.76351912e+04 * invT) * + 0.0138682790852483; // species 70: C4H7 result += y[70] * @@ -17672,47 +17446,40 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + 4.88852256e+03 * invT) * - 0.0102900772784804; + result += y[71] * + (+4.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + + 1.07237834e-09 * T3 + 4.88852256e+03 * invT) * + 0.0102900772784804; // species 72: C5H9 - 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; + result += y[72] * + (+2.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + + 7.46485712e-10 * T3 + 1.12889042e+04 * invT) * + 0.0144661275623128; // species 73: C4H7O - 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; + result += y[73] * + (+5.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + + 6.44514742e-10 * T3 + 2.91790666e+03 * invT) * + 0.0140648954275025; // species 74: N-C3H7O - 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; + result += y[74] * + (+2.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + + 5.47000915e-10 * T3 - 7.01563135e+03 * invT) * + 0.0169239101001895; // species 75: I-C8H18 - 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; + result += y[75] * + (+7.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + + 1.36609200e-09 * T3 - 3.29583815e+04 * invT) * + 0.0087541144337839; // species 76: Y-C7H15 - 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; + result += y[76] * + (+1.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + + 1.26896539e-09 * T3 - 6.15969086e+03 * invT) * + 0.0100809500287307; // species 77: I-C4H8 - 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; + result += y[77] * + (+1.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + + 6.04074228e-10 * T3 - 4.22675236e+03 * invT) * + 0.0178227703714265; // species 78: I-C3H7 result += y[78] * @@ -17720,29 +17487,25 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + 4.56608047e+03 * invT) * - 0.0175082288675678; + result += y[79] * + (-2.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + + 8.14133765e-10 * T3 + 4.56608047e+03 * invT) * + 0.0175082288675678; // species 80: C-C8H17 - 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; + result += y[80] * + (+4.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + + 1.42412168e-09 * T3 - 1.02203872e+04 * invT) * + 0.0088320497421041; // species 81: Y-C7H14 - 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; + result += y[81] * + (+4.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + + 1.07295509e-09 * T3 - 1.61420030e+04 * invT) * + 0.0101844402122437; // species 82: D-C8H17O - result += - y[82] * - (+9.47914010e+00 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + - 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - 2.54260262e+04 * invT) * - 0.0077385604729808; + result += y[82] * + (+9.47914010e+00 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + + 1.31870540e-09 * T3 - 2.54260262e+04 * invT) * + 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * @@ -17750,35 +17513,30 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + 1.34120718e+04 * invT) * - 0.0181488203266788; + result += y[84] * + (+3.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + + 4.84570495e-10 * T3 + 1.34120718e+04 * invT) * + 0.0181488203266788; // species 85: X-C7H13 - 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; + result += y[85] * + (+3.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + + 1.11062484e-09 * T3 + 1.47082184e+02 * invT) * + 0.0102900772784804; // species 86: I-C3H5CHO - 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; + result += y[86] * + (+6.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + + 4.52301075e-10 * T3 - 1.72891601e+04 * invT) * + 0.0142671669686550; // species 87: T-C4H9O - result += - y[87] * - (+5.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + - 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - 1.53396915e+04 * invT) * - 0.0136770840456815; + result += y[87] * + (+5.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + + 6.23539407e-10 * T3 - 1.53396915e+04 * invT) * + 0.0136770840456815; // species 88: I-C4H7O - 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; + result += y[88] * + (+3.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + + 6.25543413e-10 * T3 + 4.11802116e+03 * invT) * + 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * @@ -18195,14 +17953,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; diff --git a/Support/Mechanism/Models/BurkeDryer/mechanism.H b/Support/Mechanism/Models/BurkeDryer/mechanism.H index b5f876e5c..99b173d0c 100644 --- a/Support/Mechanism/Models/BurkeDryer/mechanism.H +++ b/Support/Mechanism/Models/BurkeDryer/mechanism.H @@ -222,13 +222,13 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; // species 9: AR - species[9] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[9] = +1.50000000e+00; + // species 10: HE + species[10] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -256,9 +256,6 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 8: N2 species[8] = +2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; - // species 10: HE - species[10] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 11: CO species[11] = +2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4; @@ -290,9 +287,6 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 8: N2 species[8] = +1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; - // species 10: HE - species[10] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 11: CO species[11] = +2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4; @@ -310,13 +304,13 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; // species 9: AR - species[9] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[9] = +2.50000000e+00; + // species 10: HE + species[10] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -344,9 +338,6 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 8: N2 species[8] = +3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; - // species 10: HE - species[10] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 11: CO species[11] = +3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4; @@ -378,9 +369,6 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 8: N2 species[8] = +2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; - // species 10: HE - species[10] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 11: CO species[11] = +3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4; @@ -400,17 +388,16 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H species[0] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species 9: AR species[9] = -7.453750000000000e+02 * invT - 1.866001000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; + // species 10: HE + species[10] = -7.453750000000000e+02 * invT + 1.584651100000000e+00 - + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -454,11 +441,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.298677000000000e+00 * logT - 7.041200000000000e-04 * T + 6.605369999999999e-07 * T2 - 4.701262500000001e-10 * T3 + 1.222427500000000e-13 * T4; - // species 10: HE - species[10] = -7.453750000000000e+02 * invT + 1.584651200000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 11: CO species[11] = -1.431054000000000e+04 * invT - 1.586445000000000e+00 - 3.262452000000000e+00 * logT - 7.559705000000000e-04 * T + @@ -510,11 +492,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.926640000000000e+00 * logT - 7.439885000000000e-04 * T + 9.474601666666666e-08 * T2 - 8.414199999999999e-12 * T3 + 3.376675500000000e-16 * T4; - // species 10: HE - species[10] = -7.453750000000000e+02 * invT + 1.584651100000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 11: CO species[11] = -1.426835000000000e+04 * invT - 3.083140000000000e+00 - 3.025078000000000e+00 * logT - 7.213445000000000e-04 * T + @@ -538,15 +515,13 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT; // species 9: AR - species[9] = -7.45375000e+02 * invT - 2.86600100e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[9] = -7.45375000e+02 * invT - 2.86600100e+00 - 2.50000000e+00 * logT; + // species 10: HE + species[10] = -7.45375000e+02 * invT + 5.84651100e-01 - 2.50000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -590,11 +565,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.29867700e+00 * logT - 7.04120000e-04 * T + 6.60537000e-07 * T2 - 4.70126250e-10 * T3 + 1.22242750e-13 * T4; - // species 10: HE - species[10] = -7.45375000e+02 * invT + 5.84651200e-01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 11: CO species[11] = -1.43105400e+04 * invT - 2.58644500e+00 - 3.26245200e+00 * logT - 7.55970500e-04 * T + @@ -646,11 +616,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.92664000e+00 * logT - 7.43988500e-04 * T + 9.47460167e-08 * T2 - 8.41420000e-12 * T3 + 3.37667550e-16 * T4; - // species 10: HE - species[10] = -7.45375000e+02 * invT + 5.84651100e-01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 11: CO species[11] = -1.42683500e+04 * invT - 4.08314000e+00 - 3.02507800e+00 * logT - 7.21344500e-04 * T + @@ -673,15 +638,13 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +1.50000000e+00 + 2.54716300e+04 * invT; // species 9: AR - species[9] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[9] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species 10: HE + species[10] = +1.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -717,10 +680,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[8] = +2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT; - // species 10: HE - species[10] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 11: CO species[11] = +2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - @@ -762,10 +721,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[8] = +1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; - // species 10: HE - species[10] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 11: CO species[11] = +2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - @@ -786,15 +741,13 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +2.50000000e+00 + 2.54716300e+04 * invT; // species 9: AR - species[9] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[9] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species 10: HE + species[10] = +2.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -830,10 +783,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[8] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT; - // species 10: HE - species[10] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 11: CO species[11] = +3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - @@ -875,10 +824,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[8] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; - // species 10: HE - species[10] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 11: CO species[11] = +3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - @@ -899,15 +844,13 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.60117600e-01; + species[0] = +2.50000000e+00 * logT - 4.60117600e-01; // species 9: AR - species[9] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 4.36600100e+00; + species[9] = +2.50000000e+00 * logT + 4.36600100e+00; + // species 10: HE + species[10] = +2.50000000e+00 * logT + 9.15348900e-01; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -943,10 +886,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[8] = +3.29867700e+00 * logT + 1.40824000e-03 * T - 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - 6.11213750e-13 * T4 + 3.95037200e+00; - // species 10: HE - species[10] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 9.15348800e-01; // species 11: CO species[11] = +3.26245200e+00 * logT + 1.51194100e-03 * T - 1.94087750e-06 * T2 + 1.86064800e-09 * T3 - @@ -988,10 +927,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[8] = +2.92664000e+00 * logT + 1.48797700e-03 * T - 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; - // species 10: HE - species[10] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 9.15348900e-01; // species 11: CO species[11] = +3.02507800e+00 * logT + 1.44268900e-03 * T - 2.81541400e-07 * T2 + 3.39527000e-11 * T3 - @@ -1009,15 +944,14 @@ 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 with no change across T // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; // species 9: AR - species[9] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[9] = 0.0; + // species 10: HE + species[10] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1045,9 +979,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; @@ -1079,9 +1010,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; @@ -1118,17 +1046,13 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.9920634920634921; // species 9: AR - result += y[9] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + result += y[9] * (+2.50000000e+00) * 0.0250312891113892; + // species 10: HE + result += y[10] * (+2.50000000e+00) * 0.2498374807187924; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1172,11 +1096,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; - // species 10: HE - result += y[10] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; // species 11: CO result += y[11] * (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + @@ -1228,11 +1147,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; - // species 10: HE - result += y[10] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; // species 11: CO result += y[11] * (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + @@ -1274,17 +1188,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.9920634920634921; + result += y[0] * (+1.50000000e+00) * 0.9920634920634921; // species 9: AR - result += y[9] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + result += y[9] * (+1.50000000e+00) * 0.0250312891113892; + // species 10: HE + result += y[10] * (+1.50000000e+00) * 0.2498374807187924; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1328,11 +1238,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; - // species 10: HE - result += y[10] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; // species 11: CO result += y[11] * (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + @@ -1384,11 +1289,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; - // species 10: HE - result += y[10] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; // species 11: CO result += y[11] * (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + @@ -1431,19 +1331,16 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+2.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; // species 9: AR result += - y[9] * - (+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; + y[9] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species 10: HE + result += + y[10] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1495,12 +1392,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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 10: HE - result += - y[10] * - (+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 11: CO result += y[11] * @@ -1562,12 +1453,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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 10: HE - result += - y[10] * - (+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 11: CO result += y[11] * @@ -1614,19 +1499,16 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+1.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; // species 9: AR result += - y[9] * - (+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; + y[9] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species 10: HE + result += + y[10] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1678,12 +1560,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+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 10: HE - result += - y[10] * - (+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 11: CO result += y[11] * @@ -1745,12 +1621,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+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 10: HE - result += - y[10] * - (+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 11: CO result += y[11] * diff --git a/Support/Mechanism/Models/C1-C2-NO/mechanism.H b/Support/Mechanism/Models/C1-C2-NO/mechanism.H index ae58cb198..d02f2de60 100644 --- a/Support/Mechanism/Models/C1-C2-NO/mechanism.H +++ b/Support/Mechanism/Models/C1-C2-NO/mechanism.H @@ -438,10 +438,9 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -554,8 +553,7 @@ cv_R(amrex::Real* species, const amrex::Real T) species[36] = +1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4; // species 37: N - species[37] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[37] = +1.50000000e+00; // species 38: NO species[38] = +3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4; @@ -725,10 +723,9 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -841,8 +838,7 @@ cp_R(amrex::Real* species, const amrex::Real T) species[36] = +1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4; // species 37: N - species[37] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[37] = +2.50000000e+00; // species 38: NO species[38] = +4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4; @@ -1014,12 +1010,10 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR species[0] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1205,9 +1199,7 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.555096499999999e-13 * T4; // species 37: N species[37] = +5.610463700000000e+04 * invT - 1.693908700000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species 38: NO species[38] = +9.844623000000000e+03 * invT + 1.937629900000000e+00 - 4.218476300000000e+00 * logT + 2.319488000000000e-03 * T - @@ -1477,11 +1469,9 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR - species[0] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1666,10 +1656,8 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.47754117e-07 * T2 + 2.05457400e-09 * T3 - 5.55509650e-13 * T4; // species 37: N - species[37] = +5.61046370e+04 * invT - 2.69390870e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[37] = + +5.61046370e+04 * invT - 2.69390870e+00 - 2.50000000e+00 * logT; // species 38: NO species[38] = +9.84462300e+03 * invT + 9.37629900e-01 - 4.21847630e+00 * logT + 2.31948800e-03 * T - @@ -1938,11 +1926,9 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[0] = +1.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2091,9 +2077,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT; // species 37: N - species[37] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[37] = +1.50000000e+00 + 5.61046370e+04 * invT; // species 38: NO species[38] = +3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + @@ -2313,11 +2297,9 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[0] = +2.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2466,9 +2448,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT; // species 37: N - species[37] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[37] = +2.50000000e+00 + 5.61046370e+04 * invT; // species 38: NO species[38] = +4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + @@ -2688,11 +2668,9 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 4.36600000e+00; + species[0] = +2.50000000e+00 * logT + 4.36600000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2841,9 +2819,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.54326235e-06 * T2 - 8.21829600e-09 * T3 + 2.77754825e-12 * T4 + 2.10624690e+01; // species 37: N - species[37] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.19390870e+00; + species[37] = +2.50000000e+00 * logT + 4.19390870e+00; // species 38: NO species[38] = +4.21847630e+00 * logT - 4.63897600e-03 * T + 5.52051100e-06 * T2 - 3.11204513e-09 * T3 + @@ -3060,12 +3036,10 @@ 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 with no change across T // species 0: AR - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3178,8 +3152,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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[37] = 0.0; // species 38: NO species[38] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + 1.12143080e-11 * T3; @@ -3368,12 +3341,9 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3558,10 +3528,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0713928749910759; + result += y[37] * (+2.50000000e+00) * 0.0713928749910759; // species 38: NO result += y[38] * (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - @@ -3849,12 +3816,9 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.0250312891113892; + result += y[0] * (+1.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4039,10 +4003,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + result += y[37] * (+1.50000000e+00) * 0.0713928749910759; // species 38: NO result += y[38] * (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - @@ -4331,13 +4292,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4559,10 +4517,7 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; + y[37] * (+2.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 38: NO result += y[38] * @@ -4902,13 +4857,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -5130,10 +5082,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; + y[37] * (+1.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 38: NO result += y[38] * diff --git a/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H b/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H index 953734cd2..58f6f83da 100644 --- a/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H +++ b/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H @@ -403,10 +403,9 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -504,8 +503,7 @@ cv_R(amrex::Real* species, const amrex::Real T) species[31] = +1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4; // species 32: N - species[32] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[32] = +1.50000000e+00; // species 33: NO species[33] = +3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4; @@ -660,10 +658,9 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -761,8 +758,7 @@ cp_R(amrex::Real* species, const amrex::Real T) species[31] = +1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4; // species 32: N - species[32] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[32] = +2.50000000e+00; // species 33: NO species[33] = +4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4; @@ -919,12 +915,10 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR species[0] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1085,9 +1079,7 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.555096499999999e-13 * T4; // species 32: N species[32] = +5.610463700000000e+04 * invT - 1.693908700000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species 33: NO species[33] = +9.844623000000000e+03 * invT + 1.937629900000000e+00 - 4.218476300000000e+00 * logT + 2.319488000000000e-03 * T - @@ -1398,11 +1390,9 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR - species[0] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1562,10 +1552,8 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.47754117e-07 * T2 + 2.05457400e-09 * T3 - 5.55509650e-13 * T4; // species 32: N - species[32] = +5.61046370e+04 * invT - 2.69390870e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[32] = + +5.61046370e+04 * invT - 2.69390870e+00 - 2.50000000e+00 * logT; // species 33: NO species[33] = +9.84462300e+03 * invT + 9.37629900e-01 - 4.21847630e+00 * logT + 2.31948800e-03 * T - @@ -1809,11 +1797,9 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[0] = +1.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1942,9 +1928,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT; // species 32: N - species[32] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[32] = +1.50000000e+00 + 5.61046370e+04 * invT; // species 33: NO species[33] = +3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + @@ -2144,11 +2128,9 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: AR - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[0] = +2.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2277,9 +2259,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT; // species 32: N - species[32] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[32] = +2.50000000e+00 + 5.61046370e+04 * invT; // species 33: NO species[33] = +4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + @@ -2534,11 +2514,9 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: AR - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 4.36600000e+00; + species[0] = +2.50000000e+00 * logT + 4.36600000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2667,9 +2645,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.54326235e-06 * T2 - 8.21829600e-09 * T3 + 2.77754825e-12 * T4 + 2.10624690e+01; // species 32: N - species[32] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.19390870e+00; + species[32] = +2.50000000e+00 * logT + 4.19390870e+00; // species 33: NO species[33] = +4.21847630e+00 * logT - 4.63897600e-03 * T + 5.52051100e-06 * T2 - 3.11204513e-09 * T3 + @@ -2866,12 +2842,10 @@ 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 with no change across T // species 0: AR - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2969,8 +2943,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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[32] = 0.0; // species 33: NO species[33] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + 1.12143080e-11 * T3; @@ -3144,12 +3117,9 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3309,10 +3279,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0713928749910759; + result += y[32] * (+2.50000000e+00) * 0.0713928749910759; // species 33: NO result += y[33] * (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - @@ -3575,12 +3542,9 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.0250312891113892; + result += y[0] * (+1.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3740,10 +3704,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + result += y[32] * (+1.50000000e+00) * 0.0713928749910759; // species 33: NO result += y[33] * (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - @@ -4007,13 +3968,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4205,10 +4163,7 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; + y[32] * (+2.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 33: NO result += y[33] * @@ -4518,13 +4473,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4716,10 +4668,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; + y[32] * (+1.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 33: NO result += y[33] * diff --git a/Support/Mechanism/Models/CH4_lean/mechanism.H b/Support/Mechanism/Models/CH4_lean/mechanism.H index 5d75f1460..6685bf504 100644 --- a/Support/Mechanism/Models/CH4_lean/mechanism.H +++ b/Support/Mechanism/Models/CH4_lean/mechanism.H @@ -1304,7 +1304,6 @@ 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) { diff --git a/Support/Mechanism/Models/CH4_lean_qss/mechanism.H b/Support/Mechanism/Models/CH4_lean_qss/mechanism.H index f9a46eee1..17b024495 100644 --- a/Support/Mechanism/Models/CH4_lean_qss/mechanism.H +++ b/Support/Mechanism/Models/CH4_lean_qss/mechanism.H @@ -1154,7 +1154,6 @@ 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) { diff --git a/Support/Mechanism/Models/Davis/mechanism.H b/Support/Mechanism/Models/Davis/mechanism.H index 7863497d0..bf11ead17 100644 --- a/Support/Mechanism/Models/Davis/mechanism.H +++ b/Support/Mechanism/Models/Davis/mechanism.H @@ -229,6 +229,12 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: AR + species[2] = +1.50000000e+00; + // species 4: HE + species[4] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -305,16 +311,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[13] = +2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -325,6 +321,12 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: AR + species[2] = +2.50000000e+00; + // species 4: HE + species[4] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -401,16 +403,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[13] = +3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -423,6 +415,14 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: AR + species[2] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species 4: HE + species[4] = -7.453750000000000e+02 * invT + 1.571276026000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -547,20 +547,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.691356733333334e-07 * T2 - 4.362418233333334e-11 * T3 + 2.360420820000000e-15 * T4; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; - - // species with no change at a midpoint T - // species 4: HE - species[4] = -7.453750000000000e+02 * invT + 1.571276026000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -573,6 +559,12 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: AR + species[2] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species 4: HE + species[4] = -7.45375000e+02 * invT + 5.71276026e-01 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -697,18 +689,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.69135673e-07 * T2 - 4.36241823e-11 * T3 + 2.36042082e-15 * T4; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; - - // species with no change at a midpoint T - // species 4: HE - species[4] = -7.45375000e+02 * invT + 5.71276026e-01 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -720,6 +700,12 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: AR + species[2] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species 4: HE + species[4] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -820,18 +806,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -843,6 +817,12 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: AR + species[2] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species 4: HE + species[4] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -943,18 +923,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -966,6 +934,12 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: AR + species[2] = +2.50000000e+00 * logT + 4.36600000e+00; + // species 4: HE + species[4] = +2.50000000e+00 * logT + 9.28723974e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1066,18 +1040,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.10740702e-06 * T2 + 1.74496729e-10 * T3 - 1.18021041e-14 * T4 + 2.27163806e+00; } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 4.36600000e+00; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 9.28723974e-01; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -1086,7 +1048,12 @@ 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 across T + // species 2: AR + species[2] = 0.0; + // species 4: HE + species[4] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1164,16 +1131,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -1203,6 +1160,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: AR + result += y[2] * (+2.50000000e+00) * 0.0250312891113892; + // species 4: HE + result += y[4] * (+2.50000000e+00) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1328,20 +1291,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0227226249176305; } - // species with no change at a midpoint T - // species 2: AR - result += y[2] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - - // species with no change at a midpoint T - // species 4: HE - result += y[4] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; - cpbs = result * 8.31446261815324e+07; } @@ -1371,6 +1320,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: AR + result += y[2] * (+1.50000000e+00) * 0.0250312891113892; + // species 4: HE + result += y[4] * (+1.50000000e+00) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1496,20 +1451,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0227226249176305; } - // species with no change at a midpoint T - // species 2: AR - result += y[2] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - - // species with no change at a midpoint T - // species 4: HE - result += y[4] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; - cvbs = result * 8.31446261815324e+07; } @@ -1540,6 +1481,14 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: AR + result += + y[2] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species 4: HE + result += + y[4] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1689,22 +1638,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0227226249176305; } - // species with no change at a midpoint T - // species 2: AR - result += - y[2] * - (+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; - - // species with no change at a midpoint T - // species 4: HE - result += - y[4] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -1737,6 +1670,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: AR + result += + y[2] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species 4: HE + result += + y[4] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1886,22 +1827,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0227226249176305; } - // species with no change at a midpoint T - // species 2: AR - result += - y[2] * - (+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 no change at a midpoint T - // species 4: HE - result += - y[4] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/FFCM1_Red/mechanism.H b/Support/Mechanism/Models/FFCM1_Red/mechanism.H index 8028dc2db..f38f70298 100644 --- a/Support/Mechanism/Models/FFCM1_Red/mechanism.H +++ b/Support/Mechanism/Models/FFCM1_Red/mechanism.H @@ -277,6 +277,12 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + species[2] = +1.50000000e+00; + // species 20: HE + species[20] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -395,14 +401,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[19] = +2.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + 5.77448016e-10 * T3 - 3.42182632e-14 * T4; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species 20: HE - species[20] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -413,6 +411,12 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + species[2] = +2.50000000e+00; + // species 20: HE + species[20] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -531,14 +535,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[19] = +3.52726795e+00 + 1.03178783e-02 * T - 3.62892944e-06 * T2 + 5.77448016e-10 * T3 - 3.42182632e-14 * T4; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species 20: HE - species[20] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -551,6 +547,14 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.547366000000000e+04 * invT + 2.946682850000000e+00 - + 2.500000000000000e+00 * logT; + // species 20: HE + species[20] = -7.453750000000000e+02 * invT + 1.571276026000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -745,18 +749,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 6.048215733333333e-07 * T2 - 4.812066800000000e-11 * T3 + 1.710913160000000e-15 * T4; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +2.547366000000000e+04 * invT + 2.946682850000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; - // species 20: HE - species[20] = -7.453750000000000e+02 * invT + 1.571276026000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -769,6 +761,12 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.54736600e+04 * invT + 1.94668285e+00 - 2.50000000e+00 * logT; + // species 20: HE + species[20] = -7.45375000e+02 * invT + 5.71276026e-01 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -963,16 +961,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 6.04821573e-07 * T2 - 4.81206680e-11 * T3 + 1.71091316e-15 * T4; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +2.54736600e+04 * invT + 1.94668285e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; - // species 20: HE - species[20] = -7.45375000e+02 * invT + 5.71276026e-01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -984,6 +972,12 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + species[2] = +1.50000000e+00 + 2.54736600e+04 * invT; + // species 20: HE + species[20] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1140,16 +1134,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - 2.60028834e+04 * invT; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54736600e+04 * invT; - // species 20: HE - species[20] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -1161,6 +1145,12 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + species[2] = +2.50000000e+00 + 2.54736600e+04 * invT; + // species 20: HE + species[20] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1317,16 +1307,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.44362004e-10 * T3 - 6.84365264e-15 * T4 - 2.60028834e+04 * invT; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54736600e+04 * invT; - // species 20: HE - species[20] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -1338,6 +1318,12 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.50000000e+00 * logT - 4.46682850e-01; + // species 20: HE + species[20] = +2.50000000e+00 * logT + 9.28723974e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1494,16 +1480,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.81446472e-06 * T2 + 1.92482672e-10 * T3 - 8.55456580e-15 * T4 + 5.16758693e+00; } - - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.46682850e-01; - // species 20: HE - species[20] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 9.28723974e-01; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -1512,7 +1488,12 @@ 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 across T + // species 2: H + species[2] = 0.0; + // species 20: HE + species[20] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1632,14 +1613,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -1669,6 +1642,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + result += y[2] * (+2.50000000e+00) * 0.9920634920634921; + // species 20: HE + result += y[20] * (+2.50000000e+00) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1864,18 +1843,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0312090381374446; } - // species with no change at a midpoint T - // species 2: H - result += y[2] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; - // species 20: HE - result += y[20] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; - cpbs = result * 8.31446261815324e+07; } @@ -1905,6 +1872,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + result += y[2] * (+1.50000000e+00) * 0.9920634920634921; + // species 20: HE + result += y[20] * (+1.50000000e+00) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2100,18 +2073,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0312090381374446; } - // species with no change at a midpoint T - // species 2: H - result += y[2] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; - // species 20: HE - result += y[20] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; - cvbs = result * 8.31446261815324e+07; } @@ -2142,6 +2103,14 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + result += + y[2] * (+2.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; + // species 20: HE + result += + y[20] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2375,20 +2344,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0312090381374446; } - // species with no change at a midpoint T - // species 2: H - result += - y[2] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54736600e+04 * invT) * - 0.9920634920634921; - // species 20: HE - result += - y[20] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -2421,6 +2376,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + result += + y[2] * (+1.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; + // species 20: HE + result += + y[20] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2654,20 +2617,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0312090381374446; } - // species with no change at a midpoint T - // species 2: H - result += - y[2] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54736600e+04 * invT) * - 0.9920634920634921; - // species 20: HE - result += - y[20] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/IonizedAir/mechanism.H b/Support/Mechanism/Models/IonizedAir/mechanism.H index 85d53e6cd..52026438e 100644 --- a/Support/Mechanism/Models/IonizedAir/mechanism.H +++ b/Support/Mechanism/Models/IonizedAir/mechanism.H @@ -163,6 +163,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: E + species[2] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -191,11 +195,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[4] = +2.95666294e+00 + 5.98141823e-04 * T - 2.12133905e-07 * T2 + 3.63267581e-11 * T3 - 2.24989228e-15 * T4; } - - // species with no change at a midpoint T - // species 2: E - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -206,6 +205,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: E + species[2] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -234,11 +237,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[4] = +3.95666294e+00 + 5.98141823e-04 * T - 2.12133905e-07 * T2 + 3.63267581e-11 * T3 - 2.24989228e-15 * T4; } - - // species with no change at a midpoint T - // species 2: E - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -251,6 +249,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: E + species[2] = -7.453750000000000e+02 * invT + 1.422081220000000e+01 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -295,13 +298,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.535565083333334e-08 * T2 - 3.027229841666666e-12 * T3 + 1.124946140000000e-16 * T4; } - - // species with no change at a midpoint T - // species 2: E - species[2] = -7.453750000000000e+02 * invT + 1.422081220000000e+01 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -314,6 +310,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: E + species[2] = -7.45375000e+02 * invT + 1.32208122e+01 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -358,12 +358,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.53556508e-08 * T2 - 3.02722984e-12 * T3 + 1.12494614e-16 * T4; } - - // species with no change at a midpoint T - // species 2: E - species[2] = -7.45375000e+02 * invT + 1.32208122e+01 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -375,6 +369,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: E + species[2] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -411,12 +409,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 9.08168952e-12 * T3 - 4.49978456e-16 * T4 - 7.06287229e+03 * invT; } - - // species with no change at a midpoint T - // species 2: E - species[2] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -428,6 +420,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: E + species[2] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -464,12 +460,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 9.08168952e-12 * T3 - 4.49978456e-16 * T4 - 7.06287229e+03 * invT; } - - // species with no change at a midpoint T - // species 2: E - species[2] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -481,6 +471,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: E + species[2] = +2.50000000e+00 * logT - 1.17208122e+01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -517,12 +511,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.06066953e-07 * T2 + 1.21089194e-11 * T3 - 5.62473070e-16 * T4 + 2.27871017e+00; } - - // species with no change at a midpoint T - // species 2: E - species[2] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 1.17208122e+01; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -531,7 +519,10 @@ 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 across T + // species 2: E + species[2] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -561,11 +552,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -595,6 +581,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: E + result += y[2] * (+2.50000000e+00) * 1822.8884868472639482; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -640,13 +630,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0312514174667246; } - // species with no change at a midpoint T - // species 2: E - result += y[2] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 1822.8884868472639482; - cpbs = result * 8.31446261815324e+07; } @@ -676,6 +659,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: E + result += y[2] * (+1.50000000e+00) * 1822.8884868472639482; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -721,13 +708,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0312514174667246; } - // species with no change at a midpoint T - // species 2: E - result += y[2] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 1822.8884868472639482; - cvbs = result * 8.31446261815324e+07; } @@ -758,6 +738,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: E + result += + y[2] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 1822.8884868472639482; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -811,14 +796,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0312514174667246; } - // species with no change at a midpoint T - // species 2: E - result += - y[2] * - (+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 hbms = result * RT; @@ -851,6 +828,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: E + result += + y[2] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 1822.8884868472639482; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: O2 @@ -904,14 +886,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0312514174667246; } - // species with no change at a midpoint T - // species 2: E - result += - y[2] * - (+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; diff --git a/Support/Mechanism/Models/JL4/mechanism.H b/Support/Mechanism/Models/JL4/mechanism.H index 98b5cd0e0..bd74aae2c 100644 --- a/Support/Mechanism/Models/JL4/mechanism.H +++ b/Support/Mechanism/Models/JL4/mechanism.H @@ -673,7 +673,6 @@ 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) { diff --git a/Support/Mechanism/Models/Kolla/mechanism.H b/Support/Mechanism/Models/Kolla/mechanism.H index 1232837c4..2086a5e83 100644 --- a/Support/Mechanism/Models/Kolla/mechanism.H +++ b/Support/Mechanism/Models/Kolla/mechanism.H @@ -213,6 +213,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 5: H + species[5] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -283,11 +287,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[11] = +1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -298,6 +297,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 5: H + species[5] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -368,11 +371,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[11] = +2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -385,6 +383,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 5: H + species[5] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -499,13 +502,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474601666666666e-08 * T2 - 8.414199999999999e-12 * T3 + 3.376675500000000e-16 * T4; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -518,6 +514,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 5: H + species[5] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -632,12 +632,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460167e-08 * T2 - 8.41420000e-12 * T3 + 3.37667550e-16 * T4; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -649,6 +643,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 5: H + species[5] = +1.50000000e+00 + 2.54716300e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -741,12 +739,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -758,6 +750,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 5: H + species[5] = +2.50000000e+00 + 2.54716300e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -850,12 +846,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -867,6 +857,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 5: H + species[5] = +2.50000000e+00 * logT - 4.60117600e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -959,12 +953,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } - - // species with no change at a midpoint T - // species 5: H - species[5] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.60117600e-01; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -973,7 +961,10 @@ 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 across T + // species 5: H + species[5] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1045,11 +1036,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -1079,6 +1065,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 5: H + result += y[5] * (+2.50000000e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1194,13 +1184,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 5: H - result += y[5] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; - cpbs = result * 8.31446261815324e+07; } @@ -1230,6 +1213,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 5: H + result += y[5] * (+1.50000000e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1345,13 +1332,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 5: H - result += y[5] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; - cvbs = result * 8.31446261815324e+07; } @@ -1382,6 +1362,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 5: H + result += + y[5] * (+2.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1519,14 +1504,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 5: H - result += - y[5] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -1559,6 +1536,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 5: H + result += + y[5] * (+1.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1696,14 +1678,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 5: H - result += - y[5] * - (+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; - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/LiDryer/mechanism.H b/Support/Mechanism/Models/LiDryer/mechanism.H index 148230a6a..9a82281b9 100644 --- a/Support/Mechanism/Models/LiDryer/mechanism.H +++ b/Support/Mechanism/Models/LiDryer/mechanism.H @@ -191,6 +191,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + species[3] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -202,9 +206,6 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 2: H2O species[2] = +2.38684249e+00 + 3.47498246e-03 * T - 6.35469633e-06 * T2 + 6.96858127e-09 * T3 - 2.50658847e-12 * T4; - // species 3: H - species[3] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 4: O species[4] = +1.94642878e+00 - 1.63816649e-03 * T + 2.42103170e-06 * T2 - 1.60284319e-09 * T3 + 3.89069636e-13 * T4; @@ -230,9 +231,6 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 2: H2O species[2] = +1.67214561e+00 + 3.05629289e-03 * T - 8.73026011e-07 * T2 + 1.20099639e-10 * T3 - 6.39161787e-15 * T4; - // species 3: H - species[3] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 4: O species[4] = +1.54205966e+00 - 2.75506191e-05 * T - 3.10280335e-09 * T2 + 4.55106742e-12 * T3 - 4.36805150e-16 * T4; @@ -259,6 +257,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + species[3] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -270,9 +272,6 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 2: H2O species[2] = +3.38684249e+00 + 3.47498246e-03 * T - 6.35469633e-06 * T2 + 6.96858127e-09 * T3 - 2.50658847e-12 * T4; - // species 3: H - species[3] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 4: O species[4] = +2.94642878e+00 - 1.63816649e-03 * T + 2.42103170e-06 * T2 - 1.60284319e-09 * T3 + 3.89069636e-13 * T4; @@ -298,9 +297,6 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 2: H2O species[2] = +2.67214561e+00 + 3.05629289e-03 * T - 8.73026011e-07 * T2 + 1.20099639e-10 * T3 - 6.39161787e-15 * T4; - // species 3: H - species[3] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 4: O species[4] = +2.54205966e+00 - 2.75506191e-05 * T - 3.10280335e-09 * T2 + 4.55106742e-12 * T3 - 4.36805150e-16 * T4; @@ -329,6 +325,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.547162700000000e+04 * invT + 2.960117638000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -346,11 +347,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.386842490000000e+00 * logT - 1.737491230000000e-03 * T + 1.059116055000000e-06 * T2 - 5.807151058333333e-10 * T3 + 1.253294235000000e-13 * T4; - // species 3: H - species[3] = +2.547162700000000e+04 * invT + 2.960117608000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 4: O species[4] = +2.914764450000000e+04 * invT - 1.756619999999964e-02 - 2.946428780000000e+00 * logT + 8.190832450000000e-04 * T - @@ -392,11 +388,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.672145610000000e+00 * logT - 1.528146445000000e-03 * T + 1.455043351666667e-07 * T2 - 1.000830325000000e-11 * T3 + 3.195808935000000e-16 * T4; - // species 3: H - species[3] = +2.547162700000000e+04 * invT + 2.960117638000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 4: O species[4] = +2.923080270000000e+04 * invT - 2.378248450000000e+00 - 2.542059660000000e+00 * logT + 1.377530955000000e-05 * T + @@ -435,6 +426,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.54716270e+04 * invT + 1.96011764e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -452,11 +447,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.38684249e+00 * logT - 1.73749123e-03 * T + 1.05911606e-06 * T2 - 5.80715106e-10 * T3 + 1.25329424e-13 * T4; - // species 3: H - species[3] = +2.54716270e+04 * invT + 1.96011761e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 4: O species[4] = +2.91476445e+04 * invT - 1.01756620e+00 - 2.94642878e+00 * logT + 8.19083245e-04 * T - @@ -498,11 +488,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.67214561e+00 * logT - 1.52814644e-03 * T + 1.45504335e-07 * T2 - 1.00083033e-11 * T3 + 3.19580894e-16 * T4; - // species 3: H - species[3] = +2.54716270e+04 * invT + 1.96011764e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 4: O species[4] = +2.92308027e+04 * invT - 3.37824845e+00 - 2.54205966e+00 * logT + 1.37753096e-05 * T + @@ -540,6 +525,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + species[3] = +1.50000000e+00 + 2.54716270e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -554,10 +543,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[2] = +2.38684249e+00 + 1.73749123e-03 * T - 2.11823211e-06 * T2 + 1.74214532e-09 * T3 - 5.01317694e-13 * T4 - 3.02081133e+04 * invT; - // species 3: H - species[3] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716270e+04 * invT; // species 4: O species[4] = +1.94642878e+00 - 8.19083245e-04 * T + 8.07010567e-07 * T2 - 4.00710797e-10 * T3 + 7.78139272e-14 * T4 + @@ -591,10 +576,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[2] = +1.67214561e+00 + 1.52814644e-03 * T - 2.91008670e-07 * T2 + 3.00249098e-11 * T3 - 1.27832357e-15 * T4 - 2.98992090e+04 * invT; - // species 3: H - species[3] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716270e+04 * invT; // species 4: O species[4] = +1.54205966e+00 - 1.37753096e-05 * T - 1.03426778e-09 * T2 + 1.13776685e-12 * T3 - 8.73610300e-17 * T4 + @@ -627,6 +608,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + species[3] = +2.50000000e+00 + 2.54716270e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -641,10 +626,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[2] = +3.38684249e+00 + 1.73749123e-03 * T - 2.11823211e-06 * T2 + 1.74214532e-09 * T3 - 5.01317694e-13 * T4 - 3.02081133e+04 * invT; - // species 3: H - species[3] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716270e+04 * invT; // species 4: O species[4] = +2.94642878e+00 - 8.19083245e-04 * T + 8.07010567e-07 * T2 - 4.00710797e-10 * T3 + 7.78139272e-14 * T4 + @@ -678,10 +659,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[2] = +2.67214561e+00 + 1.52814644e-03 * T - 2.91008670e-07 * T2 + 3.00249098e-11 * T3 - 1.27832357e-15 * T4 - 2.98992090e+04 * invT; - // species 3: H - species[3] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716270e+04 * invT; // species 4: O species[4] = +2.54205966e+00 - 1.37753096e-05 * T - 1.03426778e-09 * T2 + 1.13776685e-12 * T3 - 8.73610300e-17 * T4 + @@ -714,6 +691,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.50000000e+00 * logT - 4.60117638e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -728,10 +709,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[2] = +3.38684249e+00 * logT + 3.47498246e-03 * T - 3.17734817e-06 * T2 + 2.32286042e-09 * T3 - 6.26647117e-13 * T4 + 2.59023285e+00; - // species 3: H - species[3] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.60117608e-01; // species 4: O species[4] = +2.94642878e+00 * logT - 1.63816649e-03 * T + 1.21051585e-06 * T2 - 5.34281063e-10 * T3 + @@ -765,10 +742,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[2] = +2.67214561e+00 * logT + 3.05629289e-03 * T - 4.36513005e-07 * T2 + 4.00332130e-11 * T3 - 1.59790447e-15 * T4 + 6.86281681e+00; - // species 3: H - species[3] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.60117638e-01; // species 4: O species[4] = +2.54205966e+00 * logT - 2.75506191e-05 * T - 1.55140167e-09 * T2 + 1.51702247e-12 * T3 - @@ -798,7 +771,10 @@ 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 across T + // species 3: H + species[3] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -811,9 +787,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; @@ -839,9 +812,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; @@ -887,6 +857,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + result += y[3] * (+2.50000000e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -904,11 +878,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+3.38684249e+00 + 3.47498246e-03 * T - 6.35469633e-06 * T2 + 6.96858127e-09 * T3 - 2.50658847e-12 * T4) * 0.0555092978073827; - // species 3: H - result += y[3] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; // species 4: O result += y[4] * (+2.94642878e+00 - 1.63816649e-03 * T + 2.42103170e-06 * T2 - @@ -950,11 +919,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+2.67214561e+00 + 3.05629289e-03 * T - 8.73026011e-07 * T2 + 1.20099639e-10 * T3 - 6.39161787e-15 * T4) * 0.0555092978073827; - // species 3: H - result += y[3] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; // species 4: O result += y[4] * (+2.54205966e+00 - 2.75506191e-05 * T - 3.10280335e-09 * T2 + @@ -1011,6 +975,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + result += y[3] * (+1.50000000e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1028,11 +996,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+2.38684249e+00 + 3.47498246e-03 * T - 6.35469633e-06 * T2 + 6.96858127e-09 * T3 - 2.50658847e-12 * T4) * 0.0555092978073827; - // species 3: H - result += y[3] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; // species 4: O result += y[4] * (+1.94642878e+00 - 1.63816649e-03 * T + 2.42103170e-06 * T2 - @@ -1074,11 +1037,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+1.67214561e+00 + 3.05629289e-03 * T - 8.73026011e-07 * T2 + 1.20099639e-10 * T3 - 6.39161787e-15 * T4) * 0.0555092978073827; - // species 3: H - result += y[3] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; // species 4: O result += y[4] * (+1.54205966e+00 - 2.75506191e-05 * T - 3.10280335e-09 * T2 + @@ -1136,6 +1094,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + result += + y[3] * (+2.50000000e+00 + 2.54716270e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1156,12 +1119,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+3.38684249e+00 + 1.73749123e-03 * T - 2.11823211e-06 * T2 + 1.74214532e-09 * T3 - 5.01317694e-13 * T4 - 3.02081133e+04 * invT) * 0.0555092978073827; - // species 3: H - result += - y[3] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716270e+04 * invT) * - 0.9920634920634921; // species 4: O result += y[4] * @@ -1211,12 +1168,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+2.67214561e+00 + 1.52814644e-03 * T - 2.91008670e-07 * T2 + 3.00249098e-11 * T3 - 1.27832357e-15 * T4 - 2.98992090e+04 * invT) * 0.0555092978073827; - // species 3: H - result += - y[3] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716270e+04 * invT) * - 0.9920634920634921; // species 4: O result += y[4] * @@ -1281,6 +1232,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + result += + y[3] * (+1.50000000e+00 + 2.54716270e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1301,12 +1257,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+2.38684249e+00 + 1.73749123e-03 * T - 2.11823211e-06 * T2 + 1.74214532e-09 * T3 - 5.01317694e-13 * T4 - 3.02081133e+04 * invT) * 0.0555092978073827; - // species 3: H - result += - y[3] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716270e+04 * invT) * - 0.9920634920634921; // species 4: O result += y[4] * @@ -1356,12 +1306,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+1.67214561e+00 + 1.52814644e-03 * T - 2.91008670e-07 * T2 + 3.00249098e-11 * T3 - 1.27832357e-15 * T4 - 2.98992090e+04 * invT) * 0.0555092978073827; - // species 3: H - result += - y[3] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716270e+04 * invT) * - 0.9920634920634921; // species 4: O result += y[4] * diff --git a/Support/Mechanism/Models/LuDME/mechanism.H b/Support/Mechanism/Models/LuDME/mechanism.H index fb84714d2..29d90fc5f 100644 --- a/Support/Mechanism/Models/LuDME/mechanism.H +++ b/Support/Mechanism/Models/LuDME/mechanism.H @@ -402,10 +402,31 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = +4.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - + 8.05065318e-08 * T3 + 3.27474018e-11 * T4; + } else { + // species 26: CH3OCH3 + species[26] = -1.69184454e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + + 3.47515079e-09 * T3 - 3.41706784e-13 * T4; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = +3.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - + 4.93793980e-08 * T3 + 2.20272470e-11 * T4; + } else { + // species 17: CH2OH + species[17] = +2.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + + 1.00880400e-09 * T3 - 9.45015610e-14 * T4; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -555,15 +576,15 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.61113030e-10 * T3 + 2.85667350e-14 * T4; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = +3.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - - 4.93793980e-08 * T3 + 2.20272470e-11 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = +2.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + + 4.58537411e-09 * T3 - 3.31795708e-13 * T4; } else { - // species 17: CH2OH - species[17] = +2.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + - 1.00880400e-09 * T3 - 9.45015610e-14 * T4; + // species 28: CH3OCO + species[28] = +1.20877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + + 2.67197277e-10 * T3 - 1.59576863e-14 * T4; } // species with midpoint at T=1376 kelvin @@ -583,15 +604,48 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.89719163e-10 * T3 - 1.70892199e-14 * T4; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = +4.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - - 8.05065318e-08 * T3 + 3.27474018e-11 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = +2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4; } else { - // species 26: CH3OCH3 - species[26] = -1.69184454e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + - 3.47515079e-09 * T3 - 3.41706784e-13 * T4; + // species 36: HO2CH2OCHO + species[36] = +1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = +1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + 1.15730533e-08 * T3 - 1.97130470e-12 * T4; + } else { + // species 34: CH3OCH2O2 + species[34] = +1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + 6.35310809e-10 * T3 - 3.69427867e-14 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = +1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4; + } else { + // species 35: CH2OCH2O2H + species[35] = +1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = +9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4; + } else { + // species 37: O2CH2OCH2O2H + species[37] = +1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4; } // species with midpoint at T=1452 kelvin @@ -605,15 +659,26 @@ cv_R(amrex::Real* species, const amrex::Real T) 3.84879712e-10 * T3 - 2.21778689e-14 * T4; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +2.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + - 4.58537411e-09 * T3 - 3.31795708e-13 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = +4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + 6.10456923e-09 * T3 + 1.94661801e-12 * T4; } else { - // species 28: CH3OCO - species[28] = +1.20877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + - 2.67197277e-10 * T3 - 1.59576863e-14 * T4; + // species 32: OCH2OCHO + species[32] = +1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = +5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + 6.10154921e-09 * T3 + 1.79820559e-12 * T4; + } else { + // species 33: HOCH2OCO + species[33] = +1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4; } // species with midpoint at T=1686 kelvin @@ -648,72 +713,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[31] = +7.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + 8.60573446e-10 * T3 - 5.08819752e-14 * T4; } - - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = +4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4; - } else { - // species 32: OCH2OCHO - species[32] = +1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + - 4.67340384e-10 * T3 - 2.77375525e-14 * T4; - } - - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = +5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - - 6.10154921e-09 * T3 + 1.79820559e-12 * T4; - } else { - // species 33: HOCH2OCO - species[33] = +1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + - 4.66695616e-10 * T3 - 2.76276823e-14 * T4; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + - 1.15730533e-08 * T3 - 1.97130470e-12 * T4; - } else { - // species 34: CH3OCH2O2 - species[34] = +1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + - 6.35310809e-10 * T3 - 3.69427867e-14 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4; - } else { - // species 35: CH2OCH2O2H - species[35] = +1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4; - } else { - // species 36: HO2CH2OCHO - species[36] = +1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4; - } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4; - } } // compute Cp/R at the given temperature @@ -724,10 +723,31 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = +5.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - + 8.05065318e-08 * T3 + 3.27474018e-11 * T4; + } else { + // species 26: CH3OCH3 + species[26] = +8.30815546e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + + 3.47515079e-09 * T3 - 3.41706784e-13 * T4; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = +4.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - + 4.93793980e-08 * T3 + 2.20272470e-11 * T4; + } else { + // species 17: CH2OH + species[17] = +3.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + + 1.00880400e-09 * T3 - 9.45015610e-14 * T4; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -877,15 +897,15 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.61113030e-10 * T3 + 2.85667350e-14 * T4; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = +4.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - - 4.93793980e-08 * T3 + 2.20272470e-11 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = +3.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + + 4.58537411e-09 * T3 - 3.31795708e-13 * T4; } else { - // species 17: CH2OH - species[17] = +3.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + - 1.00880400e-09 * T3 - 9.45015610e-14 * T4; + // species 28: CH3OCO + species[28] = +1.30877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + + 2.67197277e-10 * T3 - 1.59576863e-14 * T4; } // species with midpoint at T=1376 kelvin @@ -905,70 +925,59 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.89719163e-10 * T3 - 1.70892199e-14 * T4; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = +5.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - - 8.05065318e-08 * T3 + 3.27474018e-11 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = +3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4; } else { - // species 26: CH3OCH3 - species[26] = +8.30815546e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + - 3.47515079e-09 * T3 - 3.41706784e-13 * T4; + // species 36: HO2CH2OCHO + species[36] = +1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4; } - // species with midpoint at T=1452 kelvin - if (T < 1452) { - // species 27: HOCH2O - species[27] = +4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - - 5.38746005e-09 * T3 + 1.45615887e-12 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = +2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + 1.15730533e-08 * T3 - 1.97130470e-12 * T4; } else { - // species 27: HOCH2O - species[27] = +6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + - 3.84879712e-10 * T3 - 2.21778689e-14 * T4; + // species 34: CH3OCH2O2 + species[34] = +1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + 6.35310809e-10 * T3 - 3.69427867e-14 * T4; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +3.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + - 4.58537411e-09 * T3 - 3.31795708e-13 * T4; - } else { - // species 28: CH3OCO - species[28] = +1.30877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + - 2.67197277e-10 * T3 - 1.59576863e-14 * T4; - } - - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 29: CH3OCHO - species[29] = +3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = +2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4; } else { - // species 29: CH3OCHO - species[29] = +8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + - 7.02533059e-10 * T3 - 4.24333552e-14 * T4; + // species 35: CH2OCH2O2H + species[35] = +1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 30: CH3OCH2O - species[30] = +3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = +1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4; } else { - // species 30: CH3OCH2O - species[30] = +8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + - 7.77766193e-10 * T3 - 4.62633624e-14 * T4; + // species 37: O2CH2OCH2O2H + species[37] = +1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4; } - // species with midpoint at T=2014 kelvin - if (T < 2014) { - // species 31: CH3OCH2OH - species[31] = +3.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - - 5.93319328e-11 * T3 + 4.36400003e-13 * T4; + // species with midpoint at T=1452 kelvin + if (T < 1452) { + // species 27: HOCH2O + species[27] = +4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - + 5.38746005e-09 * T3 + 1.45615887e-12 * T4; } else { - // species 31: CH3OCH2OH - species[31] = +8.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + - 8.60573446e-10 * T3 - 5.08819752e-14 * T4; + // species 27: HOCH2O + species[27] = +6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + + 3.84879712e-10 * T3 - 2.21778689e-14 * T4; } // species with midpoint at T=1475 kelvin @@ -993,48 +1002,37 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.66695616e-10 * T3 - 2.76276823e-14 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + - 1.15730533e-08 * T3 - 1.97130470e-12 * T4; - } else { - // species 34: CH3OCH2O2 - species[34] = +1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + - 6.35310809e-10 * T3 - 3.69427867e-14 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 29: CH3OCHO + species[29] = +3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + 7.28186203e-10 * T3 + 5.62130216e-13 * T4; } else { - // species 35: CH2OCH2O2H - species[35] = +1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4; + // species 29: CH3OCHO + species[29] = +8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + 7.02533059e-10 * T3 - 4.24333552e-14 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 30: CH3OCH2O + species[30] = +3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + 2.41484158e-10 * T3 + 4.51914496e-13 * T4; } else { - // species 36: HO2CH2OCHO - species[36] = +1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4; + // species 30: CH3OCH2O + species[30] = +8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + 7.77766193e-10 * T3 - 4.62633624e-14 * T4; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4; + // species with midpoint at T=2014 kelvin + if (T < 2014) { + // species 31: CH3OCH2OH + species[31] = +3.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - + 5.93319328e-11 * T3 + 4.36400003e-13 * T4; } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4; + // species 31: CH3OCH2OH + species[31] = +8.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + + 8.60573446e-10 * T3 - 5.08819752e-14 * T4; } } @@ -1048,12 +1046,40 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H species[0] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = -2.397554550000000e+04 * invT + 6.317929965999999e+00 - + 5.680974470000000e+00 * logT + 2.697173755000000e-03 * T - + 1.082454583333333e-05 * T2 + 6.708877650000000e-09 * T3 - + 1.637370090000000e-12 * T4; + } else { + // species 26: CH3OCH3 + species[26] = -2.341209750000000e+04 * invT - 1.938662045400000e+01 - + 8.308155460000000e-01 * logT - 1.345866315000000e-02 * T + + 2.314579616666667e-06 * T2 - 2.895958991666667e-10 * T3 + + 1.708533920000000e-14 * T4; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = -3.604073400000000e+03 * invT + 1.776839300000000e+00 - + 4.611979200000000e+00 * logT + 1.560188000000000e-03 * T - + 5.921946666666667e-06 * T2 + 4.114949833333334e-09 * T3 - + 1.101362350000000e-12 * T4; + } else { + // species 17: CH2OH + species[17] = -3.666482400000000e+03 * invT - 1.681199200000000e+00 - + 3.746910300000000e+00 * logT - 4.432306050000000e-03 * T + + 7.096787000000000e-07 * T2 - 8.406699999999999e-11 * T3 + + 4.725078050000000e-15 * T4; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1295,19 +1321,19 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.428336750000000e-15 * T4; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = -3.604073400000000e+03 * invT + 1.776839300000000e+00 - - 4.611979200000000e+00 * logT + 1.560188000000000e-03 * T - - 5.921946666666667e-06 * T2 + 4.114949833333334e-09 * T3 - - 1.101362350000000e-12 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = -2.144048290000000e+04 * invT - 1.275344461000000e+01 - + 3.941991590000000e+00 * logT - 1.217174420000000e-02 * T + + 2.759926000000000e-06 * T2 - 3.821145091666667e-10 * T3 + + 1.658978540000000e-14 * T4; } else { - // species 17: CH2OH - species[17] = -3.666482400000000e+03 * invT - 1.681199200000000e+00 - - 3.746910300000000e+00 * logT - 4.432306050000000e-03 * T + - 7.096787000000000e-07 * T2 - 8.406699999999999e-11 * T3 + - 4.725078050000000e-15 * T4; + // species 28: CH3OCO + species[28] = -2.466164000000000e+04 * invT + 4.587916509999999e+01 - + 1.308776000000000e+01 * logT - 2.267724750000000e-03 * T + + 2.751606066666667e-07 * T2 - 2.226643975000000e-11 * T3 + + 7.978843150000000e-16 * T4; } // species with midpoint at T=1376 kelvin @@ -1335,19 +1361,64 @@ gibbs(amrex::Real* species, const amrex::Real T) 8.544609950000001e-16 * T4; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = -2.397554550000000e+04 * invT + 6.317929965999999e+00 - - 5.680974470000000e+00 * logT + 2.697173755000000e-03 * T - - 1.082454583333333e-05 * T2 + 6.708877650000000e-09 * T3 - - 1.637370090000000e-12 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = -5.806299340000000e+04 * invT - 1.177278217000000e+01 - + 3.479357030000000e+00 * logT - 2.014761960000000e-02 * T + + 5.501821600000000e-06 * T2 - 1.119667641666667e-09 * T3 + + 1.093007900000000e-13 * T4; } else { - // species 26: CH3OCH3 - species[26] = -2.341209750000000e+04 * invT - 1.938662045400000e+01 - - 8.308155460000000e-01 * logT - 1.345866315000000e-02 * T + - 2.314579616666667e-06 * T2 - 2.895958991666667e-10 * T3 + - 1.708533920000000e-14 * T4; + // species 36: HO2CH2OCHO + species[36] = -6.239596080000000e+04 * invT + 7.035084370000000e+01 - + 1.645842980000000e+01 * logT - 4.263417555000000e-03 * T + + 5.068558333333334e-07 * T2 - 4.046640900000000e-11 * T3 + + 1.436581670000000e-15 * T4; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = -1.949409400000000e+04 * invT - 1.693606398000000e+01 - + 2.210296120000000e+00 * logT - 1.844387270000000e-02 * T + + 4.709359250000000e-06 * T2 - 9.644211083333333e-10 * T3 + + 9.856523500000001e-14 * T4; + } else { + // species 34: CH3OCH2O2 + species[34] = -2.296792380000000e+04 * invT + 4.779898740000000e+01 - + 1.242497290000000e+01 * logT - 5.935299300000000e-03 * T + + 6.798442200000000e-07 * T2 - 5.294256741666666e-11 * T3 + + 1.847139335000000e-15 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = -1.442933060000000e+04 * invT - 1.516097003000000e+01 - + 2.528955070000000e+00 * logT - 2.120641450000000e-02 * T + + 6.223439766666667e-06 * T2 - 1.388661108333333e-09 * T3 + + 1.482216560000000e-13 * T4; + } else { + // species 35: CH2OCH2O2H + species[35] = -1.841148670000000e+04 * invT + 6.368984010000000e+01 - + 1.511917830000000e+01 * logT - 4.618594415000000e-03 * T + + 5.318791750000000e-07 * T2 - 4.159288983333333e-11 * T3 + + 1.455812440000000e-15 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = -3.276287420000000e+04 * invT - 2.242509499000000e+01 - + 1.996405510000000e+00 * logT - 2.916131160000000e-02 * T + + 9.220996300000001e-06 * T2 - 2.165087833333333e-09 * T3 + + 2.385705025000000e-13 * T4; + } else { + // species 37: O2CH2OCH2O2H + species[37] = -3.792070550000000e+04 * invT + 8.438853190000000e+01 - + 1.920380460000000e+01 * logT - 5.219742050000000e-03 * T + + 6.009715650000000e-07 * T2 - 4.698273691666667e-11 * T3 + + 1.644036070000000e-15 * T4; } // species with midpoint at T=1452 kelvin @@ -1365,21 +1436,36 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.108893445000000e-15 * T4; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = -2.144048290000000e+04 * invT - 1.275344461000000e+01 - - 3.941991590000000e+00 * logT - 1.217174420000000e-02 * T + - 2.759926000000000e-06 * T2 - 3.821145091666667e-10 * T3 + - 1.658978540000000e-14 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = -4.022427920000000e+04 * invT - 9.195499099999997e-01 - + 5.196908370000000e+00 * logT - 7.941986150000000e-03 * T - + 5.892342450000000e-08 * T2 + 5.087141025000000e-10 * T3 - + 9.733090050000001e-14 * T4; } else { - // species 28: CH3OCO - species[28] = -2.466164000000000e+04 * invT + 4.587916509999999e+01 - - 1.308776000000000e+01 * logT - 2.267724750000000e-03 * T + - 2.751606066666667e-07 * T2 - 2.226643975000000e-11 * T3 + - 7.978843150000000e-16 * T4; - } - + // species 32: OCH2OCHO + species[32] = -4.336472310000000e+04 * invT + 4.539257250000000e+01 - + 1.202339160000000e+01 * logT - 4.056313295000000e-03 * T + + 4.855941033333334e-07 * T2 - 3.894503200000000e-11 * T3 + + 1.386877625000000e-15 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = -4.395261830000000e+04 * invT + 3.541263520000000e+00 - + 6.081808010000000e+00 * logT - 6.438417950000000e-03 * T - + 3.406990300000000e-07 * T2 + 5.084624341666666e-10 * T3 - + 8.991027950000001e-14 * T4; + } else { + // species 33: HOCH2OCO + species[33] = -4.655757430000000e+04 * invT + 3.997726560000000e+01 - + 1.137373910000000e+01 * logT - 4.088319490000000e-03 * T + + 4.867233683333334e-07 * T2 - 3.889130133333334e-11 * T3 + + 1.381384115000000e-15 * T4; + } + // species with midpoint at T=1686 kelvin if (T < 1686) { // species 29: CH3OCHO @@ -1424,96 +1510,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.016729800000000e-07 * T2 - 7.171445383333333e-11 * T3 + 2.544098760000000e-15 * T4; } - - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = -4.022427920000000e+04 * invT - 9.195499099999997e-01 - - 5.196908370000000e+00 * logT - 7.941986150000000e-03 * T - - 5.892342450000000e-08 * T2 + 5.087141025000000e-10 * T3 - - 9.733090050000001e-14 * T4; - } else { - // species 32: OCH2OCHO - species[32] = -4.336472310000000e+04 * invT + 4.539257250000000e+01 - - 1.202339160000000e+01 * logT - 4.056313295000000e-03 * T + - 4.855941033333334e-07 * T2 - 3.894503200000000e-11 * T3 + - 1.386877625000000e-15 * T4; - } - - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = -4.395261830000000e+04 * invT + 3.541263520000000e+00 - - 6.081808010000000e+00 * logT - 6.438417950000000e-03 * T - - 3.406990300000000e-07 * T2 + 5.084624341666666e-10 * T3 - - 8.991027950000001e-14 * T4; - } else { - // species 33: HOCH2OCO - species[33] = -4.655757430000000e+04 * invT + 3.997726560000000e+01 - - 1.137373910000000e+01 * logT - 4.088319490000000e-03 * T + - 4.867233683333334e-07 * T2 - 3.889130133333334e-11 * T3 + - 1.381384115000000e-15 * T4; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = -1.949409400000000e+04 * invT - 1.693606398000000e+01 - - 2.210296120000000e+00 * logT - 1.844387270000000e-02 * T + - 4.709359250000000e-06 * T2 - 9.644211083333333e-10 * T3 + - 9.856523500000001e-14 * T4; - } else { - // species 34: CH3OCH2O2 - species[34] = -2.296792380000000e+04 * invT + 4.779898740000000e+01 - - 1.242497290000000e+01 * logT - 5.935299300000000e-03 * T + - 6.798442200000000e-07 * T2 - 5.294256741666666e-11 * T3 + - 1.847139335000000e-15 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = -1.442933060000000e+04 * invT - 1.516097003000000e+01 - - 2.528955070000000e+00 * logT - 2.120641450000000e-02 * T + - 6.223439766666667e-06 * T2 - 1.388661108333333e-09 * T3 + - 1.482216560000000e-13 * T4; - } else { - // species 35: CH2OCH2O2H - species[35] = -1.841148670000000e+04 * invT + 6.368984010000000e+01 - - 1.511917830000000e+01 * logT - 4.618594415000000e-03 * T + - 5.318791750000000e-07 * T2 - 4.159288983333333e-11 * T3 + - 1.455812440000000e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = -5.806299340000000e+04 * invT - 1.177278217000000e+01 - - 3.479357030000000e+00 * logT - 2.014761960000000e-02 * T + - 5.501821600000000e-06 * T2 - 1.119667641666667e-09 * T3 + - 1.093007900000000e-13 * T4; - } else { - // species 36: HO2CH2OCHO - species[36] = -6.239596080000000e+04 * invT + 7.035084370000000e+01 - - 1.645842980000000e+01 * logT - 4.263417555000000e-03 * T + - 5.068558333333334e-07 * T2 - 4.046640900000000e-11 * T3 + - 1.436581670000000e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = -3.276287420000000e+04 * invT - 2.242509499000000e+01 - - 1.996405510000000e+00 * logT - 2.916131160000000e-02 * T + - 9.220996300000001e-06 * T2 - 2.165087833333333e-09 * T3 + - 2.385705025000000e-13 * T4; - } else { - // species 37: O2CH2OCH2O2H - species[37] = -3.792070550000000e+04 * invT + 8.438853190000000e+01 - - 1.920380460000000e+01 * logT - 5.219742050000000e-03 * T + - 6.009715650000000e-07 * T2 - 4.698273691666667e-11 * T3 + - 1.644036070000000e-15 * T4; - } } // compute the a/(RT) at the given temperature @@ -1526,11 +1522,39 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = -2.39755455e+04 * invT + 5.31792997e+00 - + 5.68097447e+00 * logT + 2.69717376e-03 * T - + 1.08245458e-05 * T2 + 6.70887765e-09 * T3 - + 1.63737009e-12 * T4; + } else { + // species 26: CH3OCH3 + species[26] = -2.34120975e+04 * invT - 2.03866205e+01 - + 8.30815546e-01 * logT - 1.34586631e-02 * T + + 2.31457962e-06 * T2 - 2.89595899e-10 * T3 + + 1.70853392e-14 * T4; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = -3.60407340e+03 * invT + 7.76839300e-01 - + 4.61197920e+00 * logT + 1.56018800e-03 * T - + 5.92194667e-06 * T2 + 4.11494983e-09 * T3 - + 1.10136235e-12 * T4; + } else { + // species 17: CH2OH + species[17] = -3.66648240e+03 * invT - 2.68119920e+00 - + 3.74691030e+00 * logT - 4.43230605e-03 * T + + 7.09678700e-07 * T2 - 8.40670000e-11 * T3 + + 4.72507805e-15 * T4; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1772,19 +1796,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.42833675e-15 * T4; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = -3.60407340e+03 * invT + 7.76839300e-01 - - 4.61197920e+00 * logT + 1.56018800e-03 * T - - 5.92194667e-06 * T2 + 4.11494983e-09 * T3 - - 1.10136235e-12 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = -2.14404829e+04 * invT - 1.37534446e+01 - + 3.94199159e+00 * logT - 1.21717442e-02 * T + + 2.75992600e-06 * T2 - 3.82114509e-10 * T3 + + 1.65897854e-14 * T4; } else { - // species 17: CH2OH - species[17] = -3.66648240e+03 * invT - 2.68119920e+00 - - 3.74691030e+00 * logT - 4.43230605e-03 * T + - 7.09678700e-07 * T2 - 8.40670000e-11 * T3 + - 4.72507805e-15 * T4; + // species 28: CH3OCO + species[28] = -2.46616400e+04 * invT + 4.48791651e+01 - + 1.30877600e+01 * logT - 2.26772475e-03 * T + + 2.75160607e-07 * T2 - 2.22664398e-11 * T3 + + 7.97884315e-16 * T4; } // species with midpoint at T=1376 kelvin @@ -1812,19 +1836,64 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.54460995e-16 * T4; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = -2.39755455e+04 * invT + 5.31792997e+00 - - 5.68097447e+00 * logT + 2.69717376e-03 * T - - 1.08245458e-05 * T2 + 6.70887765e-09 * T3 - - 1.63737009e-12 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = -5.80629934e+04 * invT - 1.27727822e+01 - + 3.47935703e+00 * logT - 2.01476196e-02 * T + + 5.50182160e-06 * T2 - 1.11966764e-09 * T3 + + 1.09300790e-13 * T4; } else { - // species 26: CH3OCH3 - species[26] = -2.34120975e+04 * invT - 2.03866205e+01 - - 8.30815546e-01 * logT - 1.34586631e-02 * T + - 2.31457962e-06 * T2 - 2.89595899e-10 * T3 + - 1.70853392e-14 * T4; + // species 36: HO2CH2OCHO + species[36] = -6.23959608e+04 * invT + 6.93508437e+01 - + 1.64584298e+01 * logT - 4.26341756e-03 * T + + 5.06855833e-07 * T2 - 4.04664090e-11 * T3 + + 1.43658167e-15 * T4; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = -1.94940940e+04 * invT - 1.79360640e+01 - + 2.21029612e+00 * logT - 1.84438727e-02 * T + + 4.70935925e-06 * T2 - 9.64421108e-10 * T3 + + 9.85652350e-14 * T4; + } else { + // species 34: CH3OCH2O2 + species[34] = -2.29679238e+04 * invT + 4.67989874e+01 - + 1.24249729e+01 * logT - 5.93529930e-03 * T + + 6.79844220e-07 * T2 - 5.29425674e-11 * T3 + + 1.84713933e-15 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = -1.44293306e+04 * invT - 1.61609700e+01 - + 2.52895507e+00 * logT - 2.12064145e-02 * T + + 6.22343977e-06 * T2 - 1.38866111e-09 * T3 + + 1.48221656e-13 * T4; + } else { + // species 35: CH2OCH2O2H + species[35] = -1.84114867e+04 * invT + 6.26898401e+01 - + 1.51191783e+01 * logT - 4.61859441e-03 * T + + 5.31879175e-07 * T2 - 4.15928898e-11 * T3 + + 1.45581244e-15 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = -3.27628742e+04 * invT - 2.34250950e+01 - + 1.99640551e+00 * logT - 2.91613116e-02 * T + + 9.22099630e-06 * T2 - 2.16508783e-09 * T3 + + 2.38570502e-13 * T4; + } else { + // species 37: O2CH2OCH2O2H + species[37] = -3.79207055e+04 * invT + 8.33885319e+01 - + 1.92038046e+01 * logT - 5.21974205e-03 * T + + 6.00971565e-07 * T2 - 4.69827369e-11 * T3 + + 1.64403607e-15 * T4; } // species with midpoint at T=1452 kelvin @@ -1842,21 +1911,36 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.10889344e-15 * T4; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = -2.14404829e+04 * invT - 1.37534446e+01 - - 3.94199159e+00 * logT - 1.21717442e-02 * T + - 2.75992600e-06 * T2 - 3.82114509e-10 * T3 + - 1.65897854e-14 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = -4.02242792e+04 * invT - 1.91954991e+00 - + 5.19690837e+00 * logT - 7.94198615e-03 * T - + 5.89234245e-08 * T2 + 5.08714103e-10 * T3 - + 9.73309005e-14 * T4; } else { - // species 28: CH3OCO - species[28] = -2.46616400e+04 * invT + 4.48791651e+01 - - 1.30877600e+01 * logT - 2.26772475e-03 * T + - 2.75160607e-07 * T2 - 2.22664398e-11 * T3 + - 7.97884315e-16 * T4; - } - + // species 32: OCH2OCHO + species[32] = -4.33647231e+04 * invT + 4.43925725e+01 - + 1.20233916e+01 * logT - 4.05631329e-03 * T + + 4.85594103e-07 * T2 - 3.89450320e-11 * T3 + + 1.38687762e-15 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = -4.39526183e+04 * invT + 2.54126352e+00 - + 6.08180801e+00 * logT - 6.43841795e-03 * T - + 3.40699030e-07 * T2 + 5.08462434e-10 * T3 - + 8.99102795e-14 * T4; + } else { + // species 33: HOCH2OCO + species[33] = -4.65575743e+04 * invT + 3.89772656e+01 - + 1.13737391e+01 * logT - 4.08831949e-03 * T + + 4.86723368e-07 * T2 - 3.88913013e-11 * T3 + + 1.38138412e-15 * T4; + } + // species with midpoint at T=1686 kelvin if (T < 1686) { // species 29: CH3OCHO @@ -1901,96 +1985,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.01672980e-07 * T2 - 7.17144538e-11 * T3 + 2.54409876e-15 * T4; } - - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = -4.02242792e+04 * invT - 1.91954991e+00 - - 5.19690837e+00 * logT - 7.94198615e-03 * T - - 5.89234245e-08 * T2 + 5.08714103e-10 * T3 - - 9.73309005e-14 * T4; - } else { - // species 32: OCH2OCHO - species[32] = -4.33647231e+04 * invT + 4.43925725e+01 - - 1.20233916e+01 * logT - 4.05631329e-03 * T + - 4.85594103e-07 * T2 - 3.89450320e-11 * T3 + - 1.38687762e-15 * T4; - } - - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = -4.39526183e+04 * invT + 2.54126352e+00 - - 6.08180801e+00 * logT - 6.43841795e-03 * T - - 3.40699030e-07 * T2 + 5.08462434e-10 * T3 - - 8.99102795e-14 * T4; - } else { - // species 33: HOCH2OCO - species[33] = -4.65575743e+04 * invT + 3.89772656e+01 - - 1.13737391e+01 * logT - 4.08831949e-03 * T + - 4.86723368e-07 * T2 - 3.88913013e-11 * T3 + - 1.38138412e-15 * T4; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = -1.94940940e+04 * invT - 1.79360640e+01 - - 2.21029612e+00 * logT - 1.84438727e-02 * T + - 4.70935925e-06 * T2 - 9.64421108e-10 * T3 + - 9.85652350e-14 * T4; - } else { - // species 34: CH3OCH2O2 - species[34] = -2.29679238e+04 * invT + 4.67989874e+01 - - 1.24249729e+01 * logT - 5.93529930e-03 * T + - 6.79844220e-07 * T2 - 5.29425674e-11 * T3 + - 1.84713933e-15 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = -1.44293306e+04 * invT - 1.61609700e+01 - - 2.52895507e+00 * logT - 2.12064145e-02 * T + - 6.22343977e-06 * T2 - 1.38866111e-09 * T3 + - 1.48221656e-13 * T4; - } else { - // species 35: CH2OCH2O2H - species[35] = -1.84114867e+04 * invT + 6.26898401e+01 - - 1.51191783e+01 * logT - 4.61859441e-03 * T + - 5.31879175e-07 * T2 - 4.15928898e-11 * T3 + - 1.45581244e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = -5.80629934e+04 * invT - 1.27727822e+01 - - 3.47935703e+00 * logT - 2.01476196e-02 * T + - 5.50182160e-06 * T2 - 1.11966764e-09 * T3 + - 1.09300790e-13 * T4; - } else { - // species 36: HO2CH2OCHO - species[36] = -6.23959608e+04 * invT + 6.93508437e+01 - - 1.64584298e+01 * logT - 4.26341756e-03 * T + - 5.06855833e-07 * T2 - 4.04664090e-11 * T3 + - 1.43658167e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = -3.27628742e+04 * invT - 2.34250950e+01 - - 1.99640551e+00 * logT - 2.91613116e-02 * T + - 9.22099630e-06 * T2 - 2.16508783e-09 * T3 + - 2.38570502e-13 * T4; - } else { - // species 37: O2CH2OCH2O2H - species[37] = -3.79207055e+04 * invT + 8.33885319e+01 - - 1.92038046e+01 * logT - 5.21974205e-03 * T + - 6.00971565e-07 * T2 - 4.69827369e-11 * T3 + - 1.64403607e-15 * T4; - } } // compute the e/(RT) at the given temperature @@ -2002,11 +1996,35 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +1.50000000e+00 + 2.54716300e+04 * invT; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = +4.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - + 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - + 2.39755455e+04 * invT; + } else { + // species 26: CH3OCH3 + species[26] = -1.69184454e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + + 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - + 2.34120975e+04 * invT; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = +3.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - + 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - + 3.60407340e+03 * invT; + } else { + // species 17: CH2OH + species[17] = +2.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + + 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - + 3.66648240e+03 * invT; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2202,17 +2220,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.62301730e+04 * invT; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = +3.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - - 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - - 3.60407340e+03 * invT; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = +2.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + + 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - + 2.14404829e+04 * invT; } else { - // species 17: CH2OH - species[17] = +2.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + - 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - - 3.66648240e+03 * invT; + // species 28: CH3OCO + species[28] = +1.20877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + + 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - + 2.46616400e+04 * invT; } // species with midpoint at T=1376 kelvin @@ -2236,17 +2254,56 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.83995400e+04 * invT; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = +4.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - - 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - - 2.39755455e+04 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = +2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - + 5.80629934e+04 * invT; } else { - // species 26: CH3OCH3 - species[26] = -1.69184454e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + - 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - - 2.34120975e+04 * invT; + // species 36: HO2CH2OCHO + species[36] = +1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - + 6.23959608e+04 * invT; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = +1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - + 1.94940940e+04 * invT; + } else { + // species 34: CH3OCH2O2 + species[34] = +1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - + 2.29679238e+04 * invT; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = +1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - + 1.44293306e+04 * invT; + } else { + // species 35: CH2OCH2O2H + species[35] = +1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - + 1.84114867e+04 * invT; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = +9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - + 3.27628742e+04 * invT; + } else { + // species 37: O2CH2OCH2O2H + species[37] = +1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - + 3.79207055e+04 * invT; } // species with midpoint at T=1452 kelvin @@ -2262,17 +2319,30 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.47500385e+04 * invT; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +2.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + - 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - - 2.14404829e+04 * invT; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = +4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - + 4.02242792e+04 * invT; } else { - // species 28: CH3OCO - species[28] = +1.20877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + - 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - - 2.46616400e+04 * invT; + // species 32: OCH2OCHO + species[32] = +1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - + 4.33647231e+04 * invT; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = +5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - + 4.39526183e+04 * invT; + } else { + // species 33: HOCH2OCO + species[33] = +1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - + 4.65575743e+04 * invT; } // species with midpoint at T=1686 kelvin @@ -2313,85 +2383,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.15143362e-10 * T3 - 1.01763950e-14 * T4 - 4.76607115e+04 * invT; } - - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = +4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - - 4.02242792e+04 * invT; - } else { - // species 32: OCH2OCHO - species[32] = +1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - - 4.33647231e+04 * invT; - } - - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = +5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - - 4.39526183e+04 * invT; - } else { - // species 33: HOCH2OCO - species[33] = +1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - - 4.65575743e+04 * invT; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - - 1.94940940e+04 * invT; - } else { - // species 34: CH3OCH2O2 - species[34] = +1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - - 2.29679238e+04 * invT; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - - 1.44293306e+04 * invT; - } else { - // species 35: CH2OCH2O2H - species[35] = +1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - - 1.84114867e+04 * invT; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - - 5.80629934e+04 * invT; - } else { - // species 36: HO2CH2OCHO - species[36] = +1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - - 6.23959608e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - - 3.27628742e+04 * invT; - } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - - 3.79207055e+04 * invT; - } -} +} // compute the h/(RT) at the given temperature (Eq 20) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void @@ -2402,11 +2394,35 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +2.50000000e+00 + 2.54716300e+04 * invT; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = +5.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - + 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - + 2.39755455e+04 * invT; + } else { + // species 26: CH3OCH3 + species[26] = +8.30815546e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + + 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - + 2.34120975e+04 * invT; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = +4.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - + 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - + 3.60407340e+03 * invT; + } else { + // species 17: CH2OH + species[17] = +3.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + + 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - + 3.66648240e+03 * invT; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2602,17 +2618,17 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.62301730e+04 * invT; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = +4.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - - 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - - 3.60407340e+03 * invT; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = +3.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + + 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - + 2.14404829e+04 * invT; } else { - // species 17: CH2OH - species[17] = +3.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + - 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - - 3.66648240e+03 * invT; + // species 28: CH3OCO + species[28] = +1.30877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + + 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - + 2.46616400e+04 * invT; } // species with midpoint at T=1376 kelvin @@ -2636,17 +2652,56 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.83995400e+04 * invT; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = +5.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - - 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - - 2.39755455e+04 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = +3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - + 5.80629934e+04 * invT; } else { - // species 26: CH3OCH3 - species[26] = +8.30815546e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + - 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - - 2.34120975e+04 * invT; + // species 36: HO2CH2OCHO + species[36] = +1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - + 6.23959608e+04 * invT; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = +2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - + 1.94940940e+04 * invT; + } else { + // species 34: CH3OCH2O2 + species[34] = +1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - + 2.29679238e+04 * invT; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = +2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - + 1.44293306e+04 * invT; + } else { + // species 35: CH2OCH2O2H + species[35] = +1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - + 1.84114867e+04 * invT; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = +1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - + 3.27628742e+04 * invT; + } else { + // species 37: O2CH2OCH2O2H + species[37] = +1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - + 3.79207055e+04 * invT; } // species with midpoint at T=1452 kelvin @@ -2662,17 +2717,30 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.47500385e+04 * invT; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +3.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + - 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - - 2.14404829e+04 * invT; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = +5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - + 4.02242792e+04 * invT; } else { - // species 28: CH3OCO - species[28] = +1.30877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + - 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - - 2.46616400e+04 * invT; + // species 32: OCH2OCHO + species[32] = +1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - + 4.33647231e+04 * invT; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = +6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - + 4.39526183e+04 * invT; + } else { + // species 33: HOCH2OCO + species[33] = +1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - + 4.65575743e+04 * invT; } // species with midpoint at T=1686 kelvin @@ -2713,100 +2781,46 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.15143362e-10 * T3 - 1.01763950e-14 * T4 - 4.76607115e+04 * invT; } +} - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = +5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - - 4.02242792e+04 * invT; - } else { - // species 32: OCH2OCHO - species[32] = +1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - - 4.33647231e+04 * invT; - } +// compute the S/R at the given temperature (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEntropy(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; + const amrex::Real logT = log(T); - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = +6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - - 4.39526183e+04 * invT; + // species with no change across T + // species 0: H + species[0] = +2.50000000e+00 * logT - 4.60117600e-01; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + species[26] = +5.68097447e+00 * logT - 5.39434751e-03 * T + + 3.24736375e-05 * T2 - 2.68355106e-08 * T3 + + 8.18685045e-12 * T4 - 6.36955496e-01; } else { - // species 33: HOCH2OCO - species[33] = +1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - - 4.65575743e+04 * invT; + // species 26: CH3OCH3 + species[26] = +8.30815546e-01 * logT + 2.69173263e-02 * T - + 6.94373885e-06 * T2 + 1.15838360e-09 * T3 - + 8.54266960e-14 * T4 + 2.02174360e+01; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - - 1.94940940e+04 * invT; - } else { - // species 34: CH3OCH2O2 - species[34] = +1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - - 2.29679238e+04 * invT; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - - 1.44293306e+04 * invT; - } else { - // species 35: CH2OCH2O2H - species[35] = +1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - - 1.84114867e+04 * invT; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - - 5.80629934e+04 * invT; - } else { - // species 36: HO2CH2OCHO - species[36] = +1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - - 6.23959608e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - - 3.27628742e+04 * invT; + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + species[17] = +4.61197920e+00 * logT - 3.12037600e-03 * T + + 1.77658400e-05 * T2 - 1.64597993e-08 * T3 + + 5.50681175e-12 * T4 + 2.83513990e+00; } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - - 3.79207055e+04 * invT; + // species 17: CH2OH + species[17] = +3.74691030e+00 * logT + 8.86461210e-03 * T - + 2.12903610e-06 * T2 + 3.36268000e-10 * T3 - + 2.36253903e-14 * T4 + 5.42810950e+00; } -} - -// compute the S/R at the given temperature (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEntropy(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; - const amrex::Real logT = log(T); - - // species with no change at a midpoint T - // species 0: H - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.60117600e-01; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3002,17 +3016,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.14168375e-15 * T4 - 5.12138130e+00; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = +4.61197920e+00 * logT - 3.12037600e-03 * T + - 1.77658400e-05 * T2 - 1.64597993e-08 * T3 + - 5.50681175e-12 * T4 + 2.83513990e+00; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + species[28] = +3.94199159e+00 * logT + 2.43434884e-02 * T - + 8.27977800e-06 * T2 + 1.52845804e-09 * T3 - + 8.29489270e-14 * T4 + 1.66954362e+01; } else { - // species 17: CH2OH - species[17] = +3.74691030e+00 * logT + 8.86461210e-03 * T - - 2.12903610e-06 * T2 + 3.36268000e-10 * T3 - - 2.36253903e-14 * T4 + 5.42810950e+00; + // species 28: CH3OCO + species[28] = +1.30877600e+01 * logT + 4.53544950e-03 * T - + 8.25481820e-07 * T2 + 8.90657590e-11 * T3 - + 3.98942157e-15 * T4 - 3.27914051e+01; } // species with midpoint at T=1376 kelvin @@ -3036,17 +3050,56 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.27230498e-15 * T4 - 1.13104798e+01; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = +5.68097447e+00 * logT - 5.39434751e-03 * T + - 3.24736375e-05 * T2 - 2.68355106e-08 * T3 + - 8.18685045e-12 * T4 - 6.36955496e-01; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + species[36] = +3.47935703e+00 * logT + 4.02952392e-02 * T - + 1.65054648e-05 * T2 + 4.47867057e-09 * T3 - + 5.46503950e-13 * T4 + 1.52521392e+01; } else { - // species 26: CH3OCH3 - species[26] = +8.30815546e-01 * logT + 2.69173263e-02 * T - - 6.94373885e-06 * T2 + 1.15838360e-09 * T3 - - 8.54266960e-14 * T4 + 2.02174360e+01; + // species 36: HO2CH2OCHO + species[36] = +1.64584298e+01 * logT + 8.52683511e-03 * T - + 1.52056750e-06 * T2 + 1.61865636e-10 * T3 - + 7.18290835e-15 * T4 - 5.38924139e+01; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + species[34] = +2.21029612e+00 * logT + 3.68877454e-02 * T - + 1.41280778e-05 * T2 + 3.85768443e-09 * T3 - + 4.92826175e-13 * T4 + 1.91463601e+01; + } else { + // species 34: CH3OCH2O2 + species[34] = +1.24249729e+01 * logT + 1.18705986e-02 * T - + 2.03953266e-06 * T2 + 2.11770270e-10 * T3 - + 9.23569667e-15 * T4 - 3.53740145e+01; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + species[35] = +2.52895507e+00 * logT + 4.24128290e-02 * T - + 1.86703193e-05 * T2 + 5.55464443e-09 * T3 - + 7.41108280e-13 * T4 + 1.76899251e+01; + } else { + // species 35: CH2OCH2O2H + species[35] = +1.51191783e+01 * logT + 9.23718883e-03 * T - + 1.59563753e-06 * T2 + 1.66371559e-10 * T3 - + 7.27906220e-15 * T4 - 4.85706618e+01; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + species[37] = +1.99640551e+00 * logT + 5.83226232e-02 * T - + 2.76629889e-05 * T2 + 8.66035133e-09 * T3 - + 1.19285251e-12 * T4 + 2.44215005e+01; + } else { + // species 37: O2CH2OCH2O2H + species[37] = +1.92038046e+01 * logT + 1.04394841e-02 * T - + 1.80291469e-06 * T2 + 1.87930948e-10 * T3 - + 8.22018035e-15 * T4 - 6.51847273e+01; } // species with midpoint at T=1452 kelvin @@ -3062,17 +3115,30 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.54446722e-15 * T4 - 7.29290847e+00; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +3.94199159e+00 * logT + 2.43434884e-02 * T - - 8.27977800e-06 * T2 + 1.52845804e-09 * T3 - - 8.29489270e-14 * T4 + 1.66954362e+01; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + species[32] = +5.19690837e+00 * logT + 1.58839723e-02 * T + + 1.76770274e-07 * T2 - 2.03485641e-09 * T3 + + 4.86654503e-13 * T4 + 6.11645828e+00; } else { - // species 28: CH3OCO - species[28] = +1.30877600e+01 * logT + 4.53544950e-03 * T - - 8.25481820e-07 * T2 + 8.90657590e-11 * T3 - - 3.98942157e-15 * T4 - 3.27914051e+01; + // species 32: OCH2OCHO + species[32] = +1.20233916e+01 * logT + 8.11262659e-03 * T - + 1.45678231e-06 * T2 + 1.55780128e-10 * T3 - + 6.93438812e-15 * T4 - 3.33691809e+01; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + species[33] = +6.08180801e+00 * logT + 1.28768359e-02 * T + + 1.02209709e-06 * T2 - 2.03384974e-09 * T3 + + 4.49551398e-13 * T4 + 2.54054449e+00; + } else { + // species 33: HOCH2OCO + species[33] = +1.13737391e+01 * logT + 8.17663898e-03 * T - + 1.46017011e-06 * T2 + 1.55565205e-10 * T3 - + 6.90692057e-15 * T4 - 2.86035265e+01; } // species with midpoint at T=1686 kelvin @@ -3113,99 +3179,41 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.70501894e-06 * T2 + 2.86857815e-10 * T3 - 1.27204938e-14 * T4 - 1.80226702e+01; } +} - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = +5.19690837e+00 * logT + 1.58839723e-02 * T + - 1.76770274e-07 * T2 - 2.03485641e-09 * T3 + - 4.86654503e-13 * T4 + 6.11645828e+00; - } else { - // species 32: OCH2OCHO - species[32] = +1.20233916e+01 * logT + 8.11262659e-03 * T - - 1.45678231e-06 * T2 + 1.55780128e-10 * T3 - - 6.93438812e-15 * T4 - 3.33691809e+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; - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = +6.08180801e+00 * logT + 1.28768359e-02 * T + - 1.02209709e-06 * T2 - 2.03384974e-09 * T3 + - 4.49551398e-13 * T4 + 2.54054449e+00; - } else { - // species 33: HOCH2OCO - species[33] = +1.13737391e+01 * logT + 8.17663898e-03 * T - - 1.46017011e-06 * T2 + 1.55565205e-10 * T3 - - 6.90692057e-15 * T4 - 2.86035265e+01; - } + // species with no change across T + // species 0: H + species[0] = 0.0; - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +2.21029612e+00 * logT + 3.68877454e-02 * T - - 1.41280778e-05 * T2 + 3.85768443e-09 * T3 - - 4.92826175e-13 * T4 + 1.91463601e+01; + // 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 34: CH3OCH2O2 - species[34] = +1.24249729e+01 * logT + 1.18705986e-02 * T - - 2.03953266e-06 * T2 + 2.11770270e-10 * T3 - - 9.23569667e-15 * T4 - 3.53740145e+01; + // species 26: CH3OCH3 + species[26] = +2.69173263e-02 - 2.77749554e-05 * T + 1.04254524e-08 * T2 - + 1.36682714e-12 * T3; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +2.52895507e+00 * logT + 4.24128290e-02 * T - - 1.86703193e-05 * T2 + 5.55464443e-09 * T3 - - 7.41108280e-13 * T4 + 1.76899251e+01; + // 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 35: CH2OCH2O2H - species[35] = +1.51191783e+01 * logT + 9.23718883e-03 * T - - 1.59563753e-06 * T2 + 1.66371559e-10 * T3 - - 7.27906220e-15 * T4 - 4.85706618e+01; + // species 17: CH2OH + species[17] = +8.86461210e-03 - 8.51614440e-06 * T + 3.02641200e-09 * T2 - + 3.78006244e-13 * T3; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +3.47935703e+00 * logT + 4.02952392e-02 * T - - 1.65054648e-05 * T2 + 4.47867057e-09 * T3 - - 5.46503950e-13 * T4 + 1.52521392e+01; - } else { - // species 36: HO2CH2OCHO - species[36] = +1.64584298e+01 * logT + 8.52683511e-03 * T - - 1.52056750e-06 * T2 + 1.61865636e-10 * T3 - - 7.18290835e-15 * T4 - 5.38924139e+01; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +1.99640551e+00 * logT + 5.83226232e-02 * T - - 2.76629889e-05 * T2 + 8.66035133e-09 * T3 - - 1.19285251e-12 * T4 + 2.44215005e+01; - } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.92038046e+01 * logT + 1.04394841e-02 * T - - 1.80291469e-06 * T2 + 1.87930948e-10 * T3 - - 8.22018035e-15 * T4 - 6.51847273e+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 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: H2 @@ -3354,15 +3362,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.14266940e-13 * T3; } - // 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; + // 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 17: CH2OH - species[17] = +8.86461210e-03 - 8.51614440e-06 * T + 3.02641200e-09 * T2 - - 3.78006244e-13 * T3; + // species 28: CH3OCO + species[28] = +4.53544950e-03 - 3.30192728e-06 * T + 8.01591831e-10 * T2 - + 6.38307452e-14 * T3; } // species with midpoint at T=1376 kelvin @@ -3382,15 +3390,48 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 6.83568796e-14 * T3; } - // 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; + // 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 26: CH3OCH3 - species[26] = +2.69173263e-02 - 2.77749554e-05 * T + 1.04254524e-08 * T2 - - 1.36682714e-12 * T3; + // species 36: HO2CH2OCHO + species[36] = +8.52683511e-03 - 6.08227000e-06 * T + 1.45679072e-09 * T2 - + 1.14926534e-13 * T3; + } + + // 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; + } + + // 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; + } + + // 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 with midpoint at T=1452 kelvin @@ -3404,15 +3445,26 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 8.87114756e-14 * T3; } - // 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; + // 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 28: CH3OCO - species[28] = +4.53544950e-03 - 3.30192728e-06 * T + 8.01591831e-10 * T2 - - 6.38307452e-14 * T3; + // species 32: OCH2OCHO + 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 + 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; } // species with midpoint at T=1686 kelvin @@ -3447,72 +3499,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 - 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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 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; - } } // Returns the mean specific heat at CP (Eq. 33) @@ -3542,12 +3528,39 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.9920634920634921; + + // 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; + } 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 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; + } 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 with midpoint at T=1000 kelvin if (T < 1000) { @@ -3789,19 +3802,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0333044694598015; } - // 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 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; } 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 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 with midpoint at T=1376 kelvin @@ -3829,19 +3842,64 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0217273221075502; } - // 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; - } 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 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; + } 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 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; + } 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 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; + } 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 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; + } 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 with midpoint at T=1452 kelvin @@ -3859,19 +3917,34 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0212616673399528; } - // 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 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; } 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 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 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; + } 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 with midpoint at T=1686 kelvin @@ -3919,96 +3992,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0161113617322936; } - // 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; - } 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 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; - } 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 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; - } 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 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; - } 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 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; - } 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 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; - } 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; - } - cpbs = result * 8.31446261815324e+07; } @@ -4038,12 +4021,39 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.9920634920634921; + result += y[0] * (+1.50000000e+00) * 0.9920634920634921; + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + 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] * + (-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=750 kelvin + if (T < 750) { + // species 17: CH2OH + 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] * + (+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=1000 kelvin if (T < 1000) { @@ -4285,19 +4295,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0333044694598015; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - result += y[17] * - (+3.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - - 4.93793980e-08 * T3 + 2.20272470e-11 * T4) * - 0.0322227234645872; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + 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 17: CH2OH - 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 28: CH3OCO + 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=1376 kelvin @@ -4325,19 +4335,64 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0217273221075502; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - result += y[26] * - (+4.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - - 8.05065318e-08 * T3 + 3.27474018e-11 * T4) * - 0.0217065705789142; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + 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 26: CH3OCH3 - 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 36: HO2CH2OCHO + 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=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + 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] * + (+1.14249729e+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] * + (+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] * + (+1.41191783e+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 37: O2CH2OCH2O2H + 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] * + (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * + 0.0091695168581567; } // species with midpoint at T=1452 kelvin @@ -4355,19 +4410,34 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0212616673399528; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - result += y[28] * - (+2.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + - 4.58537411e-09 * T3 - 3.31795708e-13 * T4) * - 0.0169365219158594; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + 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 28: CH3OCO - 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 32: OCH2OCHO + 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] * + (+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] * + (+1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * + 0.0133256932691923; } // species with midpoint at T=1686 kelvin @@ -4415,96 +4485,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0161113617322936; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - 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] * - (+1.10233916e+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] * - (+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] * - (+1.03737391e+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] * - (+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] * - (+1.14249729e+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] * - (+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] * - (+1.41191783e+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] * - (+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] * - (+1.54584298e+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] * - (+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] * - (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * - 0.0091695168581567; - } - cvbs = result * 8.31446261815324e+07; } @@ -4535,13 +4515,44 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+2.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + + // 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; + } 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; + } + + // 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; + } 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; + } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4829,21 +4840,21 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0333044694598015; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO 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; + 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; } else { - // species 17: CH2OH + // species 28: CH3OCO 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; + 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; } // species with midpoint at T=1376 kelvin @@ -4875,21 +4886,72 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0217273221075502; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO 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; + 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; } else { - // species 26: CH3OCH3 + // species 36: HO2CH2OCHO 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; + 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; + } + + // 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + } 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; } // species with midpoint at T=1452 kelvin @@ -4909,21 +4971,38 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0212616673399528; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO 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; + 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; } else { - // species 28: CH3OCO + // species 32: OCH2OCHO 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; + 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; + } + + // 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; + } 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; } // species with midpoint at T=1686 kelvin @@ -4977,108 +5056,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // 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; - } 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; - } - - // 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; - } 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; - } - - // 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; - } 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; - } - - // 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; - } 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; - } - - // 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; - } 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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -5111,13 +5088,44 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+1.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + + // 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=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=1000 kelvin if (T < 1000) { @@ -5405,21 +5413,21 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0333044694598015; } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO 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; + 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 17: CH2OH + // species 28: CH3OCO 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; + 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=1376 kelvin @@ -5451,21 +5459,72 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0217273221075502; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO 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; + 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 26: CH3OCH3 + // species 36: HO2CH2OCHO 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; + 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=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=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; } // species with midpoint at T=1452 kelvin @@ -5485,21 +5544,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0212616673399528; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO 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; + 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 28: CH3OCO + // species 32: OCH2OCHO 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; + 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=1686 kelvin @@ -5553,108 +5629,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; diff --git a/Support/Mechanism/Models/LuEthylene/mechanism.H b/Support/Mechanism/Models/LuEthylene/mechanism.H index c76e26453..173aa3856 100644 --- a/Support/Mechanism/Models/LuEthylene/mechanism.H +++ b/Support/Mechanism/Models/LuEthylene/mechanism.H @@ -2249,7 +2249,6 @@ 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) { diff --git a/Support/Mechanism/Models/LuEthylene_qss/mechanism.H b/Support/Mechanism/Models/LuEthylene_qss/mechanism.H index 1c9869ab1..c65cb7327 100644 --- a/Support/Mechanism/Models/LuEthylene_qss/mechanism.H +++ b/Support/Mechanism/Models/LuEthylene_qss/mechanism.H @@ -1829,7 +1829,6 @@ 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) { diff --git a/Support/Mechanism/Models/NUIGalway/mechanism.H b/Support/Mechanism/Models/NUIGalway/mechanism.H index 37d3c640a..1433a29c0 100644 --- a/Support/Mechanism/Models/NUIGalway/mechanism.H +++ b/Support/Mechanism/Models/NUIGalway/mechanism.H @@ -957,13 +957,13 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; + // species 115: HE + species[115] = +1.50000000e+00; // species 116: AR - species[116] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[116] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1063,9 +1063,6 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 114: C3H3 species[114] = +3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4; - // species 115: HE - species[115] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 117: N2 species[117] = +2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; @@ -1166,23 +1163,26 @@ cv_R(amrex::Real* species, const amrex::Real T) // species 114: C3H3 species[114] = +7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4; - // species 115: HE - species[115] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 117: N2 species[117] = +1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +3.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + - 6.98296874e-09 * T3 - 9.21269260e-13 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = +5.07634500e-01 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - + 9.66835762e-11 * T3 + 4.89319361e-13 * T4; + // species 55: O2CHO + species[55] = +2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4; } else { - // species 3: CH3COCH2O2H - species[3] = +1.42372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + - 7.87071229e-10 * T3 - 4.60225784e-14 * T4; + // species 26: CH3OCH3 + species[26] = +7.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + + 7.05316507e-10 * T3 - 4.09933283e-14 * T4; + // species 55: O2CHO + species[55] = +6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4; } // species with midpoint at T=1370 kelvin @@ -1196,89 +1196,60 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.13897538e-10 * T3 - 4.16281047e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; - } else { - // species 8: C3H5O - species[8] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4; - // species 16: C3H6OOH1-3 - species[16] = +8.83314650e-01 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + - 1.13214862e-08 * T3 - 1.75323184e-12 * T4; - // species 46: NC3H7O2 - species[46] = +1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + - 8.59450300e-09 * T3 - 1.31240330e-12 * T4; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = +3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4; } else { - // species 10: C2H6 - species[10] = +5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4; - // species 16: C3H6OOH1-3 - species[16] = +1.36881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + - 8.25462711e-10 * T3 - 4.83758952e-14 * T4; - // species 46: NC3H7O2 - species[46] = +1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + - 9.22195396e-10 * T3 - 5.38230675e-14 * T4; + // species 77: C3KET21 + species[77] = +1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = -7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4; - // species 37: CH2OCH2O2H - species[37] = +1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = +1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4; + // species 84: IC3H7 + species[84] = +5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - + 3.25539206e-09 * T3 + 1.25071492e-12 * T4; } else { - // species 11: C2H3CHO - species[11] = +9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4; - // species 37: CH2OCH2O2H - species[37] = +1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4; + // species 22: C2H5CO + species[22] = +8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4; + // species 84: IC3H7 + species[84] = +7.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + + 8.43962002e-10 * T3 - 4.89971658e-14 * T4; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +1.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + - 7.79930860e-09 * T3 - 1.06042562e-12 * T4; - // species 15: C2H3CO - species[15] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - // species 49: O2CH2OCH2O2H - species[49] = +9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = +3.07671630e-01 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + + 6.52150087e-10 * T3 + 4.67751203e-13 * T4; } else { - // species 12: C3H6OOH1-2 - species[12] = +1.14605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + - 8.15818791e-10 * T3 - 4.68723250e-14 * T4; - // species 15: C2H3CO - species[15] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - // species 49: O2CH2OCH2O2H - species[49] = +1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4; + // species 107: CH3COCH3 + species[107] = +8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + + 7.92682855e-10 * T3 - 4.62739645e-14 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = +1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + 2.07478525e-09 * T3 - 1.71343362e-13 * T4; + // species 59: HOCHO + species[59] = +4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4; } else { - // species 13: OH - species[13] = +1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4; + // species 30: CH3OCH2 + species[30] = +7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + 5.99637202e-10 * T3 - 3.50317513e-14 * T4; + // species 59: HOCHO + species[59] = +5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4; } // species with midpoint at T=1378 kelvin @@ -1298,84 +1269,55 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.68624413e-10 * T3 - 1.59595232e-14 * T4; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - // species 34: C3H6OOH2-2 - species[34] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - // species 34: C3H6OOH2-2 - species[34] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4; - // species 84: IC3H7 - species[84] = +5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - - 3.25539206e-09 * T3 + 1.25071492e-12 * T4; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -2.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + + 1.21763736e-08 * T3 - 1.94154303e-12 * T4; + // species 74: C3KET13 + species[74] = +2.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + + 1.09982900e-08 * T3 - 1.75045977e-12 * T4; + // species 85: C3H52-13OOH + species[85] = +3.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + + 1.45851637e-08 * T3 - 2.29820536e-12 * T4; + // species 113: CH3COCH2O2 + species[113] = +4.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + + 3.53735851e-09 * T3 - 4.03922557e-13 * T4; } else { - // species 22: C2H5CO - species[22] = +8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4; - // species 84: IC3H7 - species[84] = +7.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + - 8.43962002e-10 * T3 - 4.89971658e-14 * T4; + // species 62: C3H6O1-2 + species[62] = +1.09825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + + 6.97911182e-10 * T3 - 4.11585127e-14 * T4; + // species 74: C3KET13 + species[74] = +1.48927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + + 7.84992198e-10 * T3 - 4.61488928e-14 * T4; + // species 85: C3H52-13OOH + species[85] = +1.92817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + + 8.35963453e-10 * T3 - 4.93308915e-14 * T4; + // species 113: CH3COCH2O2 + species[113] = +1.17690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + + 7.70448921e-10 * T3 - 4.49110534e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4; - // species 81: C3H51-23OOH - species[81] = +1.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + - 2.28208029e-08 * T3 - 4.02231508e-12 * T4; - // species 88: NC3H7 - species[88] = -5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + - 4.27222899e-09 * T3 - 3.88106071e-13 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; } else { - // species 23: C3H6OOH1-2O2 - species[23] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4; - // species 81: C3H51-23OOH - species[81] = +2.02378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + - 7.86381389e-10 * T3 - 4.63925564e-14 * T4; - // species 88: NC3H7 - species[88] = +7.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + - 8.07099695e-10 * T3 - 4.68244711e-14 * T4; + // species 8: C3H5O + species[8] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +5.07634500e-01 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - - 9.66835762e-11 * T3 + 4.89319361e-13 * T4; - // species 55: O2CHO - species[55] = +2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = +3.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + + 6.98296874e-09 * T3 - 9.21269260e-13 * T4; } else { - // species 26: CH3OCH3 - species[26] = +7.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + - 7.05316507e-10 * T3 - 4.09933283e-14 * T4; - // species 55: O2CHO - species[55] = +6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4; + // species 3: CH3COCH2O2H + species[3] = +1.42372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + + 7.87071229e-10 * T3 - 4.60225784e-14 * T4; } // species with midpoint at T=1382 kelvin @@ -1401,44 +1343,38 @@ cv_R(amrex::Real* species, const amrex::Real T) 6.18947395e-10 * T3 - 3.58215018e-14 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + - 2.07478525e-09 * T3 - 1.71343362e-13 * T4; - // species 59: HOCHO - species[59] = +4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = +2.99702940e-01 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + + 9.19746803e-09 * T3 - 1.41362233e-12 * T4; } else { - // species 30: CH3OCH2 - species[30] = +7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + - 5.99637202e-10 * T3 - 3.50317513e-14 * T4; - // species 59: HOCHO - species[59] = +5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4; + // species 87: C2H5O2H + species[87] = +1.09442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + + 6.96327353e-10 * T3 - 4.08268961e-14 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = +1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + - 1.15730533e-08 * T3 - 1.97130470e-12 * T4; - // species 42: IC3H7O2H - species[42] = -4.80734430e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + - 1.63346713e-08 * T3 - 2.73751233e-12 * T4; - // species 72: C2H5O - species[72] = -5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4; + // species 16: C3H6OOH1-3 + species[16] = +8.83314650e-01 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + + 1.13214862e-08 * T3 - 1.75323184e-12 * T4; + // species 46: NC3H7O2 + species[46] = +1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + 8.59450300e-09 * T3 - 1.31240330e-12 * T4; } else { - // species 33: CH3OCH2O2 - species[33] = +1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + - 6.35310809e-10 * T3 - 3.69427867e-14 * T4; - // species 42: IC3H7O2H - species[42] = +1.47046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + - 9.06453070e-10 * T3 - 5.30084111e-14 * T4; - // species 72: C2H5O - species[72] = +6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4; + // species 10: C2H6 + species[10] = +5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4; + // species 16: C3H6OOH1-3 + species[16] = +1.36881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + + 8.25462711e-10 * T3 - 4.83758952e-14 * T4; + // species 46: NC3H7O2 + species[46] = +1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + 9.22195396e-10 * T3 - 5.38230675e-14 * T4; } // species with midpoint at T=1385 kelvin @@ -1458,38 +1394,50 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.13891337e-10 * T3 - 2.39007330e-14 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +1.98557610e-01 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + - 1.49318970e-08 * T3 - 2.46057445e-12 * T4; - // species 79: SC2H4OH - species[79] = +9.14964770e-01 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + - 6.12282361e-09 * T3 - 1.00784363e-12 * T4; - // species 83: O2C2H4OH - species[83] = +3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + - 5.17033408e-09 * T3 - 7.31610168e-13 * T4; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4; + // species 81: C3H51-23OOH + species[81] = +1.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + + 2.28208029e-08 * T3 - 4.02231508e-12 * T4; + // species 88: NC3H7 + species[88] = -5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + + 4.27222899e-09 * T3 - 3.88106071e-13 * T4; } else { - // species 41: CH3OCH2O2H - species[41] = +1.39370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + - 6.45422590e-10 * T3 - 3.76427939e-14 * T4; - // species 79: SC2H4OH - species[79] = +6.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + - 5.68601361e-10 * T3 - 3.28288951e-14 * T4; - // species 83: O2C2H4OH - species[83] = +9.74326590e+00 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + - 6.88548738e-10 * T3 - 3.98230113e-14 * T4; + // species 23: C3H6OOH1-2O2 + species[23] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4; + // species 81: C3H51-23OOH + species[81] = +2.02378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + + 7.86381389e-10 * T3 - 4.63925564e-14 * T4; + // species 88: NC3H7 + species[88] = +7.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + + 8.07099695e-10 * T3 - 4.68244711e-14 * T4; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = +2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4; + // species 80: C3H8 + species[80] = -1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + + 4.95900425e-09 * T3 - 4.55919788e-13 * T4; } else { - // species 45: CH3OCH2O - species[45] = +7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + - 7.77766193e-10 * T3 - 4.62633624e-14 * T4; + // species 53: HO2CH2OCHO + species[53] = +1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4; + // species 80: C3H8 + species[80] = +8.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + + 9.18549779e-10 * T3 - 5.32650089e-14 * T4; } // species with midpoint at T=1388 kelvin @@ -1515,21 +1463,27 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.21254402e-10 * T3 - 4.17370126e-14 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4; - // species 80: C3H8 - species[80] = -1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + - 4.95900425e-09 * T3 - 4.55919788e-13 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = +1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + 1.15730533e-08 * T3 - 1.97130470e-12 * T4; + // species 42: IC3H7O2H + species[42] = -4.80734430e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + + 1.63346713e-08 * T3 - 2.73751233e-12 * T4; + // species 72: C2H5O + species[72] = -5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4; } else { - // species 53: HO2CH2OCHO - species[53] = +1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4; - // species 80: C3H8 - species[80] = +8.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + - 9.18549779e-10 * T3 - 5.32650089e-14 * T4; + // species 33: CH3OCH2O2 + species[33] = +1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + 6.35310809e-10 * T3 - 3.69427867e-14 * T4; + // species 42: IC3H7O2H + species[42] = +1.47046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + + 9.06453070e-10 * T3 - 5.30084111e-14 * T4; + // species 72: C2H5O + species[72] = +6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + 5.94414105e-10 * T3 - 3.43894538e-14 * T4; } // species with midpoint at T=1390 kelvin @@ -1590,15 +1544,55 @@ cv_R(amrex::Real* species, const amrex::Real T) 6.25205246e-10 * T3 - 3.63784362e-14 * T4; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = +1.98557610e-01 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + + 1.49318970e-08 * T3 - 2.46057445e-12 * T4; + // species 79: SC2H4OH + species[79] = +9.14964770e-01 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + + 6.12282361e-09 * T3 - 1.00784363e-12 * T4; + // species 83: O2C2H4OH + species[83] = +3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + + 5.17033408e-09 * T3 - 7.31610168e-13 * T4; } else { - // species 57: OCH2OCHO - species[57] = +1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + - 4.67340384e-10 * T3 - 2.77375525e-14 * T4; + // species 41: CH3OCH2O2H + species[41] = +1.39370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + + 6.45422590e-10 * T3 - 3.76427939e-14 * T4; + // species 79: SC2H4OH + species[79] = +6.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + + 5.68601361e-10 * T3 - 3.28288951e-14 * T4; + // species 83: O2C2H4OH + species[83] = +9.74326590e+00 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + + 6.88548738e-10 * T3 - 3.98230113e-14 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = -7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4; + // species 37: CH2OCH2O2H + species[37] = +1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4; + } else { + // species 11: C2H3CHO + species[11] = +9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4; + // species 37: CH2OCH2O2H + species[37] = +1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = +1.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + + 1.14715600e-08 * T3 - 1.85170511e-12 * T4; + } else { + // species 101: AC3H5OOH + species[101] = +1.26837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + + 7.19988958e-10 * T3 - 4.19109988e-14 * T4; } // species with midpoint at T=1395 kelvin @@ -1618,99 +1612,101 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.41927196e-10 * T3 - 2.56373394e-14 * T4; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - - 6.10154921e-09 * T3 + 1.79820559e-12 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + species[93] = +2.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + + 1.26409287e-08 * T3 - 2.12751901e-12 * T4; + // species 96: C3H5-A + species[96] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species 105: C2H3OOH + species[105] = -7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + + 2.37161965e-08 * T3 - 4.71151482e-12 * T4; } else { - // species 61: HOCH2OCO - species[61] = +1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + - 4.66695616e-10 * T3 - 2.76276823e-14 * T4; + // species 93: HOC3H6O2 + species[93] = +1.32691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + + 9.00994191e-10 * T3 - 5.20716210e-14 * T4; + // species 96: C3H5-A + species[96] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + // species 105: C2H3OOH + species[105] = +1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + + 4.10374249e-10 * T3 - 2.39697182e-14 * T4; } - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -2.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + - 1.21763736e-08 * T3 - 1.94154303e-12 * T4; - // species 74: C3KET13 - species[74] = +2.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + - 1.09982900e-08 * T3 - 1.75045977e-12 * T4; - // species 85: C3H52-13OOH - species[85] = +3.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + - 1.45851637e-08 * T3 - 2.29820536e-12 * T4; - // species 113: CH3COCH2O2 - species[113] = +4.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + - 3.53735851e-09 * T3 - 4.03922557e-13 * T4; - } else { - // species 62: C3H6O1-2 - species[62] = +1.09825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + - 6.97911182e-10 * T3 - 4.11585127e-14 * T4; - // species 74: C3KET13 - species[74] = +1.48927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + - 7.84992198e-10 * T3 - 4.61488928e-14 * T4; - // species 85: C3H52-13OOH - species[85] = +1.92817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + - 8.35963453e-10 * T3 - 4.93308915e-14 * T4; - // species 113: CH3COCH2O2 - species[113] = +1.17690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + - 7.70448921e-10 * T3 - 4.49110534e-14 * T4; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4; - } else { - // species 63: OCHO - species[63] = +5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4; - } - - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -2.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + + 6.67472575e-09 * T3 - 9.02139342e-13 * T4; } else { - // species 65: CH3OCHO - species[65] = +7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + - 7.02533059e-10 * T3 - 4.24333552e-14 * T4; + // species 99: C2H4O1-2 + species[99] = +5.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + + 5.36571216e-10 * T3 - 3.11563543e-14 * T4; } - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -3.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + - 6.62981208e-09 * T3 - 5.31193325e-13 * T4; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + species[97] = +4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + 1.20499164e-08 * T3 - 2.18365931e-12 * T4; + // species 108: C3H4-P + species[108] = +2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + 3.96961900e-09 * T3 + 1.38821700e-12 * T4; + // species 111: C3H4-A + species[111] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; } else { - // species 66: C3H6O1-3 - species[66] = +9.23639530e+00 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + - 9.32463455e-10 * T3 - 5.66102441e-14 * T4; + // species 97: CH3CHCO + species[97] = +9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + 5.05231706e-10 * T3 - 2.92593257e-14 * T4; + // species 108: C3H4-P + species[108] = +8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + 2.99219100e-10 * T3 + 5.10787800e-14 * T4; + // species 111: C3H4-A + species[111] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; } - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +8.57166930e-01 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + - 1.11694484e-08 * T3 - 1.81284103e-12 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = +1.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + + 7.79930860e-09 * T3 - 1.06042562e-12 * T4; + // species 15: C2H3CO + species[15] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + // species 49: O2CH2OCH2O2H + species[49] = +9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4; } else { - // species 67: HOCH2O2H - species[67] = +1.06303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + - 3.65772791e-10 * T3 - 2.10199524e-14 * T4; + // species 12: C3H6OOH1-2 + species[12] = +1.14605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + + 8.15818791e-10 * T3 - 4.68723250e-14 * T4; + // species 15: C2H3CO + species[15] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + // species 49: O2CH2OCH2O2H + species[49] = +1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +3.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - - 4.56430814e-09 * T3 + 1.46909632e-12 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; + // species 34: C3H6OOH2-2 + species[34] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; } else { - // species 69: CH3OCO - species[69] = +8.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + - 4.25031143e-10 * T3 - 2.51824924e-14 * T4; + // species 20: C3H6OOH2-1 + species[20] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; + // species 34: C3H6OOH2-2 + species[34] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; } // species with midpoint at T=1412 kelvin @@ -1724,15 +1720,15 @@ cv_R(amrex::Real* species, const amrex::Real T) 3.60083481e-10 * T3 - 2.05750228e-14 * T4; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +2.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + - 1.70721984e-09 * T3 + 8.54934709e-15 * T4; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +2.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + + 6.70875659e-09 * T3 - 9.95440617e-13 * T4; } else { - // species 73: CH2OCHO - species[73] = +7.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + - 5.26923491e-10 * T3 - 3.16806839e-14 * T4; + // species 95: C2H4O2H + species[95] = +9.41411610e+00 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + + 5.15328200e-10 * T3 - 2.93443242e-14 * T4; } // species with midpoint at T=1420 kelvin @@ -1746,15 +1742,15 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.81968625e-10 * T3 - 1.63584348e-14 * T4; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = +8.57166930e-01 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + + 1.11694484e-08 * T3 - 1.81284103e-12 * T4; } else { - // species 77: C3KET21 - species[77] = +1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + // species 67: HOCH2O2H + species[67] = +1.06303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + + 3.65772791e-10 * T3 - 2.10199524e-14 * T4; } // species with midpoint at T=1452 kelvin @@ -1768,15 +1764,48 @@ cv_R(amrex::Real* species, const amrex::Real T) 3.84879712e-10 * T3 - 2.21778689e-14 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +2.99702940e-01 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + - 9.19746803e-09 * T3 - 1.41362233e-12 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = +4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + 6.10456923e-09 * T3 + 1.94661801e-12 * T4; } else { - // species 87: C2H5O2H - species[87] = +1.09442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + - 6.96327353e-10 * T3 - 4.08268961e-14 * T4; + // species 57: OCH2OCHO + species[57] = +1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + species[103] = -2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4; + } else { + // species 103: C2H3O1-2 + species[103] = +5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = +3.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - + 4.56430814e-09 * T3 + 1.46909632e-12 * T4; + } else { + // species 69: CH3OCO + species[69] = +8.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + + 4.25031143e-10 * T3 - 2.51824924e-14 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = +5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + 6.10154921e-09 * T3 + 1.79820559e-12 * T4; + } else { + // species 61: HOCH2OCO + species[61] = +1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4; } // species with midpoint at T=1674 kelvin @@ -1790,105 +1819,70 @@ cv_R(amrex::Real* species, const amrex::Real T) 9.00584362e-10 * T3 - 5.26566836e-14 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +2.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + - 1.26409287e-08 * T3 - 2.12751901e-12 * T4; - // species 96: C3H5-A - species[96] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - // species 105: C2H3OOH - species[105] = -7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + - 2.37161965e-08 * T3 - 4.71151482e-12 * T4; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = +2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + 7.28186203e-10 * T3 + 5.62130216e-13 * T4; } else { - // species 93: HOC3H6O2 - species[93] = +1.32691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + - 9.00994191e-10 * T3 - 5.20716210e-14 * T4; - // species 96: C3H5-A - species[96] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - // species 105: C2H3OOH - species[105] = +1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + - 4.10374249e-10 * T3 - 2.39697182e-14 * T4; + // species 65: CH3OCHO + species[65] = +7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + 7.02533059e-10 * T3 - 4.24333552e-14 * T4; } - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +2.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + - 6.70875659e-09 * T3 - 9.95440617e-13 * T4; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = +3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4; } else { - // species 95: C2H4O2H - species[95] = +9.41411610e+00 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + - 5.15328200e-10 * T3 - 2.93443242e-14 * T4; + // species 63: OCHO + species[63] = +5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + - 1.20499164e-08 * T3 - 2.18365931e-12 * T4; - // species 108: C3H4-P - species[108] = +2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - - 3.96961900e-09 * T3 + 1.38821700e-12 * T4; - // species 111: C3H4-A - species[111] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; - } else { - // species 97: CH3CHCO - species[97] = +9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + - 5.05231706e-10 * T3 - 2.92593257e-14 * T4; - // species 108: C3H4-P - species[108] = +8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - - 2.99219100e-10 * T3 + 5.10787800e-14 * T4; - // species 111: C3H4-A - species[111] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; - } - - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -2.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + - 6.67472575e-09 * T3 - 9.02139342e-13 * T4; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4; } else { - // species 99: C2H4O1-2 - species[99] = +5.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + - 5.36571216e-10 * T3 - 3.11563543e-14 * T4; + // species 13: OH + species[13] = +1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +1.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + - 1.14715600e-08 * T3 - 1.85170511e-12 * T4; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = +2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + 2.41484158e-10 * T3 + 4.51914496e-13 * T4; } else { - // species 101: AC3H5OOH - species[101] = +1.26837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + - 7.19988958e-10 * T3 - 4.19109988e-14 * T4; + // species 45: CH3OCH2O + species[45] = +7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + 7.77766193e-10 * T3 - 4.62633624e-14 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = -2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4; + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = +2.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + + 1.70721984e-09 * T3 + 8.54934709e-15 * T4; } else { - // species 103: C2H3O1-2 - species[103] = +5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4; + // species 73: CH2OCHO + species[73] = +7.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + + 5.26923491e-10 * T3 - 3.16806839e-14 * T4; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +3.07671630e-01 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + - 6.52150087e-10 * T3 + 4.67751203e-13 * T4; + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -3.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + + 6.62981208e-09 * T3 - 5.31193325e-13 * T4; } else { - // species 107: CH3COCH3 - species[107] = +8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + - 7.92682855e-10 * T3 - 4.62739645e-14 * T4; + // species 66: C3H6O1-3 + species[66] = +9.23639530e+00 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + + 9.32463455e-10 * T3 - 5.66102441e-14 * T4; } } @@ -1900,13 +1894,13 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; + // species 115: HE + species[115] = +2.50000000e+00; // species 116: AR - species[116] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[116] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2006,9 +2000,6 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 114: C3H3 species[114] = +4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4; - // species 115: HE - species[115] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 117: N2 species[117] = +3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; @@ -2109,23 +2100,26 @@ cp_R(amrex::Real* species, const amrex::Real T) // species 114: C3H3 species[114] = +8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4; - // species 115: HE - species[115] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 117: N2 species[117] = +2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +4.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + - 6.98296874e-09 * T3 - 9.21269260e-13 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = +1.50763450e+00 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - + 9.66835762e-11 * T3 + 4.89319361e-13 * T4; + // species 55: O2CHO + species[55] = +3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4; } else { - // species 3: CH3COCH2O2H - species[3] = +1.52372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + - 7.87071229e-10 * T3 - 4.60225784e-14 * T4; + // species 26: CH3OCH3 + species[26] = +8.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + + 7.05316507e-10 * T3 - 4.09933283e-14 * T4; + // species 55: O2CHO + species[55] = +7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4; } // species with midpoint at T=1370 kelvin @@ -2139,6 +2133,108 @@ cp_R(amrex::Real* species, const amrex::Real T) 7.13897538e-10 * T3 - 4.16281047e-14 * T4; } + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = +4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + } else { + // species 77: C3KET21 + species[77] = +1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = +2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4; + // species 84: IC3H7 + species[84] = +1.56896579e+00 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - + 3.25539206e-09 * T3 + 1.25071492e-12 * T4; + } else { + // species 22: C2H5CO + species[22] = +9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4; + // species 84: IC3H7 + species[84] = +8.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + + 8.43962002e-10 * T3 - 4.89971658e-14 * T4; + } + + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = +1.30767163e+00 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + + 6.52150087e-10 * T3 + 4.67751203e-13 * T4; + } else { + // species 107: CH3COCH3 + species[107] = +9.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + + 7.92682855e-10 * T3 - 4.62739645e-14 * T4; + } + + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = +2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + 2.07478525e-09 * T3 - 1.71343362e-13 * T4; + // species 59: HOCHO + species[59] = +1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4; + } else { + // species 30: CH3OCH2 + species[30] = +8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + 5.99637202e-10 * T3 - 3.50317513e-14 * T4; + // species 59: HOCHO + species[59] = +6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 19: C2H5CHO + species[19] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4; + // species 51: HO2CHO + species[51] = +2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + + 6.25612194e-09 * T3 - 9.11645843e-13 * T4; + } else { + // species 19: C2H5CHO + species[19] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4; + // species 51: HO2CHO + species[51] = +9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + + 2.68624413e-10 * T3 - 1.59595232e-14 * T4; + } + + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -1.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + + 1.21763736e-08 * T3 - 1.94154303e-12 * T4; + // species 74: C3KET13 + species[74] = +3.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + + 1.09982900e-08 * T3 - 1.75045977e-12 * T4; + // species 85: C3H52-13OOH + species[85] = +4.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + + 1.45851637e-08 * T3 - 2.29820536e-12 * T4; + // species 113: CH3COCH2O2 + species[113] = +5.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + + 3.53735851e-09 * T3 - 4.03922557e-13 * T4; + } else { + // species 62: C3H6O1-2 + species[62] = +1.19825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + + 6.97911182e-10 * T3 - 4.11585127e-14 * T4; + // species 74: C3KET13 + species[74] = +1.58927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + + 7.84992198e-10 * T3 - 4.61488928e-14 * T4; + // species 85: C3H52-13OOH + species[85] = +2.02817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + + 8.35963453e-10 * T3 - 4.93308915e-14 * T4; + // species 113: CH3COCH2O2 + species[113] = +1.27690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + + 7.70448921e-10 * T3 - 4.49110534e-14 * T4; + } + // species with midpoint at T=1380 kelvin if (T < 1380) { // species 8: C3H5O @@ -2150,6 +2246,51 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = +4.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + + 6.98296874e-09 * T3 - 9.21269260e-13 * T4; + } else { + // species 3: CH3COCH2O2H + species[3] = +1.52372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + + 7.87071229e-10 * T3 - 4.60225784e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 27: C3H6OOH1-3O2 + species[27] = +3.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + + 1.67542220e-08 * T3 - 2.89288326e-12 * T4; + // species 91: C2H5O2 + species[91] = +2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + 5.87951878e-09 * T3 - 9.20899069e-13 * T4; + // species 104: C3H5-T + species[104] = +2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + 4.76906187e-10 * T3 + 2.70398536e-13 * T4; + } else { + // species 27: C3H6OOH1-3O2 + species[27] = +1.85916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + + 9.19396939e-10 * T3 - 5.40320702e-14 * T4; + // species 91: C2H5O2 + species[91] = +9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + 6.77583033e-10 * T3 - 3.95784568e-14 * T4; + // species 104: C3H5-T + species[104] = +7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + 6.18947395e-10 * T3 - 3.58215018e-14 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = +1.29970294e+00 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + + 9.19746803e-09 * T3 - 1.41362233e-12 * T4; + } else { + // species 87: C2H5O2H + species[87] = +1.19442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + + 6.96327353e-10 * T3 - 4.08268961e-14 * T4; + } + // species with midpoint at T=1384 kelvin if (T < 1384) { // species 10: C2H6 @@ -2173,106 +2314,21 @@ cp_R(amrex::Real* species, const amrex::Real T) 9.22195396e-10 * T3 - 5.38230675e-14 * T4; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = +2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4; - // species 37: CH2OCH2O2H - species[37] = +2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4; - } else { - // species 11: C2H3CHO - species[11] = +1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4; - // species 37: CH2OCH2O2H - species[37] = +1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +2.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + - 7.79930860e-09 * T3 - 1.06042562e-12 * T4; - // species 15: C2H3CO - species[15] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - // species 49: O2CH2OCH2O2H - species[49] = +1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4; - } else { - // species 12: C3H6OOH1-2 - species[12] = +1.24605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + - 8.15818791e-10 * T3 - 4.68723250e-14 * T4; - // species 15: C2H3CO - species[15] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - // species 49: O2CH2OCH2O2H - species[49] = +1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4; - } - - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4; - } else { - // species 13: OH - species[13] = +2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 19: C2H5CHO - species[19] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4; - // species 51: HO2CHO - species[51] = +2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + - 6.25612194e-09 * T3 - 9.11645843e-13 * T4; - } else { - // species 19: C2H5CHO - species[19] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4; - // species 51: HO2CHO - species[51] = +9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + - 2.68624413e-10 * T3 - 1.59595232e-14 * T4; - } - - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - // species 34: C3H6OOH2-2 - species[34] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - // species 34: C3H6OOH2-2 - species[34] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4; - // species 84: IC3H7 - species[84] = +1.56896579e+00 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - - 3.25539206e-09 * T3 + 1.25071492e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: NC3H7O2H + species[38] = +1.13366696e+00 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + + 1.19308278e-08 * T3 - 1.80905372e-12 * T4; + // species 98: CH3O2 + species[98] = +4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4; } else { - // species 22: C2H5CO - species[22] = +9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4; - // species 84: IC3H7 - species[84] = +8.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + - 8.43962002e-10 * T3 - 4.89971658e-14 * T4; + // species 38: NC3H7O2H + species[38] = +1.50895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + + 9.40964412e-10 * T3 - 5.50728381e-14 * T4; + // species 98: CH3O2 + species[98] = +5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4; } // species with midpoint at T=1386 kelvin @@ -2304,61 +2360,44 @@ cp_R(amrex::Real* species, const amrex::Real T) 8.07099695e-10 * T3 - 4.68244711e-14 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +1.50763450e+00 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - - 9.66835762e-11 * T3 + 4.89319361e-13 * T4; - // species 55: O2CHO - species[55] = +3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4; - } else { - // species 26: CH3OCH3 - species[26] = +8.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + - 7.05316507e-10 * T3 - 4.09933283e-14 * T4; - // species 55: O2CHO - species[55] = +7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 27: C3H6OOH1-3O2 - species[27] = +3.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + - 1.67542220e-08 * T3 - 2.89288326e-12 * T4; - // species 91: C2H5O2 - species[91] = +2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + - 5.87951878e-09 * T3 - 9.20899069e-13 * T4; - // species 104: C3H5-T - species[104] = +2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + - 4.76906187e-10 * T3 + 2.70398536e-13 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = +3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4; + // species 80: C3H8 + species[80] = -2.93546760e-01 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + + 4.95900425e-09 * T3 - 4.55919788e-13 * T4; } else { - // species 27: C3H6OOH1-3O2 - species[27] = +1.85916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + - 9.19396939e-10 * T3 - 5.40320702e-14 * T4; - // species 91: C2H5O2 - species[91] = +9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + - 6.77583033e-10 * T3 - 3.95784568e-14 * T4; - // species 104: C3H5-T - species[104] = +7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + - 6.18947395e-10 * T3 - 3.58215018e-14 * T4; + // species 53: HO2CH2OCHO + species[53] = +1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4; + // species 80: C3H8 + species[80] = +9.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + + 9.18549779e-10 * T3 - 5.32650089e-14 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + - 2.07478525e-09 * T3 - 1.71343362e-13 * T4; - // species 59: HOCHO - species[59] = +1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 50: IC3H7O2 + species[50] = +1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + 1.29687136e-08 * T3 - 2.23370569e-12 * T4; + // species 70: C3KET12 + species[70] = +1.10507238e+00 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + + 1.81618292e-08 * T3 - 3.10535568e-12 * T4; + // species 92: C3H6 + species[92] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4; } else { - // species 30: CH3OCH2 - species[30] = +8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + - 5.99637202e-10 * T3 - 3.50317513e-14 * T4; - // species 59: HOCHO - species[59] = +6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4; + // species 50: IC3H7O2 + species[50] = +1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + 8.87336340e-10 * T3 - 5.17361535e-14 * T4; + // species 70: C3KET12 + species[70] = +1.70756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + + 7.31991329e-10 * T3 - 4.30788679e-14 * T4; + // species 92: C3H6 + species[92] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4; } // species with midpoint at T=1389 kelvin @@ -2384,137 +2423,46 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.94414105e-10 * T3 - 3.43894538e-14 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: NC3H7O2H - species[38] = +1.13366696e+00 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + - 1.19308278e-08 * T3 - 1.80905372e-12 * T4; - // species 98: CH3O2 - species[98] = +4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 54: NC3H7O + species[54] = +2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + + 8.07083573e-09 * T3 - 1.07998290e-12 * T4; + // species 94: CH3O2H + species[94] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species 100: C3H5-S + species[100] = +1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + 4.74345565e-09 * T3 - 6.24666084e-13 * T4; } else { - // species 38: NC3H7O2H - species[38] = +1.50895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + - 9.40964412e-10 * T3 - 5.50728381e-14 * T4; - // species 98: CH3O2 - species[98] = +5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4; + // species 54: NC3H7O + species[54] = +1.10130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + + 8.34264825e-10 * T3 - 4.83147349e-14 * T4; + // species 94: CH3O2H + species[94] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 100: C3H5-S + species[100] = +7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + 5.93982677e-10 * T3 - 3.43567175e-14 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +1.19855761e+00 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + - 1.49318970e-08 * T3 - 2.46057445e-12 * T4; - // species 79: SC2H4OH - species[79] = +1.91496477e+00 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + - 6.12282361e-09 * T3 - 1.00784363e-12 * T4; - // species 83: O2C2H4OH - species[83] = +4.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + - 5.17033408e-09 * T3 - 7.31610168e-13 * T4; - } else { - // species 41: CH3OCH2O2H - species[41] = +1.49370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + - 6.45422590e-10 * T3 - 3.76427939e-14 * T4; - // species 79: SC2H4OH - species[79] = +7.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + - 5.68601361e-10 * T3 - 3.28288951e-14 * T4; - // species 83: O2C2H4OH - species[83] = +1.07432659e+01 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + - 6.88548738e-10 * T3 - 3.98230113e-14 * T4; - } - - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4; - } else { - // species 45: CH3OCH2O - species[45] = +8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + - 7.77766193e-10 * T3 - 4.62633624e-14 * T4; - } - - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 50: IC3H7O2 - species[50] = +1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + - 1.29687136e-08 * T3 - 2.23370569e-12 * T4; - // species 70: C3KET12 - species[70] = +1.10507238e+00 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + - 1.81618292e-08 * T3 - 3.10535568e-12 * T4; - // species 92: C3H6 - species[92] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4; - } else { - // species 50: IC3H7O2 - species[50] = +1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + - 8.87336340e-10 * T3 - 5.17361535e-14 * T4; - // species 70: C3KET12 - species[70] = +1.70756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + - 7.31991329e-10 * T3 - 4.30788679e-14 * T4; - // species 92: C3H6 - species[92] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4; - // species 80: C3H8 - species[80] = -2.93546760e-01 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + - 4.95900425e-09 * T3 - 4.55919788e-13 * T4; - } else { - // species 53: HO2CH2OCHO - species[53] = +1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4; - // species 80: C3H8 - species[80] = +9.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + - 9.18549779e-10 * T3 - 5.32650089e-14 * T4; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 54: NC3H7O - species[54] = +2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + - 8.07083573e-09 * T3 - 1.07998290e-12 * T4; - // species 94: CH3O2H - species[94] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; - // species 100: C3H5-S - species[100] = +1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + - 4.74345565e-09 * T3 - 6.24666084e-13 * T4; - } else { - // species 54: NC3H7O - species[54] = +1.10130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + - 8.34264825e-10 * T3 - 4.83147349e-14 * T4; - // species 94: CH3O2H - species[94] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; - // species 100: C3H5-S - species[100] = +7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + - 5.93982677e-10 * T3 - 3.43567175e-14 * T4; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 56: CH3CO3H - species[56] = +2.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + - 9.67583587e-09 * T3 - 1.49266157e-12 * T4; - // species 60: CH3CO3 - species[60] = +3.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + - 8.50541104e-09 * T3 - 1.43846110e-12 * T4; - // species 68: C2H5OH - species[68] = +4.23149045e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + - 5.33639892e-09 * T3 - 6.74917252e-13 * T4; - // species 76: PC2H4OH - species[76] = +1.17714711e+00 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + - 4.79006785e-09 * T3 - 6.40994211e-13 * T4; - // species 110: CH3COCH2 - species[110] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 56: CH3CO3H + species[56] = +2.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + + 9.67583587e-09 * T3 - 1.49266157e-12 * T4; + // species 60: CH3CO3 + species[60] = +3.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + + 8.50541104e-09 * T3 - 1.43846110e-12 * T4; + // species 68: C2H5OH + species[68] = +4.23149045e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + + 5.33639892e-09 * T3 - 6.74917252e-13 * T4; + // species 76: PC2H4OH + species[76] = +1.17714711e+00 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + + 4.79006785e-09 * T3 - 6.40994211e-13 * T4; + // species 110: CH3COCH2 + species[110] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4; } else { // species 56: CH3CO3H species[56] = +1.25060485e+01 + 9.47789695e-03 * T - 3.30402246e-06 * T2 + @@ -2533,15 +2481,55 @@ cp_R(amrex::Real* species, const amrex::Real T) 6.25205246e-10 * T3 - 3.63784362e-14 * T4; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = +1.19855761e+00 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + + 1.49318970e-08 * T3 - 2.46057445e-12 * T4; + // species 79: SC2H4OH + species[79] = +1.91496477e+00 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + + 6.12282361e-09 * T3 - 1.00784363e-12 * T4; + // species 83: O2C2H4OH + species[83] = +4.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + + 5.17033408e-09 * T3 - 7.31610168e-13 * T4; } else { - // species 57: OCH2OCHO - species[57] = +1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + - 4.67340384e-10 * T3 - 2.77375525e-14 * T4; + // species 41: CH3OCH2O2H + species[41] = +1.49370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + + 6.45422590e-10 * T3 - 3.76427939e-14 * T4; + // species 79: SC2H4OH + species[79] = +7.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + + 5.68601361e-10 * T3 - 3.28288951e-14 * T4; + // species 83: O2C2H4OH + species[83] = +1.07432659e+01 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + + 6.88548738e-10 * T3 - 3.98230113e-14 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = +2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4; + // species 37: CH2OCH2O2H + species[37] = +2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4; + } else { + // species 11: C2H3CHO + species[11] = +1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4; + // species 37: CH2OCH2O2H + species[37] = +1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = +2.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + + 1.14715600e-08 * T3 - 1.85170511e-12 * T4; + } else { + // species 101: AC3H5OOH + species[101] = +1.36837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + + 7.19988958e-10 * T3 - 4.19109988e-14 * T4; } // species with midpoint at T=1395 kelvin @@ -2561,99 +2549,101 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.41927196e-10 * T3 - 2.56373394e-14 * T4; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - - 6.10154921e-09 * T3 + 1.79820559e-12 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + species[93] = +3.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + + 1.26409287e-08 * T3 - 2.12751901e-12 * T4; + // species 96: C3H5-A + species[96] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species 105: C2H3OOH + species[105] = +2.14763346e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + + 2.37161965e-08 * T3 - 4.71151482e-12 * T4; } else { - // species 61: HOCH2OCO - species[61] = +1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + - 4.66695616e-10 * T3 - 2.76276823e-14 * T4; + // species 93: HOC3H6O2 + species[93] = +1.42691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + + 9.00994191e-10 * T3 - 5.20716210e-14 * T4; + // species 96: C3H5-A + species[96] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + // species 105: C2H3OOH + species[105] = +1.21879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + + 4.10374249e-10 * T3 - 2.39697182e-14 * T4; } - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -1.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + - 1.21763736e-08 * T3 - 1.94154303e-12 * T4; - // species 74: C3KET13 - species[74] = +3.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + - 1.09982900e-08 * T3 - 1.75045977e-12 * T4; - // species 85: C3H52-13OOH - species[85] = +4.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + - 1.45851637e-08 * T3 - 2.29820536e-12 * T4; - // species 113: CH3COCH2O2 - species[113] = +5.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + - 3.53735851e-09 * T3 - 4.03922557e-13 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -1.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + + 6.67472575e-09 * T3 - 9.02139342e-13 * T4; } else { - // species 62: C3H6O1-2 - species[62] = +1.19825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + - 6.97911182e-10 * T3 - 4.11585127e-14 * T4; - // species 74: C3KET13 - species[74] = +1.58927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + - 7.84992198e-10 * T3 - 4.61488928e-14 * T4; - // species 85: C3H52-13OOH - species[85] = +2.02817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + - 8.35963453e-10 * T3 - 4.93308915e-14 * T4; - // species 113: CH3COCH2O2 - species[113] = +1.27690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + - 7.70448921e-10 * T3 - 4.49110534e-14 * T4; + // species 99: C2H4O1-2 + species[99] = +6.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + + 5.36571216e-10 * T3 - 3.11563543e-14 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + species[97] = +1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + 1.20499164e-08 * T3 - 2.18365931e-12 * T4; + // species 108: C3H4-P + species[108] = +3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + 3.96961900e-09 * T3 + 1.38821700e-12 * T4; + // species 111: C3H4-A + species[111] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; } else { - // species 63: OCHO - species[63] = +6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4; + // species 97: CH3CHCO + species[97] = +1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + 5.05231706e-10 * T3 - 2.92593257e-14 * T4; + // species 108: C3H4-P + species[108] = +9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + 2.99219100e-10 * T3 + 5.10787800e-14 * T4; + // species 111: C3H4-A + species[111] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4; - } else { - // species 65: CH3OCHO - species[65] = +8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + - 7.02533059e-10 * T3 - 4.24333552e-14 * T4; - } - - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -2.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + - 6.62981208e-09 * T3 - 5.31193325e-13 * T4; - } else { - // species 66: C3H6O1-3 - species[66] = +1.02363953e+01 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + - 9.32463455e-10 * T3 - 5.66102441e-14 * T4; - } - - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +1.85716693e+00 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + - 1.11694484e-08 * T3 - 1.81284103e-12 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = +2.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + + 7.79930860e-09 * T3 - 1.06042562e-12 * T4; + // species 15: C2H3CO + species[15] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + // species 49: O2CH2OCH2O2H + species[49] = +1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4; } else { - // species 67: HOCH2O2H - species[67] = +1.16303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + - 3.65772791e-10 * T3 - 2.10199524e-14 * T4; + // species 12: C3H6OOH1-2 + species[12] = +1.24605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + + 8.15818791e-10 * T3 - 4.68723250e-14 * T4; + // species 15: C2H3CO + species[15] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + // species 49: O2CH2OCH2O2H + species[49] = +1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +4.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - - 4.56430814e-09 * T3 + 1.46909632e-12 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; + // species 34: C3H6OOH2-2 + species[34] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; } else { - // species 69: CH3OCO - species[69] = +9.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + - 4.25031143e-10 * T3 - 2.51824924e-14 * T4; + // species 20: C3H6OOH2-1 + species[20] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; + // species 34: C3H6OOH2-2 + species[34] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; } // species with midpoint at T=1412 kelvin @@ -2667,15 +2657,15 @@ cp_R(amrex::Real* species, const amrex::Real T) 3.60083481e-10 * T3 - 2.05750228e-14 * T4; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +3.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + - 1.70721984e-09 * T3 + 8.54934709e-15 * T4; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +3.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + + 6.70875659e-09 * T3 - 9.95440617e-13 * T4; } else { - // species 73: CH2OCHO - species[73] = +8.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + - 5.26923491e-10 * T3 - 3.16806839e-14 * T4; + // species 95: C2H4O2H + species[95] = +1.04141161e+01 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + + 5.15328200e-10 * T3 - 2.93443242e-14 * T4; } // species with midpoint at T=1420 kelvin @@ -2689,15 +2679,15 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.81968625e-10 * T3 - 1.63584348e-14 * T4; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = +1.85716693e+00 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + + 1.11694484e-08 * T3 - 1.81284103e-12 * T4; } else { - // species 77: C3KET21 - species[77] = +1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + // species 67: HOCH2O2H + species[67] = +1.16303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + + 3.65772791e-10 * T3 - 2.10199524e-14 * T4; } // species with midpoint at T=1452 kelvin @@ -2711,15 +2701,48 @@ cp_R(amrex::Real* species, const amrex::Real T) 3.84879712e-10 * T3 - 2.21778689e-14 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +1.29970294e+00 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + - 9.19746803e-09 * T3 - 1.41362233e-12 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = +5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + 6.10456923e-09 * T3 + 1.94661801e-12 * T4; } else { - // species 87: C2H5O2H - species[87] = +1.19442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + - 6.96327353e-10 * T3 - 4.08268961e-14 * T4; + // species 57: OCH2OCHO + species[57] = +1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + species[103] = -1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4; + } else { + // species 103: C2H3O1-2 + species[103] = +6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = +4.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - + 4.56430814e-09 * T3 + 1.46909632e-12 * T4; + } else { + // species 69: CH3OCO + species[69] = +9.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + + 4.25031143e-10 * T3 - 2.51824924e-14 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = +6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + 6.10154921e-09 * T3 + 1.79820559e-12 * T4; + } else { + // species 61: HOCH2OCO + species[61] = +1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4; } // species with midpoint at T=1674 kelvin @@ -2733,105 +2756,70 @@ cp_R(amrex::Real* species, const amrex::Real T) 9.00584362e-10 * T3 - 5.26566836e-14 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +3.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + - 1.26409287e-08 * T3 - 2.12751901e-12 * T4; - // species 96: C3H5-A - species[96] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - // species 105: C2H3OOH - species[105] = +2.14763346e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + - 2.37161965e-08 * T3 - 4.71151482e-12 * T4; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = +3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + 7.28186203e-10 * T3 + 5.62130216e-13 * T4; } else { - // species 93: HOC3H6O2 - species[93] = +1.42691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + - 9.00994191e-10 * T3 - 5.20716210e-14 * T4; - // species 96: C3H5-A - species[96] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - // species 105: C2H3OOH - species[105] = +1.21879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + - 4.10374249e-10 * T3 - 2.39697182e-14 * T4; + // species 65: CH3OCHO + species[65] = +8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + 7.02533059e-10 * T3 - 4.24333552e-14 * T4; } - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +3.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + - 6.70875659e-09 * T3 - 9.95440617e-13 * T4; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = +1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4; } else { - // species 95: C2H4O2H - species[95] = +1.04141161e+01 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + - 5.15328200e-10 * T3 - 2.93443242e-14 * T4; + // species 63: OCHO + species[63] = +6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + - 1.20499164e-08 * T3 - 2.18365931e-12 * T4; - // species 108: C3H4-P - species[108] = +3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - - 3.96961900e-09 * T3 + 1.38821700e-12 * T4; - // species 111: C3H4-A - species[111] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4; } else { - // species 97: CH3CHCO - species[97] = +1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + - 5.05231706e-10 * T3 - 2.92593257e-14 * T4; - // species 108: C3H4-P - species[108] = +9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - - 2.99219100e-10 * T3 + 5.10787800e-14 * T4; - // species 111: C3H4-A - species[111] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + // species 13: OH + species[13] = +2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -1.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + - 6.67472575e-09 * T3 - 9.02139342e-13 * T4; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = +3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + 2.41484158e-10 * T3 + 4.51914496e-13 * T4; } else { - // species 99: C2H4O1-2 - species[99] = +6.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + - 5.36571216e-10 * T3 - 3.11563543e-14 * T4; + // species 45: CH3OCH2O + species[45] = +8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + 7.77766193e-10 * T3 - 4.62633624e-14 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +2.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + - 1.14715600e-08 * T3 - 1.85170511e-12 * T4; + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = +3.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + + 1.70721984e-09 * T3 + 8.54934709e-15 * T4; } else { - // species 101: AC3H5OOH - species[101] = +1.36837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + - 7.19988958e-10 * T3 - 4.19109988e-14 * T4; + // species 73: CH2OCHO + species[73] = +8.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + + 5.26923491e-10 * T3 - 3.16806839e-14 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = -1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4; - } else { - // species 103: C2H3O1-2 - species[103] = +6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4; - } - - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +1.30767163e+00 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + - 6.52150087e-10 * T3 + 4.67751203e-13 * T4; + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -2.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + + 6.62981208e-09 * T3 - 5.31193325e-13 * T4; } else { - // species 107: CH3COCH3 - species[107] = +9.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + - 7.92682855e-10 * T3 - 4.62739645e-14 * T4; + // species 66: C3H6O1-3 + species[66] = +1.02363953e+01 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + + 9.32463455e-10 * T3 - 5.66102441e-14 * T4; } } @@ -2845,17 +2833,16 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H species[0] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; + // species 115: HE + species[115] = -7.453750000000000e+02 * invT + 1.584651100000000e+00 - + 2.500000000000000e+00 * logT; // species 116: AR species[116] = -7.453750000000000e+02 * invT - 1.866001000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3019,11 +3006,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 4.754200000000000e+00 * logT - 5.540140000000000e-03 * T - 4.655538333333333e-08 * T2 + 4.566010000000000e-10 * T3 - 9.748145000000000e-14 * T4; - // species 115: HE - species[115] = -7.453750000000000e+02 * invT + 1.584651200000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 117: N2 species[117] = -1.020900000000000e+03 * invT - 6.516950000000001e-01 - 3.298677000000000e+00 * logT - 7.041200000000000e-04 * T + @@ -3190,11 +3172,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 8.831047000000000e+00 * logT - 2.178597500000000e-03 * T + 6.848445000000000e-08 * T2 + 1.973935833333333e-11 * T3 - 2.188260000000000e-15 * T4; - // species 115: HE - species[115] = -7.453750000000000e+02 * invT + 1.584651100000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 117: N2 species[117] = -9.227977000000000e+02 * invT - 3.053888000000000e+00 - 2.926640000000000e+00 * logT - 7.439885000000000e-04 * T + @@ -3202,19 +3179,29 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = -3.886871780000000e+04 * invT - 3.551363690000001e+00 - - 4.947897610000000e+00 * logT - 1.802372160000000e-02 * T + - 3.695332216666667e-06 * T2 - 5.819140616666667e-10 * T3 + - 4.606346300000000e-14 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = -2.328108940000000e+04 * invT - 1.522409520000000e+01 - + 1.507634500000000e+00 * logT - 1.199571140000000e-02 * T + + 1.448184166666667e-06 * T2 + 8.056964683333333e-12 * T3 - + 2.446596805000000e-14 * T4; + // species 55: O2CHO + species[55] = -1.735993830000000e+04 * invT - 7.820155210000001e+00 - + 3.960593090000000e+00 * logT - 5.300113950000000e-03 * T + + 8.761889183333333e-07 * T2 - 8.476393833333333e-11 * T3 + + 1.437438010000000e-15 * T4; } else { - // species 3: CH3COCH2O2H - species[3] = -4.275644440000000e+04 * invT + 6.297565940000000e+01 - - 1.523728100000000e+01 * logT - 7.205732550000000e-03 * T + - 8.354833483333333e-07 * T2 - 6.558926908333333e-11 * T3 + - 2.301128920000000e-15 * T4; + // species 26: CH3OCH3 + species[26] = -2.619827000000000e+04 * invT + 2.979654776000000e+01 - + 8.277458360000001e+00 * logT - 6.606776950000000e-03 * T + + 7.554406033333333e-07 * T2 - 5.877637558333334e-11 * T3 + + 2.049666415000000e-15 * T4; + // species 55: O2CHO + species[55] = -1.870276180000000e+04 * invT + 1.373622351000000e+01 - + 7.240751390000000e+00 * logT - 2.316564755000000e-03 * T + + 2.728233250000000e-07 * T2 - 2.164222441666667e-11 * T3 + + 7.648234950000000e-16 * T4; } // species with midpoint at T=1370 kelvin @@ -3232,129 +3219,84 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.081405235000000e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - - 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + - 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + - 2.099272810000000e-14 * T4; - } else { - // species 8: C3H5O - species[8] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - - 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + - 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + - 1.692789615000000e-15 * T4; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -1.123455340000000e+04 * invT - 2.119016043440000e+01 + - 2.528543440000000e-02 * logT - 1.203823770000000e-02 * T + - 1.864891200000000e-06 * T2 - 1.736174175000000e-10 * T3 + - 2.649343080000000e-15 * T4; - // species 16: C3H6OOH1-3 - species[16] = -1.687791680000000e+02 * invT - 1.952074745000000e+01 - - 1.883314650000000e+00 * logT - 2.200780255000000e-02 * T + - 5.130974366666667e-06 * T2 - 9.434571833333334e-10 * T3 + - 8.766159199999999e-14 * T4; - // species 46: NC3H7O2 - species[46] = -7.937455670000000e+03 * invT - 1.680095988000000e+01 - - 2.107314920000000e+00 * logT - 1.980824930000000e-02 * T + - 4.158193316666667e-06 * T2 - 7.162085833333334e-10 * T3 + - 6.562016500000000e-14 * T4; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = -3.867109750000000e+04 * invT - 5.420753270000001e+00 - + 4.556863670000000e+00 * logT - 1.785384185000000e-02 * T + + 3.245200900000000e-06 * T2 - 3.922461925000000e-10 * T3 + + 1.848769035000000e-14 * T4; } else { - // species 10: C2H6 - species[10] = -1.375000140000000e+04 * invT + 1.911495885000000e+01 - - 6.106833850000000e+00 * logT - 6.461818050000000e-03 * T + - 7.375453266666666e-07 * T2 - 5.728264383333333e-11 * T3 + - 1.994508660000000e-15 * T4; - // species 16: C3H6OOH1-3 - species[16] = -4.773428630000000e+03 * invT + 6.248660560000000e+01 - - 1.468815640000000e+01 * logT - 7.497060000000000e-03 * T + - 8.734275083333334e-07 * T2 - 6.878855925000000e-11 * T3 + - 2.418794760000000e-15 * T4; - // species 46: NC3H7O2 - species[46] = -1.191946520000000e+04 * invT + 5.116763560000000e+01 - - 1.263270590000000e+01 * logT - 8.495536300000000e-03 * T + - 9.814447883333334e-07 * T2 - 7.684961633333334e-11 * T3 + - 2.691153375000000e-15 * T4; + // species 77: C3KET21 + species[77] = -4.306579750000000e+04 * invT + 6.694836450000000e+01 - + 1.563777760000000e+01 * logT - 7.202967100000000e-03 * T + + 8.480134700000000e-07 * T2 - 6.725634325000000e-11 * T3 + + 2.376478250000000e-15 * T4; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = -1.165215840000000e+04 * invT - 2.259547283800000e+01 - - 2.923551620000000e-01 * logT - 1.771607085000000e-02 * T + - 4.915605400000000e-06 * T2 - 1.067501033333333e-09 * T3 + - 1.130720540000000e-13 * T4; - // species 37: CH2OCH2O2H - species[37] = -1.442933060000000e+04 * invT - 1.516097003000000e+01 - - 2.528955070000000e+00 * logT - 2.120641450000000e-02 * T + - 6.223439766666667e-06 * T2 - 1.388661108333333e-09 * T3 + - 1.482216560000000e-13 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = -5.696630630000000e+03 * invT - 1.066269604000000e+01 - + 2.933139460000000e+00 * logT - 1.237139555000000e-02 * T + + 2.020366716666667e-06 * T2 - 1.955842066666667e-10 * T3 + + 2.634216690000000e-15 * T4; + // species 84: IC3H7 + species[84] = +9.086003570000001e+03 * invT - 1.726267801000000e+01 - + 1.568965790000000e+00 * logT - 1.207456120000000e-02 * T + + 8.024578816666666e-07 * T2 + 2.712826716666666e-10 * T3 - + 6.253574600000000e-14 * T4; } else { - // species 11: C2H3CHO - species[11] = -1.496302810000000e+04 * invT + 4.114200200000001e+01 - - 1.041849590000000e+01 * logT - 4.744816605000000e-03 * T + - 5.488508816666667e-07 * T2 - 4.302326691666667e-11 * T3 + - 1.507936455000000e-15 * T4; - // species 37: CH2OCH2O2H - species[37] = -1.841148670000000e+04 * invT + 6.368984010000000e+01 - - 1.511917830000000e+01 * logT - 4.618594415000000e-03 * T + - 5.318791750000000e-07 * T2 - 4.159288983333333e-11 * T3 + - 1.455812440000000e-15 * T4; + // species 22: C2H5CO + species[22] = -8.472922830000000e+03 * invT + 3.480233957000000e+01 - + 9.878819970000000e+00 * logT - 5.875783800000000e-03 * T + + 6.676915383333333e-07 * T2 - 5.173755141666667e-11 * T3 + + 1.799176125000000e-15 * T4; + // species 84: IC3H7 + species[84] = +6.053019590000000e+03 * invT + 2.713867577000000e+01 - + 8.133957369999999e+00 * logT - 7.924568450000001e-03 * T + + 9.050616633333333e-07 * T2 - 7.033016683333333e-11 * T3 + + 2.449858290000000e-15 * T4; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = -7.823681190000000e+02 * invT - 1.651638838000000e+01 - - 2.877745620000000e+00 * logT - 1.870834995000000e-02 * T + - 3.934301050000000e-06 * T2 - 6.499423833333333e-10 * T3 + - 5.302128100000000e-14 * T4; - // species 15: C2H3CO - species[15] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - - 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + - 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + - 1.439857650000000e-13 * T4; - // species 49: O2CH2OCH2O2H - species[49] = -3.276287420000000e+04 * invT - 2.242509499000000e+01 - - 1.996405510000000e+00 * logT - 2.916131160000000e-02 * T + - 9.220996300000001e-06 * T2 - 2.165087833333333e-09 * T3 + - 2.385705025000000e-13 * T4; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = -2.753282690000000e+04 * invT - 1.833183087000000e+01 - + 1.307671630000000e+00 * logT - 1.460108710000000e-02 * T + + 1.984093616666667e-06 * T2 - 5.434584058333333e-11 * T3 - + 2.338756015000000e-14 * T4; } else { - // species 12: C3H6OOH1-2 - species[12] = -4.203051960000000e+03 * invT + 4.484647100000000e+01 - - 1.246057630000000e+01 * logT - 7.944476299999999e-03 * T + - 8.879035099999999e-07 * T2 - 6.798489925000000e-11 * T3 + - 2.343616250000000e-15 * T4; - // species 15: C2H3CO - species[15] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - - 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + - 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + - 1.184894905000000e-15 * T4; - // species 49: O2CH2OCH2O2H - species[49] = -3.792070550000000e+04 * invT + 8.438853190000000e+01 - - 1.920380460000000e+01 * logT - 5.219742050000000e-03 * T + - 6.009715650000000e-07 * T2 - 4.698273691666667e-11 * T3 + - 1.644036070000000e-15 * T4; + // species 107: CH3COCH3 + species[107] = -3.111674230000000e+04 * invT + 3.852554134000000e+01 - + 9.914219839999999e+00 * logT - 7.301535450000000e-03 * T + + 8.434762750000000e-07 * T2 - 6.605690458333334e-11 * T3 + + 2.313698225000000e-15 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.452644480000000e+03 * invT + 8.746285399999998e-01 - - 3.418962260000000e+00 * logT - 1.596279005000000e-04 * T + - 5.138211950000001e-08 * T2 - 3.036729116666666e-11 * T3 + - 5.009773950000000e-15 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = -1.188442400000000e+03 * invT - 8.693407550000000e+00 - + 2.913274150000000e+00 * logT - 1.016823295000000e-02 * T + + 1.599520570000000e-06 * T2 - 1.728987708333334e-10 * T3 + + 8.567168100000000e-15 * T4; + // species 59: HOCHO + species[59] = -4.646165040000000e+04 * invT - 1.585309795000000e+01 - + 1.435481850000000e+00 * logT - 8.168150799999999e-03 * T + + 1.770957016666667e-06 * T2 - 2.767774808333333e-10 * T3 + + 2.010880515000000e-14 * T4; } else { - // species 13: OH - species[13] = +3.699497200000000e+03 * invT - 2.933807850000000e+00 - - 2.853760400000000e+00 * logT - 5.149716700000000e-04 * T + - 3.877774616666667e-08 * T2 - 1.614589200000000e-12 * T3 + - 1.578799235000000e-17 * T4; + // species 30: CH3OCH2 + species[30] = -3.419416050000000e+03 * invT + 2.603646402000000e+01 - + 8.171378420000000e+00 * logT - 5.504309050000000e-03 * T + + 6.372537950000000e-07 * T2 - 4.996976683333333e-11 * T3 + + 1.751587565000000e-15 * T4; + // species 59: HOCHO + species[59] = -4.839954000000000e+04 * invT + 1.799780993000000e+01 - + 6.687330130000000e+00 * logT - 2.571446840000000e-03 * T + + 3.037308550000000e-07 * T2 - 2.414326358333334e-11 * T3 + + 8.544609950000001e-16 * T4; } // species with midpoint at T=1378 kelvin @@ -3382,124 +3324,79 @@ gibbs(amrex::Real* species, const amrex::Real T) 7.979761600000000e-16 * T4; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - - 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + - 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + - 1.539844895000000e-13 * T4; - // species 34: C3H6OOH2-2 - species[34] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - - 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + - 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + - 1.539844895000000e-13 * T4; - } else { - // species 20: C3H6OOH2-1 - species[20] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - - 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + - 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + - 2.088809865000000e-15 * T4; - // species 34: C3H6OOH2-2 - species[34] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - - 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + - 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + - 2.088809865000000e-15 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = -5.696630630000000e+03 * invT - 1.066269604000000e+01 - - 2.933139460000000e+00 * logT - 1.237139555000000e-02 * T + - 2.020366716666667e-06 * T2 - 1.955842066666667e-10 * T3 + - 2.634216690000000e-15 * T4; - // species 84: IC3H7 - species[84] = +9.086003570000001e+03 * invT - 1.726267801000000e+01 - - 1.568965790000000e+00 * logT - 1.207456120000000e-02 * T + - 8.024578816666666e-07 * T2 + 2.712826716666666e-10 * T3 - - 6.253574600000000e-14 * T4; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -1.229537610000000e+04 * invT - 3.006666413000000e+01 + + 1.219881530000000e+00 * logT - 2.142893860000000e-02 * T + + 5.292170816666667e-06 * T2 - 1.014697800000000e-09 * T3 + + 9.707715150000001e-14 * T4; + // species 74: C3KET13 + species[74] = -3.489026710000000e+04 * invT - 1.065587918000000e+01 - + 3.552410220000000e+00 * logT - 2.093601350000000e-02 * T + + 4.909172833333333e-06 * T2 - 9.165241666666667e-10 * T3 + + 8.752298850000000e-14 * T4; + // species 85: C3H52-13OOH + species[85] = -1.227591640000000e+04 * invT - 1.071419848000000e+01 - + 4.122537420000000e+00 * logT - 2.597768055000000e-02 * T + + 6.395562116666666e-06 * T2 - 1.215430308333333e-09 * T3 + + 1.149102680000000e-13 * T4; + // species 113: CH3COCH2O2 + species[113] = -2.066794640000000e+04 * invT + 7.409941900000003e-01 - + 5.955354680000000e+00 * logT - 1.351276025000000e-02 * T + + 2.289750516666667e-06 * T2 - 2.947798758333333e-10 * T3 + + 2.019612785000000e-14 * T4; } else { - // species 22: C2H5CO - species[22] = -8.472922830000000e+03 * invT + 3.480233957000000e+01 - - 9.878819970000000e+00 * logT - 5.875783800000000e-03 * T + - 6.676915383333333e-07 * T2 - 5.173755141666667e-11 * T3 + - 1.799176125000000e-15 * T4; - // species 84: IC3H7 - species[84] = +6.053019590000000e+03 * invT + 2.713867577000000e+01 - - 8.133957369999999e+00 * logT - 7.924568450000001e-03 * T + - 9.050616633333333e-07 * T2 - 7.033016683333333e-11 * T3 + - 2.449858290000000e-15 * T4; + // species 62: C3H6O1-2 + species[62] = -1.697391890000000e+04 * invT + 5.427193240000000e+01 - + 1.198252890000000e+01 * logT - 6.198234800000000e-03 * T + + 7.318563550000000e-07 * T2 - 5.815926516666667e-11 * T3 + + 2.057925635000000e-15 * T4; + // species 74: C3KET13 + species[74] = -3.937748290000000e+04 * invT + 6.849768200000000e+01 - + 1.589274790000000e+01 * logT - 7.049546150000000e-03 * T + + 8.268647516666667e-07 * T2 - 6.541601650000000e-11 * T3 + + 2.307444640000000e-15 * T4; + // species 85: C3H52-13OOH + species[85] = -1.800850660000000e+04 * invT + 9.255062260000001e+01 - + 2.028179640000000e+01 * logT - 7.407771550000000e-03 * T + + 8.758389766666667e-07 * T2 - 6.966362108333333e-11 * T3 + + 2.466544575000000e-15 * T4; + // species 113: CH3COCH2O2 + species[113] = -2.347986690000000e+04 * invT + 4.548461410000000e+01 - + 1.276903420000000e+01 * logT - 7.127741400000000e-03 * T + + 8.213691016666666e-07 * T2 - 6.420407674999999e-11 * T3 + + 2.245552670000000e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - - 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + - 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + - 1.843936935000000e-13 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - - 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + - 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + - 1.843936935000000e-13 * T4; - // species 81: C3H51-23OOH - species[81] = -1.313534140000000e+04 * invT - 1.954818282000000e+01 - - 2.556197080000000e+00 * logT - 3.067522435000000e-02 * T + - 8.720089850000000e-06 * T2 - 1.901733575000000e-09 * T3 + - 2.011157540000000e-13 * T4; - // species 88: NC3H7 - species[88] = +1.049557730000000e+04 * invT - 2.283445089700000e+01 - - 4.896801030000000e-01 * logT - 1.588726915000000e-02 * T + - 2.823679183333333e-06 * T2 - 3.560190825000000e-10 * T3 + - 1.940530355000000e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - + 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + + 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + + 2.099272810000000e-14 * T4; } else { - // species 23: C3H6OOH1-2O2 - species[23] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - - 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + - 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + - 2.604385200000000e-15 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - - 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + - 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + - 2.604385200000000e-15 * T4; - // species 81: C3H51-23OOH - species[81] = -1.928645840000000e+04 * invT + 9.820147299999999e+01 - - 2.123781690000000e+01 * logT - 6.975979800000000e-03 * T + - 8.242320366666667e-07 * T2 - 6.553178241666667e-11 * T3 + - 2.319627820000000e-15 * T4; - // species 88: NC3H7 - species[88] = +7.219998640000000e+03 * invT + 3.178097118000000e+01 - - 8.878918880000001e+00 * logT - 7.596303300000000e-03 * T + - 8.663695000000001e-07 * T2 - 6.725830791666667e-11 * T3 + - 2.341223555000000e-15 * T4; + // species 8: C3H5O + species[8] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - + 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + + 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + + 1.692789615000000e-15 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = -2.328108940000000e+04 * invT - 1.522409520000000e+01 - - 1.507634500000000e+00 * logT - 1.199571140000000e-02 * T + - 1.448184166666667e-06 * T2 + 8.056964683333333e-12 * T3 - - 2.446596805000000e-14 * T4; - // species 55: O2CHO - species[55] = -1.735993830000000e+04 * invT - 7.820155210000001e+00 - - 3.960593090000000e+00 * logT - 5.300113950000000e-03 * T + - 8.761889183333333e-07 * T2 - 8.476393833333333e-11 * T3 + - 1.437438010000000e-15 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = -3.886871780000000e+04 * invT - 3.551363690000001e+00 - + 4.947897610000000e+00 * logT - 1.802372160000000e-02 * T + + 3.695332216666667e-06 * T2 - 5.819140616666667e-10 * T3 + + 4.606346300000000e-14 * T4; } else { - // species 26: CH3OCH3 - species[26] = -2.619827000000000e+04 * invT + 2.979654776000000e+01 - - 8.277458360000001e+00 * logT - 6.606776950000000e-03 * T + - 7.554406033333333e-07 * T2 - 5.877637558333334e-11 * T3 + - 2.049666415000000e-15 * T4; - // species 55: O2CHO - species[55] = -1.870276180000000e+04 * invT + 1.373622351000000e+01 - - 7.240751390000000e+00 * logT - 2.316564755000000e-03 * T + - 2.728233250000000e-07 * T2 - 2.164222441666667e-11 * T3 + - 7.648234950000000e-16 * T4; + // species 3: CH3COCH2O2H + species[3] = -4.275644440000000e+04 * invT + 6.297565940000000e+01 - + 1.523728100000000e+01 * logT - 7.205732550000000e-03 * T + + 8.354833483333333e-07 * T2 - 6.558926908333333e-11 * T3 + + 2.301128920000000e-15 * T4; } // species with midpoint at T=1382 kelvin @@ -3537,64 +3434,54 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.791075090000000e-15 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = -1.188442400000000e+03 * invT - 8.693407550000000e+00 - - 2.913274150000000e+00 * logT - 1.016823295000000e-02 * T + - 1.599520570000000e-06 * T2 - 1.728987708333334e-10 * T3 + - 8.567168100000000e-15 * T4; - // species 59: HOCHO - species[59] = -4.646165040000000e+04 * invT - 1.585309795000000e+01 - - 1.435481850000000e+00 * logT - 8.168150799999999e-03 * T + - 1.770957016666667e-06 * T2 - 2.767774808333333e-10 * T3 + - 2.010880515000000e-14 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = -2.188666470000000e+04 * invT - 1.897220486000000e+01 - + 1.299702940000000e+00 * logT - 1.827442100000000e-02 * T + + 4.213481250000000e-06 * T2 - 7.664556691666666e-10 * T3 + + 7.068111649999999e-14 * T4; } else { - // species 30: CH3OCH2 - species[30] = -3.419416050000000e+03 * invT + 2.603646402000000e+01 - - 8.171378420000000e+00 * logT - 5.504309050000000e-03 * T + - 6.372537950000000e-07 * T2 - 4.996976683333333e-11 * T3 + - 1.751587565000000e-15 * T4; - // species 59: HOCHO - species[59] = -4.839954000000000e+04 * invT + 1.799780993000000e+01 - - 6.687330130000000e+00 * logT - 2.571446840000000e-03 * T + - 3.037308550000000e-07 * T2 - 2.414326358333334e-11 * T3 + - 8.544609950000001e-16 * T4; + // species 87: C2H5O2H + species[87] = -2.574086340000000e+04 * invT + 4.928253860000000e+01 - + 1.194429920000000e+01 * logT - 6.313579850000000e-03 * T + + 7.362945916666666e-07 * T2 - 5.802727941666667e-11 * T3 + + 2.041344805000000e-15 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = -1.949409400000000e+04 * invT - 1.693606398000000e+01 - - 2.210296120000000e+00 * logT - 1.844387270000000e-02 * T + - 4.709359250000000e-06 * T2 - 9.644211083333333e-10 * T3 + - 9.856523500000001e-14 * T4; - // species 42: IC3H7O2H - species[42] = -2.710484860000000e+04 * invT - 2.356224093000000e+01 - - 5.192655700000000e-01 * logT - 2.660556140000000e-02 * T + - 6.752614866666667e-06 * T2 - 1.361222608333333e-09 * T3 + - 1.368756165000000e-13 * T4; - // species 72: C2H5O - species[72] = -3.352529250000000e+03 * invT - 2.231351709200000e+01 - - 4.944207080000000e-01 * logT - 1.358872170000000e-02 * T + - 2.765150166666667e-06 * T2 - 4.293368333333333e-10 * T3 + - 3.242484575000000e-14 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -1.123455340000000e+04 * invT - 2.119016043440000e+01 + + 2.528543440000000e-02 * logT - 1.203823770000000e-02 * T + + 1.864891200000000e-06 * T2 - 1.736174175000000e-10 * T3 + + 2.649343080000000e-15 * T4; + // species 16: C3H6OOH1-3 + species[16] = -1.687791680000000e+02 * invT - 1.952074745000000e+01 - + 1.883314650000000e+00 * logT - 2.200780255000000e-02 * T + + 5.130974366666667e-06 * T2 - 9.434571833333334e-10 * T3 + + 8.766159199999999e-14 * T4; + // species 46: NC3H7O2 + species[46] = -7.937455670000000e+03 * invT - 1.680095988000000e+01 - + 2.107314920000000e+00 * logT - 1.980824930000000e-02 * T + + 4.158193316666667e-06 * T2 - 7.162085833333334e-10 * T3 + + 6.562016500000000e-14 * T4; } else { - // species 33: CH3OCH2O2 - species[33] = -2.296792380000000e+04 * invT + 4.779898740000000e+01 - - 1.242497290000000e+01 * logT - 5.935299300000000e-03 * T + - 6.798442200000000e-07 * T2 - 5.294256741666666e-11 * T3 + - 1.847139335000000e-15 * T4; - // species 42: IC3H7O2H - species[42] = -3.232685640000000e+04 * invT + 7.287815470000000e+01 - - 1.570463910000000e+01 * logT - 8.296225799999999e-03 * T + - 9.620848899999999e-07 * T2 - 7.553775583333333e-11 * T3 + - 2.650420555000000e-15 * T4; - // species 72: C2H5O - species[72] = -6.072749530000000e+03 * invT + 2.521507672000000e+01 - - 7.873397720000000e+00 * logT - 5.653645350000000e-03 * T + - 6.407023683333334e-07 * T2 - 4.953450875000000e-11 * T3 + - 1.719472690000000e-15 * T4; + // species 10: C2H6 + species[10] = -1.375000140000000e+04 * invT + 1.911495885000000e+01 - + 6.106833850000000e+00 * logT - 6.461818050000000e-03 * T + + 7.375453266666666e-07 * T2 - 5.728264383333333e-11 * T3 + + 1.994508660000000e-15 * T4; + // species 16: C3H6OOH1-3 + species[16] = -4.773428630000000e+03 * invT + 6.248660560000000e+01 - + 1.468815640000000e+01 * logT - 7.497060000000000e-03 * T + + 8.734275083333334e-07 * T2 - 6.878855925000000e-11 * T3 + + 2.418794760000000e-15 * T4; + // species 46: NC3H7O2 + species[46] = -1.191946520000000e+04 * invT + 5.116763560000000e+01 - + 1.263270590000000e+01 * logT - 8.495536300000000e-03 * T + + 9.814447883333334e-07 * T2 - 7.684961633333334e-11 * T3 + + 2.691153375000000e-15 * T4; } // species with midpoint at T=1385 kelvin @@ -3622,54 +3509,74 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.195036650000000e-15 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = -3.653631610000000e+04 * invT - 2.193543279000000e+01 - - 1.198557610000000e+00 * logT - 2.295303820000000e-02 * T + - 6.104207000000000e-06 * T2 - 1.244324750000000e-09 * T3 + - 1.230287225000000e-13 * T4; - // species 79: SC2H4OH - species[79] = -8.621615510000000e+03 * invT - 1.468376613000000e+01 - - 1.914964770000000e+00 * logT - 1.228465725000000e-02 * T + - 2.717923316666667e-06 * T2 - 5.102353008333333e-10 * T3 + - 5.039218150000000e-14 * T4; - // species 83: O2C2H4OH - species[83] = -2.308577850000000e+04 * invT - 8.729816749999999e+00 - - 4.118394450000000e+00 * logT - 1.361203160000000e-02 * T + - 2.680407166666667e-06 * T2 - 4.308611733333333e-10 * T3 + - 3.658050840000000e-14 * T4; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - + 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + + 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + + 1.843936935000000e-13 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - + 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + + 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + + 1.843936935000000e-13 * T4; + // species 81: C3H51-23OOH + species[81] = -1.313534140000000e+04 * invT - 1.954818282000000e+01 - + 2.556197080000000e+00 * logT - 3.067522435000000e-02 * T + + 8.720089850000000e-06 * T2 - 1.901733575000000e-09 * T3 + + 2.011157540000000e-13 * T4; + // species 88: NC3H7 + species[88] = +1.049557730000000e+04 * invT - 2.283445089700000e+01 - + 4.896801030000000e-01 * logT - 1.588726915000000e-02 * T + + 2.823679183333333e-06 * T2 - 3.560190825000000e-10 * T3 + + 1.940530355000000e-14 * T4; } else { - // species 41: CH3OCH2O2H - species[41] = -4.110010680000000e+04 * invT + 6.489237009999999e+01 - - 1.493709640000000e+01 * logT - 5.973291450000000e-03 * T + - 6.879105983333333e-07 * T2 - 5.378521583333333e-11 * T3 + - 1.882139695000000e-15 * T4; - // species 79: SC2H4OH - species[79] = -1.075343110000000e+04 * invT + 2.318481537000000e+01 - - 7.835245170000000e+00 * logT - 5.440409900000000e-03 * T + - 6.144902116666667e-07 * T2 - 4.738344675000000e-11 * T3 + - 1.641444755000000e-15 * T4; - // species 83: O2C2H4OH - species[83] = -2.559112740000000e+04 * invT + 3.406876120000000e+01 - - 1.074326590000000e+01 * logT - 6.547889350000000e-03 * T + - 7.422834800000000e-07 * T2 - 5.737906150000000e-11 * T3 + - 1.991150565000000e-15 * T4; + // species 23: C3H6OOH1-2O2 + species[23] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - + 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + + 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + + 2.604385200000000e-15 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - + 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + + 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + + 2.604385200000000e-15 * T4; + // species 81: C3H51-23OOH + species[81] = -1.928645840000000e+04 * invT + 9.820147299999999e+01 - + 2.123781690000000e+01 * logT - 6.975979800000000e-03 * T + + 8.242320366666667e-07 * T2 - 6.553178241666667e-11 * T3 + + 2.319627820000000e-15 * T4; + // species 88: NC3H7 + species[88] = +7.219998640000000e+03 * invT + 3.178097118000000e+01 - + 8.878918880000001e+00 * logT - 7.596303300000000e-03 * T + + 8.663695000000001e-07 * T2 - 6.725830791666667e-11 * T3 + + 2.341223555000000e-15 * T4; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = -1.923772120000000e+04 * invT - 9.109113510000000e+00 - - 3.258893390000000e+00 * logT - 1.110731795000000e-02 * T + - 1.297593900000000e-06 * T2 + 2.012367983333334e-11 * T3 - - 2.259572480000000e-14 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = -5.806299340000000e+04 * invT - 1.177278217000000e+01 - + 3.479357030000000e+00 * logT - 2.014761960000000e-02 * T + + 5.501821600000000e-06 * T2 - 1.119667641666667e-09 * T3 + + 1.093007900000000e-13 * T4; + // species 80: C3H8 + species[80] = -1.411488840000000e+04 * invT - 2.440228476000000e+01 + + 2.935467600000000e-01 * logT - 1.819351265000000e-02 * T + + 3.250827050000000e-06 * T2 - 4.132503541666666e-10 * T3 + + 2.279598940000000e-14 * T4; } else { - // species 45: CH3OCH2O - species[45] = -2.137624440000000e+04 * invT + 2.618012075000000e+01 - - 8.602618450000000e+00 * logT - 6.788609750000000e-03 * T + - 8.077693366666668e-07 * T2 - 6.481384941666667e-11 * T3 + - 2.313168120000000e-15 * T4; + // species 53: HO2CH2OCHO + species[53] = -6.239596080000000e+04 * invT + 7.035084370000000e+01 - + 1.645842980000000e+01 * logT - 4.263417555000000e-03 * T + + 5.068558333333334e-07 * T2 - 4.046640900000000e-11 * T3 + + 1.436581670000000e-15 * T4; + // species 80: C3H8 + species[80] = -1.785111210000000e+04 * invT + 3.807394075000001e+01 - + 9.309036150000001e+00 * logT - 8.659970050000000e-03 * T + + 9.866771800000000e-07 * T2 - 7.654581491666666e-11 * T3 + + 2.663250445000000e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -3707,29 +3614,39 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.086850630000000e-15 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = -5.806299340000000e+04 * invT - 1.177278217000000e+01 - - 3.479357030000000e+00 * logT - 2.014761960000000e-02 * T + - 5.501821600000000e-06 * T2 - 1.119667641666667e-09 * T3 + - 1.093007900000000e-13 * T4; - // species 80: C3H8 - species[80] = -1.411488840000000e+04 * invT - 2.440228476000000e+01 + - 2.935467600000000e-01 * logT - 1.819351265000000e-02 * T + - 3.250827050000000e-06 * T2 - 4.132503541666666e-10 * T3 + - 2.279598940000000e-14 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = -1.949409400000000e+04 * invT - 1.693606398000000e+01 - + 2.210296120000000e+00 * logT - 1.844387270000000e-02 * T + + 4.709359250000000e-06 * T2 - 9.644211083333333e-10 * T3 + + 9.856523500000001e-14 * T4; + // species 42: IC3H7O2H + species[42] = -2.710484860000000e+04 * invT - 2.356224093000000e+01 - + 5.192655700000000e-01 * logT - 2.660556140000000e-02 * T + + 6.752614866666667e-06 * T2 - 1.361222608333333e-09 * T3 + + 1.368756165000000e-13 * T4; + // species 72: C2H5O + species[72] = -3.352529250000000e+03 * invT - 2.231351709200000e+01 - + 4.944207080000000e-01 * logT - 1.358872170000000e-02 * T + + 2.765150166666667e-06 * T2 - 4.293368333333333e-10 * T3 + + 3.242484575000000e-14 * T4; } else { - // species 53: HO2CH2OCHO - species[53] = -6.239596080000000e+04 * invT + 7.035084370000000e+01 - - 1.645842980000000e+01 * logT - 4.263417555000000e-03 * T + - 5.068558333333334e-07 * T2 - 4.046640900000000e-11 * T3 + - 1.436581670000000e-15 * T4; - // species 80: C3H8 - species[80] = -1.785111210000000e+04 * invT + 3.807394075000001e+01 - - 9.309036150000001e+00 * logT - 8.659970050000000e-03 * T + - 9.866771800000000e-07 * T2 - 7.654581491666666e-11 * T3 + - 2.663250445000000e-15 * T4; + // species 33: CH3OCH2O2 + species[33] = -2.296792380000000e+04 * invT + 4.779898740000000e+01 - + 1.242497290000000e+01 * logT - 5.935299300000000e-03 * T + + 6.798442200000000e-07 * T2 - 5.294256741666666e-11 * T3 + + 1.847139335000000e-15 * T4; + // species 42: IC3H7O2H + species[42] = -3.232685640000000e+04 * invT + 7.287815470000000e+01 - + 1.570463910000000e+01 * logT - 8.296225799999999e-03 * T + + 9.620848899999999e-07 * T2 - 7.553775583333333e-11 * T3 + + 2.650420555000000e-15 * T4; + // species 72: C2H5O + species[72] = -6.072749530000000e+03 * invT + 2.521507672000000e+01 - + 7.873397720000000e+00 * logT - 5.653645350000000e-03 * T + + 6.407023683333334e-07 * T2 - 4.953450875000000e-11 * T3 + + 1.719472690000000e-15 * T4; } // species with midpoint at T=1390 kelvin @@ -3822,19 +3739,79 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.818921810000000e-15 * T4; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = -4.022427920000000e+04 * invT - 9.195499099999997e-01 - - 5.196908370000000e+00 * logT - 7.941986150000000e-03 * T - - 5.892342450000000e-08 * T2 + 5.087141025000000e-10 * T3 - - 9.733090050000001e-14 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = -3.653631610000000e+04 * invT - 2.193543279000000e+01 - + 1.198557610000000e+00 * logT - 2.295303820000000e-02 * T + + 6.104207000000000e-06 * T2 - 1.244324750000000e-09 * T3 + + 1.230287225000000e-13 * T4; + // species 79: SC2H4OH + species[79] = -8.621615510000000e+03 * invT - 1.468376613000000e+01 - + 1.914964770000000e+00 * logT - 1.228465725000000e-02 * T + + 2.717923316666667e-06 * T2 - 5.102353008333333e-10 * T3 + + 5.039218150000000e-14 * T4; + // species 83: O2C2H4OH + species[83] = -2.308577850000000e+04 * invT - 8.729816749999999e+00 - + 4.118394450000000e+00 * logT - 1.361203160000000e-02 * T + + 2.680407166666667e-06 * T2 - 4.308611733333333e-10 * T3 + + 3.658050840000000e-14 * T4; } else { - // species 57: OCH2OCHO - species[57] = -4.336472310000000e+04 * invT + 4.539257250000000e+01 - - 1.202339160000000e+01 * logT - 4.056313295000000e-03 * T + - 4.855941033333334e-07 * T2 - 3.894503200000000e-11 * T3 + - 1.386877625000000e-15 * T4; + // species 41: CH3OCH2O2H + species[41] = -4.110010680000000e+04 * invT + 6.489237009999999e+01 - + 1.493709640000000e+01 * logT - 5.973291450000000e-03 * T + + 6.879105983333333e-07 * T2 - 5.378521583333333e-11 * T3 + + 1.882139695000000e-15 * T4; + // species 79: SC2H4OH + species[79] = -1.075343110000000e+04 * invT + 2.318481537000000e+01 - + 7.835245170000000e+00 * logT - 5.440409900000000e-03 * T + + 6.144902116666667e-07 * T2 - 4.738344675000000e-11 * T3 + + 1.641444755000000e-15 * T4; + // species 83: O2C2H4OH + species[83] = -2.559112740000000e+04 * invT + 3.406876120000000e+01 - + 1.074326590000000e+01 * logT - 6.547889350000000e-03 * T + + 7.422834800000000e-07 * T2 - 5.737906150000000e-11 * T3 + + 1.991150565000000e-15 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = -1.165215840000000e+04 * invT - 2.259547283800000e+01 - + 2.923551620000000e-01 * logT - 1.771607085000000e-02 * T + + 4.915605400000000e-06 * T2 - 1.067501033333333e-09 * T3 + + 1.130720540000000e-13 * T4; + // species 37: CH2OCH2O2H + species[37] = -1.442933060000000e+04 * invT - 1.516097003000000e+01 - + 2.528955070000000e+00 * logT - 2.120641450000000e-02 * T + + 6.223439766666667e-06 * T2 - 1.388661108333333e-09 * T3 + + 1.482216560000000e-13 * T4; + } else { + // species 11: C2H3CHO + species[11] = -1.496302810000000e+04 * invT + 4.114200200000001e+01 - + 1.041849590000000e+01 * logT - 4.744816605000000e-03 * T + + 5.488508816666667e-07 * T2 - 4.302326691666667e-11 * T3 + + 1.507936455000000e-15 * T4; + // species 37: CH2OCH2O2H + species[37] = -1.841148670000000e+04 * invT + 6.368984010000000e+01 - + 1.511917830000000e+01 * logT - 4.618594415000000e-03 * T + + 5.318791750000000e-07 * T2 - 4.159288983333333e-11 * T3 + + 1.455812440000000e-15 * T4; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = -9.436799059999999e+03 * invT - 1.461565043000000e+01 - + 2.439346470000000e+00 * logT - 2.010353190000000e-02 * T + + 4.922044650000000e-06 * T2 - 9.559633333333334e-10 * T3 + + 9.258525550000000e-14 * T4; + } else { + // species 101: AC3H5OOH + species[101] = -1.331652480000000e+04 * invT + 5.687418860000000e+01 - + 1.368376930000000e+01 * logT - 6.698402450000000e-03 * T + + 7.692227183333334e-07 * T2 - 5.999907983333334e-11 * T3 + + 2.095549940000000e-15 * T4; } // species with midpoint at T=1395 kelvin @@ -3862,246 +3839,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.281866970000000e-15 * T4; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = -4.395261830000000e+04 * invT + 3.541263520000000e+00 - - 6.081808010000000e+00 * logT - 6.438417950000000e-03 * T - - 3.406990300000000e-07 * T2 + 5.084624341666666e-10 * T3 - - 8.991027950000001e-14 * T4; - } else { - // species 61: HOCH2OCO - species[61] = -4.655757430000000e+04 * invT + 3.997726560000000e+01 - - 1.137373910000000e+01 * logT - 4.088319490000000e-03 * T + - 4.867233683333334e-07 * T2 - 3.889130133333334e-11 * T3 + - 1.381384115000000e-15 * T4; - } - - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -1.229537610000000e+04 * invT - 3.006666413000000e+01 + - 1.219881530000000e+00 * logT - 2.142893860000000e-02 * T + - 5.292170816666667e-06 * T2 - 1.014697800000000e-09 * T3 + - 9.707715150000001e-14 * T4; - // species 74: C3KET13 - species[74] = -3.489026710000000e+04 * invT - 1.065587918000000e+01 - - 3.552410220000000e+00 * logT - 2.093601350000000e-02 * T + - 4.909172833333333e-06 * T2 - 9.165241666666667e-10 * T3 + - 8.752298850000000e-14 * T4; - // species 85: C3H52-13OOH - species[85] = -1.227591640000000e+04 * invT - 1.071419848000000e+01 - - 4.122537420000000e+00 * logT - 2.597768055000000e-02 * T + - 6.395562116666666e-06 * T2 - 1.215430308333333e-09 * T3 + - 1.149102680000000e-13 * T4; - // species 113: CH3COCH2O2 - species[113] = -2.066794640000000e+04 * invT + 7.409941900000003e-01 - - 5.955354680000000e+00 * logT - 1.351276025000000e-02 * T + - 2.289750516666667e-06 * T2 - 2.947798758333333e-10 * T3 + - 2.019612785000000e-14 * T4; - } else { - // species 62: C3H6O1-2 - species[62] = -1.697391890000000e+04 * invT + 5.427193240000000e+01 - - 1.198252890000000e+01 * logT - 6.198234800000000e-03 * T + - 7.318563550000000e-07 * T2 - 5.815926516666667e-11 * T3 + - 2.057925635000000e-15 * T4; - // species 74: C3KET13 - species[74] = -3.937748290000000e+04 * invT + 6.849768200000000e+01 - - 1.589274790000000e+01 * logT - 7.049546150000000e-03 * T + - 8.268647516666667e-07 * T2 - 6.541601650000000e-11 * T3 + - 2.307444640000000e-15 * T4; - // species 85: C3H52-13OOH - species[85] = -1.800850660000000e+04 * invT + 9.255062260000001e+01 - - 2.028179640000000e+01 * logT - 7.407771550000000e-03 * T + - 8.758389766666667e-07 * T2 - 6.966362108333333e-11 * T3 + - 2.466544575000000e-15 * T4; - // species 113: CH3COCH2O2 - species[113] = -2.347986690000000e+04 * invT + 4.548461410000000e+01 - - 1.276903420000000e+01 * logT - 7.127741400000000e-03 * T + - 8.213691016666666e-07 * T2 - 6.420407674999999e-11 * T3 + - 2.245552670000000e-15 * T4; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = -2.022536470000000e+04 * invT - 1.608518018000000e+01 - - 1.352134520000000e+00 * logT - 7.504100200000000e-03 * T + - 1.831602350000000e-06 * T2 - 3.113998666666667e-10 * T3 + - 2.405072490000000e-14 * T4; - } else { - // species 63: OCHO - species[63] = -2.176984660000000e+04 * invT + 1.414203476000000e+01 - - 6.126287820000000e+00 * logT - 1.878014660000000e-03 * T + - 2.366839200000000e-07 * T2 - 1.970243333333333e-11 * T3 + - 7.208382549999999e-16 * T4; - } - - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = -4.418551670000000e+04 * invT - 9.448074070000001e+00 - - 3.088397830000000e+00 * logT - 1.018800240000000e-02 * T + - 1.141295066666667e-06 * T2 + 6.068218358333333e-11 * T3 - - 2.810651080000000e-14 * T4; - } else { - // species 65: CH3OCHO - species[65] = -4.643647690000000e+04 * invT + 2.762138298000000e+01 - - 8.691235180000000e+00 * logT - 5.775156100000000e-03 * T + - 7.129708100000000e-07 * T2 - 5.854442158333334e-11 * T3 + - 2.121667760000000e-15 * T4; - } - - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -1.009903750000000e+04 * invT - 3.947536036000000e+01 + - 2.757179960000000e+00 * logT - 2.131858010000000e-02 * T + - 4.280520516666667e-06 * T2 - 5.524843399999999e-10 * T3 + - 2.655966625000000e-14 * T4; - } else { - // species 66: C3H6O1-3 - species[66] = -1.462120290000000e+04 * invT + 4.390886850000000e+01 - - 1.023639530000000e+01 * logT - 7.525735250000000e-03 * T + - 9.393942233333334e-07 * T2 - 7.770528791666667e-11 * T3 + - 2.830512205000000e-15 * T4; - } - - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = -4.003144710000000e+04 * invT - 1.723460597000000e+01 - - 1.857166930000000e+00 * logT - 1.615765660000000e-02 * T + - 4.498815033333334e-06 * T2 - 9.307873666666667e-10 * T3 + - 9.064205150000001e-14 * T4; - } else { - // species 67: HOCH2O2H - species[67] = -4.310792420000000e+04 * invT + 4.405805520000000e+01 - - 1.163038270000000e+01 * logT - 3.575668440000000e-03 * T + - 3.983917166666667e-07 * T2 - 3.048106591666667e-11 * T3 + - 1.050997620000000e-15 * T4; - } - - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = -2.116401150000000e+04 * invT - 4.521118080000000e+00 - - 4.162154060000000e+00 * logT - 6.901875550000000e-03 * T + - 5.141435150000000e-08 * T2 + 3.803590116666667e-10 * T3 - - 7.345481600000000e-14 * T4; - } else { - // species 69: CH3OCO - species[69] = -2.375255350000000e+04 * invT + 3.333168343000000e+01 - - 9.736598030000000e+00 * logT - 3.712163565000000e-03 * T + - 4.427362983333333e-07 * T2 - 3.541926191666667e-11 * T3 + - 1.259124620000000e-15 * T4; - } - - // species with midpoint at T=1412 kelvin - if (T < 1412) { - // species 71: HOCH2O2 - species[71] = -2.298661960000000e+04 * invT - 1.231864029000000e+01 - - 2.854416210000000e+00 * logT - 1.168317675000000e-02 * T + - 3.135266500000000e-06 * T2 - 6.639245958333333e-10 * T3 + - 6.817330899999999e-14 * T4; - } else { - // species 71: HOCH2O2 - species[71] = -2.494148860000000e+04 * invT + 2.646651238000000e+01 - - 9.045459380000000e+00 * logT - 3.576116865000000e-03 * T + - 3.950094600000000e-07 * T2 - 3.000695675000000e-11 * T3 + - 1.028751140000000e-15 * T4; - } - - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = -2.205318230000000e+04 * invT - 1.030948391000000e+01 - - 3.224988990000000e+00 * logT - 9.511980200000001e-03 * T + - 1.592307106666667e-06 * T2 - 1.422683200000000e-10 * T3 - - 4.274673545000000e-16 * T4; - } else { - // species 73: CH2OCHO - species[73] = -2.395554790000000e+04 * invT + 2.349743205000000e+01 - - 8.443972649999999e+00 * logT - 4.407029285000000e-03 * T + - 5.383826966666666e-07 * T2 - 4.391029091666667e-11 * T3 + - 1.584034195000000e-15 * T4; - } - - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 75: OCH2O2H - species[75] = -1.381666250000000e+04 * invT - 1.656596945000000e+01 - - 1.938230750000000e+00 * logT - 1.507328650000000e-02 * T + - 4.350885866666667e-06 * T2 - 9.121963500000000e-10 * T3 + - 8.915634600000001e-14 * T4; - } else { - // species 75: OCH2O2H - species[75] = -1.682374890000000e+04 * invT + 4.360988790000000e+01 - - 1.153982460000000e+01 * logT - 2.671457160000000e-03 * T + - 3.031315283333333e-07 * T2 - 2.349738541666666e-11 * T3 + - 8.179217400000000e-16 * T4; - } - - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = -3.867109750000000e+04 * invT - 5.420753270000001e+00 - - 4.556863670000000e+00 * logT - 1.785384185000000e-02 * T + - 3.245200900000000e-06 * T2 - 3.922461925000000e-10 * T3 + - 1.848769035000000e-14 * T4; - } else { - // species 77: C3KET21 - species[77] = -4.306579750000000e+04 * invT + 6.694836450000000e+01 - - 1.563777760000000e+01 * logT - 7.202967100000000e-03 * T + - 8.480134700000000e-07 * T2 - 6.725634325000000e-11 * T3 + - 2.376478250000000e-15 * T4; - } - - // species with midpoint at T=1452 kelvin - if (T < 1452) { - // species 78: HOCH2O - species[78] = -2.124719180000000e+04 * invT - 3.356241089999999e+00 - - 4.111831450000000e+00 * logT - 3.769253485000000e-03 * T - - 6.288956166666667e-07 * T2 + 4.489550041666667e-10 * T3 - - 7.280794350000000e-14 * T4; - } else { - // species 78: HOCH2O - species[78] = -2.255577580000000e+04 * invT + 1.303387098000000e+01 - - 6.395215150000000e+00 * logT - 3.718365215000000e-03 * T + - 4.173705900000000e-07 * T2 - 3.207330933333334e-11 * T3 + - 1.108893445000000e-15 * T4; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = -2.188666470000000e+04 * invT - 1.897220486000000e+01 - - 1.299702940000000e+00 * logT - 1.827442100000000e-02 * T + - 4.213481250000000e-06 * T2 - 7.664556691666666e-10 * T3 + - 7.068111649999999e-14 * T4; - } else { - // species 87: C2H5O2H - species[87] = -2.574086340000000e+04 * invT + 4.928253860000000e+01 - - 1.194429920000000e+01 * logT - 6.313579850000000e-03 * T + - 7.362945916666666e-07 * T2 - 5.802727941666667e-11 * T3 + - 2.041344805000000e-15 * T4; - } - - // species with midpoint at T=1674 kelvin - if (T < 1674) { - // species 89: C3H6OH - species[89] = -9.129617200000001e+03 * invT - 2.351057718000000e+01 - - 1.204943020000000e+00 * logT - 1.654289425000000e-02 * T + - 2.731560616666667e-06 * T2 - 2.650865983333333e-10 * T3 + - 3.421146440000000e-15 * T4; - } else { - // species 89: C3H6OH - species[89] = -1.201696350000000e+04 * invT + 2.881398456000000e+01 - - 9.312878160000000e+00 * logT - 8.378960600000001e-03 * T + - 9.592591333333333e-07 * T2 - 7.504869683333334e-11 * T3 + - 2.632834180000000e-15 * T4; - } - // species with midpoint at T=1397 kelvin if (T < 1397) { // species 93: HOC3H6O2 @@ -4137,19 +3874,19 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.198485910000000e-15 * T4; } - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +3.234329790000000e+03 * invT - 1.039645525000000e+01 - - 3.547211350000000e+00 * logT - 1.342114240000000e-02 * T + - 3.076770266666667e-06 * T2 - 5.590630491666667e-10 * T3 + - 4.977203085000000e-14 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -7.434335070000000e+03 * invT - 3.096486320000000e+01 + + 1.443617900000000e+00 * logT - 1.459185535000000e-02 * T + + 3.280084233333333e-06 * T2 - 5.562271458333333e-10 * T3 + + 4.510696710000000e-14 * T4; } else { - // species 95: C2H4O2H - species[95] = +9.204949990000000e+02 * invT + 3.314610220000000e+01 - - 1.041411610000000e+01 * logT - 5.176770900000000e-03 * T + - 5.680043616666666e-07 * T2 - 4.294401666666666e-11 * T3 + - 1.467216210000000e-15 * T4; + // species 99: C2H4O1-2 + species[99] = -1.040913440000000e+04 * invT + 2.298065523000000e+01 - + 6.994857630000000e+00 * logT - 5.038622950000000e-03 * T + + 5.753682200000001e-07 * T2 - 4.471426800000000e-11 * T3 + + 1.557817715000000e-15 * T4; } // species with midpoint at T=1400 kelvin @@ -4187,34 +3924,154 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.544790500000000e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -7.434335070000000e+03 * invT - 3.096486320000000e+01 + - 1.443617900000000e+00 * logT - 1.459185535000000e-02 * T + - 3.280084233333333e-06 * T2 - 5.562271458333333e-10 * T3 + - 4.510696710000000e-14 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = -7.823681190000000e+02 * invT - 1.651638838000000e+01 - + 2.877745620000000e+00 * logT - 1.870834995000000e-02 * T + + 3.934301050000000e-06 * T2 - 6.499423833333333e-10 * T3 + + 5.302128100000000e-14 * T4; + // species 15: C2H3CO + species[15] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - + 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + + 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + + 1.439857650000000e-13 * T4; + // species 49: O2CH2OCH2O2H + species[49] = -3.276287420000000e+04 * invT - 2.242509499000000e+01 - + 1.996405510000000e+00 * logT - 2.916131160000000e-02 * T + + 9.220996300000001e-06 * T2 - 2.165087833333333e-09 * T3 + + 2.385705025000000e-13 * T4; } else { - // species 99: C2H4O1-2 - species[99] = -1.040913440000000e+04 * invT + 2.298065523000000e+01 - - 6.994857630000000e+00 * logT - 5.038622950000000e-03 * T + - 5.753682200000001e-07 * T2 - 4.471426800000000e-11 * T3 + - 1.557817715000000e-15 * T4; + // species 12: C3H6OOH1-2 + species[12] = -4.203051960000000e+03 * invT + 4.484647100000000e+01 - + 1.246057630000000e+01 * logT - 7.944476299999999e-03 * T + + 8.879035099999999e-07 * T2 - 6.798489925000000e-11 * T3 + + 2.343616250000000e-15 * T4; + // species 15: C2H3CO + species[15] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - + 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + + 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + + 1.184894905000000e-15 * T4; + // species 49: O2CH2OCH2O2H + species[49] = -3.792070550000000e+04 * invT + 8.438853190000000e+01 - + 1.920380460000000e+01 * logT - 5.219742050000000e-03 * T + + 6.009715650000000e-07 * T2 - 4.698273691666667e-11 * T3 + + 1.644036070000000e-15 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = -9.436799059999999e+03 * invT - 1.461565043000000e+01 - - 2.439346470000000e+00 * logT - 2.010353190000000e-02 * T + - 4.922044650000000e-06 * T2 - 9.559633333333334e-10 * T3 + - 9.258525550000000e-14 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - + 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + + 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + + 1.539844895000000e-13 * T4; + // species 34: C3H6OOH2-2 + species[34] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - + 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + + 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + + 1.539844895000000e-13 * T4; } else { - // species 101: AC3H5OOH - species[101] = -1.331652480000000e+04 * invT + 5.687418860000000e+01 - - 1.368376930000000e+01 * logT - 6.698402450000000e-03 * T + - 7.692227183333334e-07 * T2 - 5.999907983333334e-11 * T3 + - 2.095549940000000e-15 * T4; + // species 20: C3H6OOH2-1 + species[20] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - + 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + + 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + + 2.088809865000000e-15 * T4; + // species 34: C3H6OOH2-2 + species[34] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - + 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + + 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + + 2.088809865000000e-15 * T4; + } + + // species with midpoint at T=1412 kelvin + if (T < 1412) { + // species 71: HOCH2O2 + species[71] = -2.298661960000000e+04 * invT - 1.231864029000000e+01 - + 2.854416210000000e+00 * logT - 1.168317675000000e-02 * T + + 3.135266500000000e-06 * T2 - 6.639245958333333e-10 * T3 + + 6.817330899999999e-14 * T4; + } else { + // species 71: HOCH2O2 + species[71] = -2.494148860000000e+04 * invT + 2.646651238000000e+01 - + 9.045459380000000e+00 * logT - 3.576116865000000e-03 * T + + 3.950094600000000e-07 * T2 - 3.000695675000000e-11 * T3 + + 1.028751140000000e-15 * T4; + } + + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +3.234329790000000e+03 * invT - 1.039645525000000e+01 - + 3.547211350000000e+00 * logT - 1.342114240000000e-02 * T + + 3.076770266666667e-06 * T2 - 5.590630491666667e-10 * T3 + + 4.977203085000000e-14 * T4; + } else { + // species 95: C2H4O2H + species[95] = +9.204949990000000e+02 * invT + 3.314610220000000e+01 - + 1.041411610000000e+01 * logT - 5.176770900000000e-03 * T + + 5.680043616666666e-07 * T2 - 4.294401666666666e-11 * T3 + + 1.467216210000000e-15 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 75: OCH2O2H + species[75] = -1.381666250000000e+04 * invT - 1.656596945000000e+01 - + 1.938230750000000e+00 * logT - 1.507328650000000e-02 * T + + 4.350885866666667e-06 * T2 - 9.121963500000000e-10 * T3 + + 8.915634600000001e-14 * T4; + } else { + // species 75: OCH2O2H + species[75] = -1.682374890000000e+04 * invT + 4.360988790000000e+01 - + 1.153982460000000e+01 * logT - 2.671457160000000e-03 * T + + 3.031315283333333e-07 * T2 - 2.349738541666666e-11 * T3 + + 8.179217400000000e-16 * T4; + } + + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = -4.003144710000000e+04 * invT - 1.723460597000000e+01 - + 1.857166930000000e+00 * logT - 1.615765660000000e-02 * T + + 4.498815033333334e-06 * T2 - 9.307873666666667e-10 * T3 + + 9.064205150000001e-14 * T4; + } else { + // species 67: HOCH2O2H + species[67] = -4.310792420000000e+04 * invT + 4.405805520000000e+01 - + 1.163038270000000e+01 * logT - 3.575668440000000e-03 * T + + 3.983917166666667e-07 * T2 - 3.048106591666667e-11 * T3 + + 1.050997620000000e-15 * T4; + } + + // species with midpoint at T=1452 kelvin + if (T < 1452) { + // species 78: HOCH2O + species[78] = -2.124719180000000e+04 * invT - 3.356241089999999e+00 - + 4.111831450000000e+00 * logT - 3.769253485000000e-03 * T - + 6.288956166666667e-07 * T2 + 4.489550041666667e-10 * T3 - + 7.280794350000000e-14 * T4; + } else { + // species 78: HOCH2O + species[78] = -2.255577580000000e+04 * invT + 1.303387098000000e+01 - + 6.395215150000000e+00 * logT - 3.718365215000000e-03 * T + + 4.173705900000000e-07 * T2 - 3.207330933333334e-11 * T3 + + 1.108893445000000e-15 * T4; + } + + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = -4.022427920000000e+04 * invT - 9.195499099999997e-01 - + 5.196908370000000e+00 * logT - 7.941986150000000e-03 * T - + 5.892342450000000e-08 * T2 + 5.087141025000000e-10 * T3 - + 9.733090050000001e-14 * T4; + } else { + // species 57: OCH2OCHO + species[57] = -4.336472310000000e+04 * invT + 4.539257250000000e+01 - + 1.202339160000000e+01 * logT - 4.056313295000000e-03 * T + + 4.855941033333334e-07 * T2 - 3.894503200000000e-11 * T3 + + 1.386877625000000e-15 * T4; } // species with midpoint at T=1492 kelvin @@ -4232,72 +4089,191 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.356227749999999e-16 * T4; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = -2.753282690000000e+04 * invT - 1.833183087000000e+01 - - 1.307671630000000e+00 * logT - 1.460108710000000e-02 * T + - 1.984093616666667e-06 * T2 - 5.434584058333333e-11 * T3 - - 2.338756015000000e-14 * T4; + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = -2.116401150000000e+04 * invT - 4.521118080000000e+00 - + 4.162154060000000e+00 * logT - 6.901875550000000e-03 * T + + 5.141435150000000e-08 * T2 + 3.803590116666667e-10 * T3 - + 7.345481600000000e-14 * T4; } else { - // species 107: CH3COCH3 - species[107] = -3.111674230000000e+04 * invT + 3.852554134000000e+01 - - 9.914219839999999e+00 * logT - 7.301535450000000e-03 * T + - 8.434762750000000e-07 * T2 - 6.605690458333334e-11 * T3 + - 2.313698225000000e-15 * T4; + // species 69: CH3OCO + species[69] = -2.375255350000000e+04 * invT + 3.333168343000000e+01 - + 9.736598030000000e+00 * logT - 3.712163565000000e-03 * T + + 4.427362983333333e-07 * T2 - 3.541926191666667e-11 * T3 + + 1.259124620000000e-15 * T4; } -} -// compute the a/(RT) at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -helmholtz(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; - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = -4.395261830000000e+04 * invT + 3.541263520000000e+00 - + 6.081808010000000e+00 * logT - 6.438417950000000e-03 * T - + 3.406990300000000e-07 * T2 + 5.084624341666666e-10 * T3 - + 8.991027950000001e-14 * T4; + } else { + // species 61: HOCH2OCO + species[61] = -4.655757430000000e+04 * invT + 3.997726560000000e+01 - + 1.137373910000000e+01 * logT - 4.088319490000000e-03 * T + + 4.867233683333334e-07 * T2 - 3.889130133333334e-11 * T3 + + 1.381384115000000e-15 * T4; + } - // species with no change at a midpoint T - // species 0: H - species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; - // species 116: AR - species[116] = -7.45375000e+02 * invT - 2.86600100e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + // species with midpoint at T=1674 kelvin + if (T < 1674) { + // species 89: C3H6OH + species[89] = -9.129617200000001e+03 * invT - 2.351057718000000e+01 - + 1.204943020000000e+00 * logT - 1.654289425000000e-02 * T + + 2.731560616666667e-06 * T2 - 2.650865983333333e-10 * T3 + + 3.421146440000000e-15 * T4; + } else { + // species 89: C3H6OH + species[89] = -1.201696350000000e+04 * invT + 2.881398456000000e+01 - + 9.312878160000000e+00 * logT - 8.378960600000001e-03 * T + + 9.592591333333333e-07 * T2 - 7.504869683333334e-11 * T3 + + 2.632834180000000e-15 * T4; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = -1.01252100e+03 * invT + 5.59221800e+00 - - 3.29812400e+00 * logT - 4.12472100e-04 * T + - 1.35716917e-07 * T2 + 7.89619500e-12 * T3 - - 2.06743600e-14 * T4; - // species 2: C - species[2] = +8.54587800e+04 * invT - 3.25487400e+00 - - 2.49858500e+00 * logT - 4.04288850e-05 * T + - 4.49616167e-08 * T2 - 2.53394083e-11 * T3 + - 5.53326000e-15 * T4; - // species 4: C3H2 - species[4] = +6.35042100e+04 * invT - 6.70273200e+00 - - 3.16671400e+00 * logT - 1.24128600e-02 * T + - 7.65272833e-06 * T2 - 3.55668250e-09 * T3 + - 7.41076000e-13 * T4; - // species 5: O - species[5] = +2.91476400e+04 * invT - 1.01756600e+00 - - 2.94642900e+00 * logT + 8.19083000e-04 * T - - 4.03505333e-07 * T2 + 1.33570250e-10 * T3 - - 1.94534800e-14 * T4; - // species 6: CH - species[6] = +7.04525900e+04 * invT - 1.13138600e+00 - - 3.20020200e+00 * logT - 1.03643800e-03 * T + - 8.55738500e-07 * T2 - 4.77824167e-10 * T3 + - 9.77766500e-14 * T4; - // species 9: O2 - species[9] = -1.00524900e+03 * invT - 3.82180200e+00 - + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = -4.418551670000000e+04 * invT - 9.448074070000001e+00 - + 3.088397830000000e+00 * logT - 1.018800240000000e-02 * T + + 1.141295066666667e-06 * T2 + 6.068218358333333e-11 * T3 - + 2.810651080000000e-14 * T4; + } else { + // species 65: CH3OCHO + species[65] = -4.643647690000000e+04 * invT + 2.762138298000000e+01 - + 8.691235180000000e+00 * logT - 5.775156100000000e-03 * T + + 7.129708100000000e-07 * T2 - 5.854442158333334e-11 * T3 + + 2.121667760000000e-15 * T4; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = -2.022536470000000e+04 * invT - 1.608518018000000e+01 - + 1.352134520000000e+00 * logT - 7.504100200000000e-03 * T + + 1.831602350000000e-06 * T2 - 3.113998666666667e-10 * T3 + + 2.405072490000000e-14 * T4; + } else { + // species 63: OCHO + species[63] = -2.176984660000000e+04 * invT + 1.414203476000000e+01 - + 6.126287820000000e+00 * logT - 1.878014660000000e-03 * T + + 2.366839200000000e-07 * T2 - 1.970243333333333e-11 * T3 + + 7.208382549999999e-16 * T4; + } + + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +3.452644480000000e+03 * invT + 8.746285399999998e-01 - + 3.418962260000000e+00 * logT - 1.596279005000000e-04 * T + + 5.138211950000001e-08 * T2 - 3.036729116666666e-11 * T3 + + 5.009773950000000e-15 * T4; + } else { + // species 13: OH + species[13] = +3.699497200000000e+03 * invT - 2.933807850000000e+00 - + 2.853760400000000e+00 * logT - 5.149716700000000e-04 * T + + 3.877774616666667e-08 * T2 - 1.614589200000000e-12 * T3 + + 1.578799235000000e-17 * T4; + } + + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = -1.923772120000000e+04 * invT - 9.109113510000000e+00 - + 3.258893390000000e+00 * logT - 1.110731795000000e-02 * T + + 1.297593900000000e-06 * T2 + 2.012367983333334e-11 * T3 - + 2.259572480000000e-14 * T4; + } else { + // species 45: CH3OCH2O + species[45] = -2.137624440000000e+04 * invT + 2.618012075000000e+01 - + 8.602618450000000e+00 * logT - 6.788609750000000e-03 * T + + 8.077693366666668e-07 * T2 - 6.481384941666667e-11 * T3 + + 2.313168120000000e-15 * T4; + } + + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = -2.205318230000000e+04 * invT - 1.030948391000000e+01 - + 3.224988990000000e+00 * logT - 9.511980200000001e-03 * T + + 1.592307106666667e-06 * T2 - 1.422683200000000e-10 * T3 - + 4.274673545000000e-16 * T4; + } else { + // species 73: CH2OCHO + species[73] = -2.395554790000000e+04 * invT + 2.349743205000000e+01 - + 8.443972649999999e+00 * logT - 4.407029285000000e-03 * T + + 5.383826966666666e-07 * T2 - 4.391029091666667e-11 * T3 + + 1.584034195000000e-15 * T4; + } + + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -1.009903750000000e+04 * invT - 3.947536036000000e+01 + + 2.757179960000000e+00 * logT - 2.131858010000000e-02 * T + + 4.280520516666667e-06 * T2 - 5.524843399999999e-10 * T3 + + 2.655966625000000e-14 * T4; + } else { + // species 66: C3H6O1-3 + species[66] = -1.462120290000000e+04 * invT + 4.390886850000000e+01 - + 1.023639530000000e+01 * logT - 7.525735250000000e-03 * T + + 9.393942233333334e-07 * T2 - 7.770528791666667e-11 * T3 + + 2.830512205000000e-15 * T4; + } +} + +// compute the a/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +helmholtz(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; + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // species with no change across T + // species 0: H + species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT; + // species 115: HE + species[115] = + -7.45375000e+02 * invT + 5.84651100e-01 - 2.50000000e+00 * logT; + // species 116: AR + species[116] = + -7.45375000e+02 * invT - 2.86600100e+00 - 2.50000000e+00 * logT; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = -1.01252100e+03 * invT + 5.59221800e+00 - + 3.29812400e+00 * logT - 4.12472100e-04 * T + + 1.35716917e-07 * T2 + 7.89619500e-12 * T3 - + 2.06743600e-14 * T4; + // species 2: C + species[2] = +8.54587800e+04 * invT - 3.25487400e+00 - + 2.49858500e+00 * logT - 4.04288850e-05 * T + + 4.49616167e-08 * T2 - 2.53394083e-11 * T3 + + 5.53326000e-15 * T4; + // species 4: C3H2 + species[4] = +6.35042100e+04 * invT - 6.70273200e+00 - + 3.16671400e+00 * logT - 1.24128600e-02 * T + + 7.65272833e-06 * T2 - 3.55668250e-09 * T3 + + 7.41076000e-13 * T4; + // species 5: O + species[5] = +2.91476400e+04 * invT - 1.01756600e+00 - + 2.94642900e+00 * logT + 8.19083000e-04 * T - + 4.03505333e-07 * T2 + 1.33570250e-10 * T3 - + 1.94534800e-14 * T4; + // species 6: CH + species[6] = +7.04525900e+04 * invT - 1.13138600e+00 - + 3.20020200e+00 * logT - 1.03643800e-03 * T + + 8.55738500e-07 * T2 - 4.77824167e-10 * T3 + + 9.77766500e-14 * T4; + // species 9: O2 + species[9] = -1.00524900e+03 * invT - 3.82180200e+00 - 3.21293600e+00 * logT - 5.63743000e-04 * T + 9.59358333e-08 * T2 - 1.09489750e-10 * T3 + 4.38427700e-14 * T4; @@ -4431,11 +4407,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 4.75420000e+00 * logT - 5.54014000e-03 * T - 4.65553833e-08 * T2 + 4.56601000e-10 * T3 - 9.74814500e-14 * T4; - // species 115: HE - species[115] = -7.45375000e+02 * invT + 5.84651200e-01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 117: N2 species[117] = -1.02090000e+03 * invT - 1.65169500e+00 - 3.29867700e+00 * logT - 7.04120000e-04 * T + @@ -4602,11 +4573,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.83104700e+00 * logT - 2.17859750e-03 * T + 6.84844500e-08 * T2 + 1.97393583e-11 * T3 - 2.18826000e-15 * T4; - // species 115: HE - species[115] = -7.45375000e+02 * invT + 5.84651100e-01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 117: N2 species[117] = -9.22797700e+02 * invT - 4.05388800e+00 - 2.92664000e+00 * logT - 7.43988500e-04 * T + @@ -4614,19 +4580,29 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = -3.88687178e+04 * invT - 4.55136369e+00 - - 4.94789761e+00 * logT - 1.80237216e-02 * T + - 3.69533222e-06 * T2 - 5.81914062e-10 * T3 + - 4.60634630e-14 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = -2.32810894e+04 * invT - 1.62240952e+01 - + 1.50763450e+00 * logT - 1.19957114e-02 * T + + 1.44818417e-06 * T2 + 8.05696468e-12 * T3 - + 2.44659680e-14 * T4; + // species 55: O2CHO + species[55] = -1.73599383e+04 * invT - 8.82015521e+00 - + 3.96059309e+00 * logT - 5.30011395e-03 * T + + 8.76188918e-07 * T2 - 8.47639383e-11 * T3 + + 1.43743801e-15 * T4; } else { - // species 3: CH3COCH2O2H - species[3] = -4.27564444e+04 * invT + 6.19756594e+01 - - 1.52372810e+01 * logT - 7.20573255e-03 * T + - 8.35483348e-07 * T2 - 6.55892691e-11 * T3 + - 2.30112892e-15 * T4; + // species 26: CH3OCH3 + species[26] = -2.61982700e+04 * invT + 2.87965478e+01 - + 8.27745836e+00 * logT - 6.60677695e-03 * T + + 7.55440603e-07 * T2 - 5.87763756e-11 * T3 + + 2.04966641e-15 * T4; + // species 55: O2CHO + species[55] = -1.87027618e+04 * invT + 1.27362235e+01 - + 7.24075139e+00 * logT - 2.31656476e-03 * T + + 2.72823325e-07 * T2 - 2.16422244e-11 * T3 + + 7.64823495e-16 * T4; } // species with midpoint at T=1370 kelvin @@ -4644,129 +4620,84 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.08140524e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +9.58217784e+03 * invT - 2.13583963e+01 - - 1.19822582e+00 * logT - 1.52789918e-02 * T + - 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + - 2.09927281e-14 * T4; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = -3.86710975e+04 * invT - 6.42075327e+00 - + 4.55686367e+00 * logT - 1.78538418e-02 * T + + 3.24520090e-06 * T2 - 3.92246192e-10 * T3 + + 1.84876903e-14 * T4; } else { - // species 8: C3H5O - species[8] = +6.26560810e+03 * invT + 3.70206794e+01 - - 1.02551752e+01 * logT - 5.74918600e-03 * T + - 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + - 1.69278961e-15 * T4; + // species 77: C3KET21 + species[77] = -4.30657975e+04 * invT + 6.59483645e+01 - + 1.56377776e+01 * logT - 7.20296710e-03 * T + + 8.48013470e-07 * T2 - 6.72563432e-11 * T3 + + 2.37647825e-15 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -1.12345534e+04 * invT - 2.21901604e+01 + - 2.52854344e-02 * logT - 1.20382377e-02 * T + - 1.86489120e-06 * T2 - 1.73617417e-10 * T3 + - 2.64934308e-15 * T4; - // species 16: C3H6OOH1-3 - species[16] = -1.68779168e+02 * invT - 2.05207475e+01 - - 1.88331465e+00 * logT - 2.20078026e-02 * T + - 5.13097437e-06 * T2 - 9.43457183e-10 * T3 + - 8.76615920e-14 * T4; - // species 46: NC3H7O2 - species[46] = -7.93745567e+03 * invT - 1.78009599e+01 - - 2.10731492e+00 * logT - 1.98082493e-02 * T + - 4.15819332e-06 * T2 - 7.16208583e-10 * T3 + - 6.56201650e-14 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = -5.69663063e+03 * invT - 1.16626960e+01 - + 2.93313946e+00 * logT - 1.23713956e-02 * T + + 2.02036672e-06 * T2 - 1.95584207e-10 * T3 + + 2.63421669e-15 * T4; + // species 84: IC3H7 + species[84] = +9.08600357e+03 * invT - 1.82626780e+01 - + 1.56896579e+00 * logT - 1.20745612e-02 * T + + 8.02457882e-07 * T2 + 2.71282672e-10 * T3 - + 6.25357460e-14 * T4; } else { - // species 10: C2H6 - species[10] = -1.37500014e+04 * invT + 1.81149589e+01 - - 6.10683385e+00 * logT - 6.46181805e-03 * T + - 7.37545327e-07 * T2 - 5.72826438e-11 * T3 + - 1.99450866e-15 * T4; - // species 16: C3H6OOH1-3 - species[16] = -4.77342863e+03 * invT + 6.14866056e+01 - - 1.46881564e+01 * logT - 7.49706000e-03 * T + - 8.73427508e-07 * T2 - 6.87885593e-11 * T3 + - 2.41879476e-15 * T4; - // species 46: NC3H7O2 - species[46] = -1.19194652e+04 * invT + 5.01676356e+01 - - 1.26327059e+01 * logT - 8.49553630e-03 * T + - 9.81444788e-07 * T2 - 7.68496163e-11 * T3 + - 2.69115337e-15 * T4; + // species 22: C2H5CO + species[22] = -8.47292283e+03 * invT + 3.38023396e+01 - + 9.87881997e+00 * logT - 5.87578380e-03 * T + + 6.67691538e-07 * T2 - 5.17375514e-11 * T3 + + 1.79917613e-15 * T4; + // species 84: IC3H7 + species[84] = +6.05301959e+03 * invT + 2.61386758e+01 - + 8.13395737e+00 * logT - 7.92456845e-03 * T + + 9.05061663e-07 * T2 - 7.03301668e-11 * T3 + + 2.44985829e-15 * T4; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = -1.16521584e+04 * invT - 2.35954728e+01 - - 2.92355162e-01 * logT - 1.77160709e-02 * T + - 4.91560540e-06 * T2 - 1.06750103e-09 * T3 + - 1.13072054e-13 * T4; - // species 37: CH2OCH2O2H - species[37] = -1.44293306e+04 * invT - 1.61609700e+01 - - 2.52895507e+00 * logT - 2.12064145e-02 * T + - 6.22343977e-06 * T2 - 1.38866111e-09 * T3 + - 1.48221656e-13 * T4; - } else { - // species 11: C2H3CHO - species[11] = -1.49630281e+04 * invT + 4.01420020e+01 - - 1.04184959e+01 * logT - 4.74481661e-03 * T + - 5.48850882e-07 * T2 - 4.30232669e-11 * T3 + - 1.50793646e-15 * T4; - // species 37: CH2OCH2O2H - species[37] = -1.84114867e+04 * invT + 6.26898401e+01 - - 1.51191783e+01 * logT - 4.61859441e-03 * T + - 5.31879175e-07 * T2 - 4.15928898e-11 * T3 + - 1.45581244e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = -7.82368119e+02 * invT - 1.75163884e+01 - - 2.87774562e+00 * logT - 1.87083500e-02 * T + - 3.93430105e-06 * T2 - 6.49942383e-10 * T3 + - 5.30212810e-14 * T4; - // species 15: C2H3CO - species[15] = +4.25770215e+03 * invT - 1.69002345e+01 - - 1.36242013e+00 * logT - 1.57636986e-02 * T + - 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + - 1.43985765e-13 * T4; - // species 49: O2CH2OCH2O2H - species[49] = -3.27628742e+04 * invT - 2.34250950e+01 - - 1.99640551e+00 * logT - 2.91613116e-02 * T + - 9.22099630e-06 * T2 - 2.16508783e-09 * T3 + - 2.38570502e-13 * T4; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = -2.75328269e+04 * invT - 1.93318309e+01 - + 1.30767163e+00 * logT - 1.46010871e-02 * T + + 1.98409362e-06 * T2 - 5.43458406e-11 * T3 - + 2.33875602e-14 * T4; } else { - // species 12: C3H6OOH1-2 - species[12] = -4.20305196e+03 * invT + 4.38464710e+01 - - 1.24605763e+01 * logT - 7.94447630e-03 * T + - 8.87903510e-07 * T2 - 6.79848992e-11 * T3 + - 2.34361625e-15 * T4; - // species 15: C2H3CO - species[15] = +1.92969514e+03 * invT + 3.24639464e+01 - - 9.37467676e+00 * logT - 3.95648450e-03 * T + - 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + - 1.18489490e-15 * T4; - // species 49: O2CH2OCH2O2H - species[49] = -3.79207055e+04 * invT + 8.33885319e+01 - - 1.92038046e+01 * logT - 5.21974205e-03 * T + - 6.00971565e-07 * T2 - 4.69827369e-11 * T3 + - 1.64403607e-15 * T4; + // species 107: CH3COCH3 + species[107] = -3.11167423e+04 * invT + 3.75255413e+01 - + 9.91421984e+00 * logT - 7.30153545e-03 * T + + 8.43476275e-07 * T2 - 6.60569046e-11 * T3 + + 2.31369823e-15 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.45264448e+03 * invT - 1.25371460e-01 - - 3.41896226e+00 * logT - 1.59627901e-04 * T + - 5.13821195e-08 * T2 - 3.03672912e-11 * T3 + - 5.00977395e-15 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = -1.18844240e+03 * invT - 9.69340755e+00 - + 2.91327415e+00 * logT - 1.01682329e-02 * T + + 1.59952057e-06 * T2 - 1.72898771e-10 * T3 + + 8.56716810e-15 * T4; + // species 59: HOCHO + species[59] = -4.64616504e+04 * invT - 1.68530979e+01 - + 1.43548185e+00 * logT - 8.16815080e-03 * T + + 1.77095702e-06 * T2 - 2.76777481e-10 * T3 + + 2.01088051e-14 * T4; } else { - // species 13: OH - species[13] = +3.69949720e+03 * invT - 3.93380785e+00 - - 2.85376040e+00 * logT - 5.14971670e-04 * T + - 3.87777462e-08 * T2 - 1.61458920e-12 * T3 + - 1.57879924e-17 * T4; + // species 30: CH3OCH2 + species[30] = -3.41941605e+03 * invT + 2.50364640e+01 - + 8.17137842e+00 * logT - 5.50430905e-03 * T + + 6.37253795e-07 * T2 - 4.99697668e-11 * T3 + + 1.75158756e-15 * T4; + // species 59: HOCHO + species[59] = -4.83995400e+04 * invT + 1.69978099e+01 - + 6.68733013e+00 * logT - 2.57144684e-03 * T + + 3.03730855e-07 * T2 - 2.41432636e-11 * T3 + + 8.54460995e-16 * T4; } // species with midpoint at T=1378 kelvin @@ -4794,124 +4725,79 @@ helmholtz(amrex::Real* species, const amrex::Real T) 7.97976160e-16 * T4; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = -1.89377918e+03 * invT - 1.89258887e+01 - - 2.09193950e+00 * logT - 2.34610197e-02 * T + - 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + - 1.53984489e-13 * T4; - // species 34: C3H6OOH2-2 - species[34] = -1.89377918e+03 * invT - 1.89258887e+01 - - 2.09193950e+00 * logT - 2.34610197e-02 * T + - 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + - 1.53984489e-13 * T4; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -1.22953761e+04 * invT - 3.10666641e+01 + + 1.21988153e+00 * logT - 2.14289386e-02 * T + + 5.29217082e-06 * T2 - 1.01469780e-09 * T3 + + 9.70771515e-14 * T4; + // species 74: C3KET13 + species[74] = -3.48902671e+04 * invT - 1.16558792e+01 - + 3.55241022e+00 * logT - 2.09360135e-02 * T + + 4.90917283e-06 * T2 - 9.16524167e-10 * T3 + + 8.75229885e-14 * T4; + // species 85: C3H52-13OOH + species[85] = -1.22759164e+04 * invT - 1.17141985e+01 - + 4.12253742e+00 * logT - 2.59776805e-02 * T + + 6.39556212e-06 * T2 - 1.21543031e-09 * T3 + + 1.14910268e-13 * T4; + // species 113: CH3COCH2O2 + species[113] = -2.06679464e+04 * invT - 2.59005810e-01 - + 5.95535468e+00 * logT - 1.35127603e-02 * T + + 2.28975052e-06 * T2 - 2.94779876e-10 * T3 + + 2.01961278e-14 * T4; } else { - // species 20: C3H6OOH2-1 - species[20] = -5.67381620e+03 * invT + 5.67934218e+01 - - 1.42163221e+01 * logT - 7.16912250e-03 * T + - 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + - 2.08880987e-15 * T4; - // species 34: C3H6OOH2-2 - species[34] = -5.67381620e+03 * invT + 5.67934218e+01 - - 1.42163221e+01 * logT - 7.16912250e-03 * T + - 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + - 2.08880987e-15 * T4; + // species 62: C3H6O1-2 + species[62] = -1.69739189e+04 * invT + 5.32719324e+01 - + 1.19825289e+01 * logT - 6.19823480e-03 * T + + 7.31856355e-07 * T2 - 5.81592652e-11 * T3 + + 2.05792563e-15 * T4; + // species 74: C3KET13 + species[74] = -3.93774829e+04 * invT + 6.74976820e+01 - + 1.58927479e+01 * logT - 7.04954615e-03 * T + + 8.26864752e-07 * T2 - 6.54160165e-11 * T3 + + 2.30744464e-15 * T4; + // species 85: C3H52-13OOH + species[85] = -1.80085066e+04 * invT + 9.15506226e+01 - + 2.02817964e+01 * logT - 7.40777155e-03 * T + + 8.75838977e-07 * T2 - 6.96636211e-11 * T3 + + 2.46654458e-15 * T4; + // species 113: CH3COCH2O2 + species[113] = -2.34798669e+04 * invT + 4.44846141e+01 - + 1.27690342e+01 * logT - 7.12774140e-03 * T + + 8.21369102e-07 * T2 - 6.42040767e-11 * T3 + + 2.24555267e-15 * T4; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = -5.69663063e+03 * invT - 1.16626960e+01 - - 2.93313946e+00 * logT - 1.23713956e-02 * T + - 2.02036672e-06 * T2 - 1.95584207e-10 * T3 + - 2.63421669e-15 * T4; - // species 84: IC3H7 - species[84] = +9.08600357e+03 * invT - 1.82626780e+01 - - 1.56896579e+00 * logT - 1.20745612e-02 * T + - 8.02457882e-07 * T2 + 2.71282672e-10 * T3 - - 6.25357460e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +9.58217784e+03 * invT - 2.13583963e+01 - + 1.19822582e+00 * logT - 1.52789918e-02 * T + + 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + + 2.09927281e-14 * T4; } else { - // species 22: C2H5CO - species[22] = -8.47292283e+03 * invT + 3.38023396e+01 - - 9.87881997e+00 * logT - 5.87578380e-03 * T + - 6.67691538e-07 * T2 - 5.17375514e-11 * T3 + - 1.79917613e-15 * T4; - // species 84: IC3H7 - species[84] = +6.05301959e+03 * invT + 2.61386758e+01 - - 8.13395737e+00 * logT - 7.92456845e-03 * T + - 9.05061663e-07 * T2 - 7.03301668e-11 * T3 + - 2.44985829e-15 * T4; + // species 8: C3H5O + species[8] = +6.26560810e+03 * invT + 3.70206794e+01 - + 1.02551752e+01 * logT - 5.74918600e-03 * T + + 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + + 1.69278961e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = -2.08829371e+04 * invT - 1.85028297e+01 - - 2.65196584e+00 * logT - 2.87319075e-02 * T + - 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + - 1.84393693e-13 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = -2.08829371e+04 * invT - 1.85028297e+01 - - 2.65196584e+00 * logT - 2.87319075e-02 * T + - 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + - 1.84393693e-13 * T4; - // species 81: C3H51-23OOH - species[81] = -1.31353414e+04 * invT - 2.05481828e+01 - - 2.55619708e+00 * logT - 3.06752243e-02 * T + - 8.72008985e-06 * T2 - 1.90173358e-09 * T3 + - 2.01115754e-13 * T4; - // species 88: NC3H7 - species[88] = +1.04955773e+04 * invT - 2.38344509e+01 - - 4.89680103e-01 * logT - 1.58872692e-02 * T + - 2.82367918e-06 * T2 - 3.56019082e-10 * T3 + - 1.94053035e-14 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = -3.88687178e+04 * invT - 4.55136369e+00 - + 4.94789761e+00 * logT - 1.80237216e-02 * T + + 3.69533222e-06 * T2 - 5.81914062e-10 * T3 + + 4.60634630e-14 * T4; } else { - // species 23: C3H6OOH1-2O2 - species[23] = -2.64412115e+04 * invT + 8.59272095e+01 - - 1.91759159e+01 * logT - 7.99285065e-03 * T + - 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + - 2.60438520e-15 * T4; - // species 31: C3H6OOH2-1O2 - species[31] = -2.64412115e+04 * invT + 8.59272095e+01 - - 1.91759159e+01 * logT - 7.99285065e-03 * T + - 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + - 2.60438520e-15 * T4; - // species 81: C3H51-23OOH - species[81] = -1.92864584e+04 * invT + 9.72014730e+01 - - 2.12378169e+01 * logT - 6.97597980e-03 * T + - 8.24232037e-07 * T2 - 6.55317824e-11 * T3 + - 2.31962782e-15 * T4; - // species 88: NC3H7 - species[88] = +7.21999864e+03 * invT + 3.07809712e+01 - - 8.87891888e+00 * logT - 7.59630330e-03 * T + - 8.66369500e-07 * T2 - 6.72583079e-11 * T3 + - 2.34122355e-15 * T4; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = -2.32810894e+04 * invT - 1.62240952e+01 - - 1.50763450e+00 * logT - 1.19957114e-02 * T + - 1.44818417e-06 * T2 + 8.05696468e-12 * T3 - - 2.44659680e-14 * T4; - // species 55: O2CHO - species[55] = -1.73599383e+04 * invT - 8.82015521e+00 - - 3.96059309e+00 * logT - 5.30011395e-03 * T + - 8.76188918e-07 * T2 - 8.47639383e-11 * T3 + - 1.43743801e-15 * T4; - } else { - // species 26: CH3OCH3 - species[26] = -2.61982700e+04 * invT + 2.87965478e+01 - - 8.27745836e+00 * logT - 6.60677695e-03 * T + - 7.55440603e-07 * T2 - 5.87763756e-11 * T3 + - 2.04966641e-15 * T4; - // species 55: O2CHO - species[55] = -1.87027618e+04 * invT + 1.27362235e+01 - - 7.24075139e+00 * logT - 2.31656476e-03 * T + - 2.72823325e-07 * T2 - 2.16422244e-11 * T3 + - 7.64823495e-16 * T4; + // species 3: CH3COCH2O2H + species[3] = -4.27564444e+04 * invT + 6.19756594e+01 - + 1.52372810e+01 * logT - 7.20573255e-03 * T + + 8.35483348e-07 * T2 - 6.55892691e-11 * T3 + + 2.30112892e-15 * T4; } // species with midpoint at T=1382 kelvin @@ -4949,64 +4835,54 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.79107509e-15 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = -1.18844240e+03 * invT - 9.69340755e+00 - - 2.91327415e+00 * logT - 1.01682329e-02 * T + - 1.59952057e-06 * T2 - 1.72898771e-10 * T3 + - 8.56716810e-15 * T4; - // species 59: HOCHO - species[59] = -4.64616504e+04 * invT - 1.68530979e+01 - - 1.43548185e+00 * logT - 8.16815080e-03 * T + - 1.77095702e-06 * T2 - 2.76777481e-10 * T3 + - 2.01088051e-14 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = -2.18866647e+04 * invT - 1.99722049e+01 - + 1.29970294e+00 * logT - 1.82744210e-02 * T + + 4.21348125e-06 * T2 - 7.66455669e-10 * T3 + + 7.06811165e-14 * T4; } else { - // species 30: CH3OCH2 - species[30] = -3.41941605e+03 * invT + 2.50364640e+01 - - 8.17137842e+00 * logT - 5.50430905e-03 * T + - 6.37253795e-07 * T2 - 4.99697668e-11 * T3 + - 1.75158756e-15 * T4; - // species 59: HOCHO - species[59] = -4.83995400e+04 * invT + 1.69978099e+01 - - 6.68733013e+00 * logT - 2.57144684e-03 * T + - 3.03730855e-07 * T2 - 2.41432636e-11 * T3 + - 8.54460995e-16 * T4; + // species 87: C2H5O2H + species[87] = -2.57408634e+04 * invT + 4.82825386e+01 - + 1.19442992e+01 * logT - 6.31357985e-03 * T + + 7.36294592e-07 * T2 - 5.80272794e-11 * T3 + + 2.04134481e-15 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = -1.94940940e+04 * invT - 1.79360640e+01 - - 2.21029612e+00 * logT - 1.84438727e-02 * T + - 4.70935925e-06 * T2 - 9.64421108e-10 * T3 + - 9.85652350e-14 * T4; - // species 42: IC3H7O2H - species[42] = -2.71048486e+04 * invT - 2.45622409e+01 - - 5.19265570e-01 * logT - 2.66055614e-02 * T + - 6.75261487e-06 * T2 - 1.36122261e-09 * T3 + - 1.36875617e-13 * T4; - // species 72: C2H5O - species[72] = -3.35252925e+03 * invT - 2.33135171e+01 - - 4.94420708e-01 * logT - 1.35887217e-02 * T + - 2.76515017e-06 * T2 - 4.29336833e-10 * T3 + - 3.24248457e-14 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -1.12345534e+04 * invT - 2.21901604e+01 + + 2.52854344e-02 * logT - 1.20382377e-02 * T + + 1.86489120e-06 * T2 - 1.73617417e-10 * T3 + + 2.64934308e-15 * T4; + // species 16: C3H6OOH1-3 + species[16] = -1.68779168e+02 * invT - 2.05207475e+01 - + 1.88331465e+00 * logT - 2.20078026e-02 * T + + 5.13097437e-06 * T2 - 9.43457183e-10 * T3 + + 8.76615920e-14 * T4; + // species 46: NC3H7O2 + species[46] = -7.93745567e+03 * invT - 1.78009599e+01 - + 2.10731492e+00 * logT - 1.98082493e-02 * T + + 4.15819332e-06 * T2 - 7.16208583e-10 * T3 + + 6.56201650e-14 * T4; } else { - // species 33: CH3OCH2O2 - species[33] = -2.29679238e+04 * invT + 4.67989874e+01 - - 1.24249729e+01 * logT - 5.93529930e-03 * T + - 6.79844220e-07 * T2 - 5.29425674e-11 * T3 + - 1.84713933e-15 * T4; - // species 42: IC3H7O2H - species[42] = -3.23268564e+04 * invT + 7.18781547e+01 - - 1.57046391e+01 * logT - 8.29622580e-03 * T + - 9.62084890e-07 * T2 - 7.55377558e-11 * T3 + - 2.65042056e-15 * T4; - // species 72: C2H5O - species[72] = -6.07274953e+03 * invT + 2.42150767e+01 - - 7.87339772e+00 * logT - 5.65364535e-03 * T + - 6.40702368e-07 * T2 - 4.95345088e-11 * T3 + - 1.71947269e-15 * T4; + // species 10: C2H6 + species[10] = -1.37500014e+04 * invT + 1.81149589e+01 - + 6.10683385e+00 * logT - 6.46181805e-03 * T + + 7.37545327e-07 * T2 - 5.72826438e-11 * T3 + + 1.99450866e-15 * T4; + // species 16: C3H6OOH1-3 + species[16] = -4.77342863e+03 * invT + 6.14866056e+01 - + 1.46881564e+01 * logT - 7.49706000e-03 * T + + 8.73427508e-07 * T2 - 6.87885593e-11 * T3 + + 2.41879476e-15 * T4; + // species 46: NC3H7O2 + species[46] = -1.19194652e+04 * invT + 5.01676356e+01 - + 1.26327059e+01 * logT - 8.49553630e-03 * T + + 9.81444788e-07 * T2 - 7.68496163e-11 * T3 + + 2.69115337e-15 * T4; } // species with midpoint at T=1385 kelvin @@ -5034,54 +4910,74 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.19503665e-15 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = -3.65363161e+04 * invT - 2.29354328e+01 - - 1.19855761e+00 * logT - 2.29530382e-02 * T + - 6.10420700e-06 * T2 - 1.24432475e-09 * T3 + - 1.23028723e-13 * T4; - // species 79: SC2H4OH - species[79] = -8.62161551e+03 * invT - 1.56837661e+01 - - 1.91496477e+00 * logT - 1.22846573e-02 * T + - 2.71792332e-06 * T2 - 5.10235301e-10 * T3 + - 5.03921815e-14 * T4; - // species 83: O2C2H4OH - species[83] = -2.30857785e+04 * invT - 9.72981675e+00 - - 4.11839445e+00 * logT - 1.36120316e-02 * T + - 2.68040717e-06 * T2 - 4.30861173e-10 * T3 + - 3.65805084e-14 * T4; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = -2.08829371e+04 * invT - 1.85028297e+01 - + 2.65196584e+00 * logT - 2.87319075e-02 * T + + 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + + 1.84393693e-13 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = -2.08829371e+04 * invT - 1.85028297e+01 - + 2.65196584e+00 * logT - 2.87319075e-02 * T + + 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + + 1.84393693e-13 * T4; + // species 81: C3H51-23OOH + species[81] = -1.31353414e+04 * invT - 2.05481828e+01 - + 2.55619708e+00 * logT - 3.06752243e-02 * T + + 8.72008985e-06 * T2 - 1.90173358e-09 * T3 + + 2.01115754e-13 * T4; + // species 88: NC3H7 + species[88] = +1.04955773e+04 * invT - 2.38344509e+01 - + 4.89680103e-01 * logT - 1.58872692e-02 * T + + 2.82367918e-06 * T2 - 3.56019082e-10 * T3 + + 1.94053035e-14 * T4; } else { - // species 41: CH3OCH2O2H - species[41] = -4.11001068e+04 * invT + 6.38923701e+01 - - 1.49370964e+01 * logT - 5.97329145e-03 * T + - 6.87910598e-07 * T2 - 5.37852158e-11 * T3 + - 1.88213970e-15 * T4; - // species 79: SC2H4OH - species[79] = -1.07534311e+04 * invT + 2.21848154e+01 - - 7.83524517e+00 * logT - 5.44040990e-03 * T + - 6.14490212e-07 * T2 - 4.73834467e-11 * T3 + - 1.64144475e-15 * T4; - // species 83: O2C2H4OH - species[83] = -2.55911274e+04 * invT + 3.30687612e+01 - - 1.07432659e+01 * logT - 6.54788935e-03 * T + - 7.42283480e-07 * T2 - 5.73790615e-11 * T3 + - 1.99115056e-15 * T4; + // species 23: C3H6OOH1-2O2 + species[23] = -2.64412115e+04 * invT + 8.59272095e+01 - + 1.91759159e+01 * logT - 7.99285065e-03 * T + + 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + + 2.60438520e-15 * T4; + // species 31: C3H6OOH2-1O2 + species[31] = -2.64412115e+04 * invT + 8.59272095e+01 - + 1.91759159e+01 * logT - 7.99285065e-03 * T + + 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + + 2.60438520e-15 * T4; + // species 81: C3H51-23OOH + species[81] = -1.92864584e+04 * invT + 9.72014730e+01 - + 2.12378169e+01 * logT - 6.97597980e-03 * T + + 8.24232037e-07 * T2 - 6.55317824e-11 * T3 + + 2.31962782e-15 * T4; + // species 88: NC3H7 + species[88] = +7.21999864e+03 * invT + 3.07809712e+01 - + 8.87891888e+00 * logT - 7.59630330e-03 * T + + 8.66369500e-07 * T2 - 6.72583079e-11 * T3 + + 2.34122355e-15 * T4; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = -1.92377212e+04 * invT - 1.01091135e+01 - - 3.25889339e+00 * logT - 1.11073180e-02 * T + - 1.29759390e-06 * T2 + 2.01236798e-11 * T3 - - 2.25957248e-14 * T4; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = -5.80629934e+04 * invT - 1.27727822e+01 - + 3.47935703e+00 * logT - 2.01476196e-02 * T + + 5.50182160e-06 * T2 - 1.11966764e-09 * T3 + + 1.09300790e-13 * T4; + // species 80: C3H8 + species[80] = -1.41148884e+04 * invT - 2.54022848e+01 + + 2.93546760e-01 * logT - 1.81935127e-02 * T + + 3.25082705e-06 * T2 - 4.13250354e-10 * T3 + + 2.27959894e-14 * T4; } else { - // species 45: CH3OCH2O - species[45] = -2.13762444e+04 * invT + 2.51801208e+01 - - 8.60261845e+00 * logT - 6.78860975e-03 * T + - 8.07769337e-07 * T2 - 6.48138494e-11 * T3 + - 2.31316812e-15 * T4; + // species 53: HO2CH2OCHO + species[53] = -6.23959608e+04 * invT + 6.93508437e+01 - + 1.64584298e+01 * logT - 4.26341756e-03 * T + + 5.06855833e-07 * T2 - 4.04664090e-11 * T3 + + 1.43658167e-15 * T4; + // species 80: C3H8 + species[80] = -1.78511121e+04 * invT + 3.70739408e+01 - + 9.30903615e+00 * logT - 8.65997005e-03 * T + + 9.86677180e-07 * T2 - 7.65458149e-11 * T3 + + 2.66325044e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -5119,29 +5015,39 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.08685063e-15 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = -5.80629934e+04 * invT - 1.27727822e+01 - - 3.47935703e+00 * logT - 2.01476196e-02 * T + - 5.50182160e-06 * T2 - 1.11966764e-09 * T3 + - 1.09300790e-13 * T4; - // species 80: C3H8 - species[80] = -1.41148884e+04 * invT - 2.54022848e+01 + - 2.93546760e-01 * logT - 1.81935127e-02 * T + - 3.25082705e-06 * T2 - 4.13250354e-10 * T3 + - 2.27959894e-14 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = -1.94940940e+04 * invT - 1.79360640e+01 - + 2.21029612e+00 * logT - 1.84438727e-02 * T + + 4.70935925e-06 * T2 - 9.64421108e-10 * T3 + + 9.85652350e-14 * T4; + // species 42: IC3H7O2H + species[42] = -2.71048486e+04 * invT - 2.45622409e+01 - + 5.19265570e-01 * logT - 2.66055614e-02 * T + + 6.75261487e-06 * T2 - 1.36122261e-09 * T3 + + 1.36875617e-13 * T4; + // species 72: C2H5O + species[72] = -3.35252925e+03 * invT - 2.33135171e+01 - + 4.94420708e-01 * logT - 1.35887217e-02 * T + + 2.76515017e-06 * T2 - 4.29336833e-10 * T3 + + 3.24248457e-14 * T4; } else { - // species 53: HO2CH2OCHO - species[53] = -6.23959608e+04 * invT + 6.93508437e+01 - - 1.64584298e+01 * logT - 4.26341756e-03 * T + - 5.06855833e-07 * T2 - 4.04664090e-11 * T3 + - 1.43658167e-15 * T4; - // species 80: C3H8 - species[80] = -1.78511121e+04 * invT + 3.70739408e+01 - - 9.30903615e+00 * logT - 8.65997005e-03 * T + - 9.86677180e-07 * T2 - 7.65458149e-11 * T3 + - 2.66325044e-15 * T4; + // species 33: CH3OCH2O2 + species[33] = -2.29679238e+04 * invT + 4.67989874e+01 - + 1.24249729e+01 * logT - 5.93529930e-03 * T + + 6.79844220e-07 * T2 - 5.29425674e-11 * T3 + + 1.84713933e-15 * T4; + // species 42: IC3H7O2H + species[42] = -3.23268564e+04 * invT + 7.18781547e+01 - + 1.57046391e+01 * logT - 8.29622580e-03 * T + + 9.62084890e-07 * T2 - 7.55377558e-11 * T3 + + 2.65042056e-15 * T4; + // species 72: C2H5O + species[72] = -6.07274953e+03 * invT + 2.42150767e+01 - + 7.87339772e+00 * logT - 5.65364535e-03 * T + + 6.40702368e-07 * T2 - 4.95345088e-11 * T3 + + 1.71947269e-15 * T4; } // species with midpoint at T=1390 kelvin @@ -5234,284 +5140,104 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.81892181e-15 * T4; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = -4.02242792e+04 * invT - 1.91954991e+00 - - 5.19690837e+00 * logT - 7.94198615e-03 * T - - 5.89234245e-08 * T2 + 5.08714103e-10 * T3 - - 9.73309005e-14 * T4; - } else { - // species 57: OCH2OCHO - species[57] = -4.33647231e+04 * invT + 4.43925725e+01 - - 1.20233916e+01 * logT - 4.05631329e-03 * T + - 4.85594103e-07 * T2 - 3.89450320e-11 * T3 + - 1.38687762e-15 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 58: IC3H7O - species[58] = -8.44902998e+03 * invT - 2.68653706e+01 + - 1.00369576e-01 * logT - 2.15559464e-02 * T + - 5.17719695e-06 * T2 - 1.00556970e-09 * T3 + - 9.86074835e-14 * T4; - // species 64: CH3CO2 - species[64] = -2.72330150e+04 * invT - 1.77661377e+01 - - 1.37440768e+00 * logT - 1.24557802e-02 * T + - 2.90514823e-06 * T2 - 5.20666257e-10 * T3 + - 4.54758417e-14 * T4; - } else { - // species 58: IC3H7O - species[58] = -1.24638531e+04 * invT + 4.66796377e+01 - - 1.14592753e+01 * logT - 7.79514060e-03 * T + - 8.90738712e-07 * T2 - 6.92381755e-11 * T3 + - 2.41227645e-15 * T4; - // species 64: CH3CO2 - species[64] = -2.97290678e+04 * invT + 2.79289519e+01 - - 8.54059736e+00 * logT - 4.16475607e-03 * T + - 4.74536683e-07 * T2 - 3.68272663e-11 * T3 + - 1.28186697e-15 * T4; - } - - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = -4.39526183e+04 * invT + 2.54126352e+00 - - 6.08180801e+00 * logT - 6.43841795e-03 * T - - 3.40699030e-07 * T2 + 5.08462434e-10 * T3 - - 8.99102795e-14 * T4; - } else { - // species 61: HOCH2OCO - species[61] = -4.65575743e+04 * invT + 3.89772656e+01 - - 1.13737391e+01 * logT - 4.08831949e-03 * T + - 4.86723368e-07 * T2 - 3.88913013e-11 * T3 + - 1.38138412e-15 * T4; - } - - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -1.22953761e+04 * invT - 3.10666641e+01 + - 1.21988153e+00 * logT - 2.14289386e-02 * T + - 5.29217082e-06 * T2 - 1.01469780e-09 * T3 + - 9.70771515e-14 * T4; - // species 74: C3KET13 - species[74] = -3.48902671e+04 * invT - 1.16558792e+01 - - 3.55241022e+00 * logT - 2.09360135e-02 * T + - 4.90917283e-06 * T2 - 9.16524167e-10 * T3 + - 8.75229885e-14 * T4; - // species 85: C3H52-13OOH - species[85] = -1.22759164e+04 * invT - 1.17141985e+01 - - 4.12253742e+00 * logT - 2.59776805e-02 * T + - 6.39556212e-06 * T2 - 1.21543031e-09 * T3 + - 1.14910268e-13 * T4; - // species 113: CH3COCH2O2 - species[113] = -2.06679464e+04 * invT - 2.59005810e-01 - - 5.95535468e+00 * logT - 1.35127603e-02 * T + - 2.28975052e-06 * T2 - 2.94779876e-10 * T3 + - 2.01961278e-14 * T4; - } else { - // species 62: C3H6O1-2 - species[62] = -1.69739189e+04 * invT + 5.32719324e+01 - - 1.19825289e+01 * logT - 6.19823480e-03 * T + - 7.31856355e-07 * T2 - 5.81592652e-11 * T3 + - 2.05792563e-15 * T4; - // species 74: C3KET13 - species[74] = -3.93774829e+04 * invT + 6.74976820e+01 - - 1.58927479e+01 * logT - 7.04954615e-03 * T + - 8.26864752e-07 * T2 - 6.54160165e-11 * T3 + - 2.30744464e-15 * T4; - // species 85: C3H52-13OOH - species[85] = -1.80085066e+04 * invT + 9.15506226e+01 - - 2.02817964e+01 * logT - 7.40777155e-03 * T + - 8.75838977e-07 * T2 - 6.96636211e-11 * T3 + - 2.46654458e-15 * T4; - // species 113: CH3COCH2O2 - species[113] = -2.34798669e+04 * invT + 4.44846141e+01 - - 1.27690342e+01 * logT - 7.12774140e-03 * T + - 8.21369102e-07 * T2 - 6.42040767e-11 * T3 + - 2.24555267e-15 * T4; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = -2.02253647e+04 * invT - 1.70851802e+01 - - 1.35213452e+00 * logT - 7.50410020e-03 * T + - 1.83160235e-06 * T2 - 3.11399867e-10 * T3 + - 2.40507249e-14 * T4; - } else { - // species 63: OCHO - species[63] = -2.17698466e+04 * invT + 1.31420348e+01 - - 6.12628782e+00 * logT - 1.87801466e-03 * T + - 2.36683920e-07 * T2 - 1.97024333e-11 * T3 + - 7.20838255e-16 * T4; - } - - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = -4.41855167e+04 * invT - 1.04480741e+01 - - 3.08839783e+00 * logT - 1.01880024e-02 * T + - 1.14129507e-06 * T2 + 6.06821836e-11 * T3 - - 2.81065108e-14 * T4; - } else { - // species 65: CH3OCHO - species[65] = -4.64364769e+04 * invT + 2.66213830e+01 - - 8.69123518e+00 * logT - 5.77515610e-03 * T + - 7.12970810e-07 * T2 - 5.85444216e-11 * T3 + - 2.12166776e-15 * T4; - } - - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -1.00990375e+04 * invT - 4.04753604e+01 + - 2.75717996e+00 * logT - 2.13185801e-02 * T + - 4.28052052e-06 * T2 - 5.52484340e-10 * T3 + - 2.65596662e-14 * T4; - } else { - // species 66: C3H6O1-3 - species[66] = -1.46212029e+04 * invT + 4.29088685e+01 - - 1.02363953e+01 * logT - 7.52573525e-03 * T + - 9.39394223e-07 * T2 - 7.77052879e-11 * T3 + - 2.83051220e-15 * T4; - } - - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = -4.00314471e+04 * invT - 1.82346060e+01 - - 1.85716693e+00 * logT - 1.61576566e-02 * T + - 4.49881503e-06 * T2 - 9.30787367e-10 * T3 + - 9.06420515e-14 * T4; - } else { - // species 67: HOCH2O2H - species[67] = -4.31079242e+04 * invT + 4.30580552e+01 - - 1.16303827e+01 * logT - 3.57566844e-03 * T + - 3.98391717e-07 * T2 - 3.04810659e-11 * T3 + - 1.05099762e-15 * T4; - } - - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = -2.11640115e+04 * invT - 5.52111808e+00 - - 4.16215406e+00 * logT - 6.90187555e-03 * T + - 5.14143515e-08 * T2 + 3.80359012e-10 * T3 - - 7.34548160e-14 * T4; - } else { - // species 69: CH3OCO - species[69] = -2.37525535e+04 * invT + 3.23316834e+01 - - 9.73659803e+00 * logT - 3.71216357e-03 * T + - 4.42736298e-07 * T2 - 3.54192619e-11 * T3 + - 1.25912462e-15 * T4; - } - - // species with midpoint at T=1412 kelvin - if (T < 1412) { - // species 71: HOCH2O2 - species[71] = -2.29866196e+04 * invT - 1.33186403e+01 - - 2.85441621e+00 * logT - 1.16831767e-02 * T + - 3.13526650e-06 * T2 - 6.63924596e-10 * T3 + - 6.81733090e-14 * T4; - } else { - // species 71: HOCH2O2 - species[71] = -2.49414886e+04 * invT + 2.54665124e+01 - - 9.04545938e+00 * logT - 3.57611686e-03 * T + - 3.95009460e-07 * T2 - 3.00069567e-11 * T3 + - 1.02875114e-15 * T4; - } - - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = -2.20531823e+04 * invT - 1.13094839e+01 - - 3.22498899e+00 * logT - 9.51198020e-03 * T + - 1.59230711e-06 * T2 - 1.42268320e-10 * T3 - - 4.27467354e-16 * T4; - } else { - // species 73: CH2OCHO - species[73] = -2.39555479e+04 * invT + 2.24974321e+01 - - 8.44397265e+00 * logT - 4.40702928e-03 * T + - 5.38382697e-07 * T2 - 4.39102909e-11 * T3 + - 1.58403419e-15 * T4; - } - - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 75: OCH2O2H - species[75] = -1.38166625e+04 * invT - 1.75659695e+01 - - 1.93823075e+00 * logT - 1.50732865e-02 * T + - 4.35088587e-06 * T2 - 9.12196350e-10 * T3 + - 8.91563460e-14 * T4; - } else { - // species 75: OCH2O2H - species[75] = -1.68237489e+04 * invT + 4.26098879e+01 - - 1.15398246e+01 * logT - 2.67145716e-03 * T + - 3.03131528e-07 * T2 - 2.34973854e-11 * T3 + - 8.17921740e-16 * T4; - } - - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = -3.86710975e+04 * invT - 6.42075327e+00 - - 4.55686367e+00 * logT - 1.78538418e-02 * T + - 3.24520090e-06 * T2 - 3.92246192e-10 * T3 + - 1.84876903e-14 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = -3.65363161e+04 * invT - 2.29354328e+01 - + 1.19855761e+00 * logT - 2.29530382e-02 * T + + 6.10420700e-06 * T2 - 1.24432475e-09 * T3 + + 1.23028723e-13 * T4; + // species 79: SC2H4OH + species[79] = -8.62161551e+03 * invT - 1.56837661e+01 - + 1.91496477e+00 * logT - 1.22846573e-02 * T + + 2.71792332e-06 * T2 - 5.10235301e-10 * T3 + + 5.03921815e-14 * T4; + // species 83: O2C2H4OH + species[83] = -2.30857785e+04 * invT - 9.72981675e+00 - + 4.11839445e+00 * logT - 1.36120316e-02 * T + + 2.68040717e-06 * T2 - 4.30861173e-10 * T3 + + 3.65805084e-14 * T4; } else { - // species 77: C3KET21 - species[77] = -4.30657975e+04 * invT + 6.59483645e+01 - - 1.56377776e+01 * logT - 7.20296710e-03 * T + - 8.48013470e-07 * T2 - 6.72563432e-11 * T3 + - 2.37647825e-15 * T4; - } - - // species with midpoint at T=1452 kelvin - if (T < 1452) { - // species 78: HOCH2O - species[78] = -2.12471918e+04 * invT - 4.35624109e+00 - - 4.11183145e+00 * logT - 3.76925348e-03 * T - - 6.28895617e-07 * T2 + 4.48955004e-10 * T3 - - 7.28079435e-14 * T4; + // species 41: CH3OCH2O2H + species[41] = -4.11001068e+04 * invT + 6.38923701e+01 - + 1.49370964e+01 * logT - 5.97329145e-03 * T + + 6.87910598e-07 * T2 - 5.37852158e-11 * T3 + + 1.88213970e-15 * T4; + // species 79: SC2H4OH + species[79] = -1.07534311e+04 * invT + 2.21848154e+01 - + 7.83524517e+00 * logT - 5.44040990e-03 * T + + 6.14490212e-07 * T2 - 4.73834467e-11 * T3 + + 1.64144475e-15 * T4; + // species 83: O2C2H4OH + species[83] = -2.55911274e+04 * invT + 3.30687612e+01 - + 1.07432659e+01 * logT - 6.54788935e-03 * T + + 7.42283480e-07 * T2 - 5.73790615e-11 * T3 + + 1.99115056e-15 * T4; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = -1.16521584e+04 * invT - 2.35954728e+01 - + 2.92355162e-01 * logT - 1.77160709e-02 * T + + 4.91560540e-06 * T2 - 1.06750103e-09 * T3 + + 1.13072054e-13 * T4; + // species 37: CH2OCH2O2H + species[37] = -1.44293306e+04 * invT - 1.61609700e+01 - + 2.52895507e+00 * logT - 2.12064145e-02 * T + + 6.22343977e-06 * T2 - 1.38866111e-09 * T3 + + 1.48221656e-13 * T4; } else { - // species 78: HOCH2O - species[78] = -2.25557758e+04 * invT + 1.20338710e+01 - - 6.39521515e+00 * logT - 3.71836521e-03 * T + - 4.17370590e-07 * T2 - 3.20733093e-11 * T3 + - 1.10889344e-15 * T4; + // species 11: C2H3CHO + species[11] = -1.49630281e+04 * invT + 4.01420020e+01 - + 1.04184959e+01 * logT - 4.74481661e-03 * T + + 5.48850882e-07 * T2 - 4.30232669e-11 * T3 + + 1.50793646e-15 * T4; + // species 37: CH2OCH2O2H + species[37] = -1.84114867e+04 * invT + 6.26898401e+01 - + 1.51191783e+01 * logT - 4.61859441e-03 * T + + 5.31879175e-07 * T2 - 4.15928898e-11 * T3 + + 1.45581244e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = -2.18866647e+04 * invT - 1.99722049e+01 - - 1.29970294e+00 * logT - 1.82744210e-02 * T + - 4.21348125e-06 * T2 - 7.66455669e-10 * T3 + - 7.06811165e-14 * T4; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = -9.43679906e+03 * invT - 1.56156504e+01 - + 2.43934647e+00 * logT - 2.01035319e-02 * T + + 4.92204465e-06 * T2 - 9.55963333e-10 * T3 + + 9.25852555e-14 * T4; } else { - // species 87: C2H5O2H - species[87] = -2.57408634e+04 * invT + 4.82825386e+01 - - 1.19442992e+01 * logT - 6.31357985e-03 * T + - 7.36294592e-07 * T2 - 5.80272794e-11 * T3 + - 2.04134481e-15 * T4; + // species 101: AC3H5OOH + species[101] = -1.33165248e+04 * invT + 5.58741886e+01 - + 1.36837693e+01 * logT - 6.69840245e-03 * T + + 7.69222718e-07 * T2 - 5.99990798e-11 * T3 + + 2.09554994e-15 * T4; } - // species with midpoint at T=1674 kelvin - if (T < 1674) { - // species 89: C3H6OH - species[89] = -9.12961720e+03 * invT - 2.45105772e+01 - - 1.20494302e+00 * logT - 1.65428942e-02 * T + - 2.73156062e-06 * T2 - 2.65086598e-10 * T3 + - 3.42114644e-15 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 58: IC3H7O + species[58] = -8.44902998e+03 * invT - 2.68653706e+01 + + 1.00369576e-01 * logT - 2.15559464e-02 * T + + 5.17719695e-06 * T2 - 1.00556970e-09 * T3 + + 9.86074835e-14 * T4; + // species 64: CH3CO2 + species[64] = -2.72330150e+04 * invT - 1.77661377e+01 - + 1.37440768e+00 * logT - 1.24557802e-02 * T + + 2.90514823e-06 * T2 - 5.20666257e-10 * T3 + + 4.54758417e-14 * T4; } else { - // species 89: C3H6OH - species[89] = -1.20169635e+04 * invT + 2.78139846e+01 - - 9.31287816e+00 * logT - 8.37896060e-03 * T + - 9.59259133e-07 * T2 - 7.50486968e-11 * T3 + - 2.63283418e-15 * T4; + // species 58: IC3H7O + species[58] = -1.24638531e+04 * invT + 4.66796377e+01 - + 1.14592753e+01 * logT - 7.79514060e-03 * T + + 8.90738712e-07 * T2 - 6.92381755e-11 * T3 + + 2.41227645e-15 * T4; + // species 64: CH3CO2 + species[64] = -2.97290678e+04 * invT + 2.79289519e+01 - + 8.54059736e+00 * logT - 4.16475607e-03 * T + + 4.74536683e-07 * T2 - 3.68272663e-11 * T3 + + 1.28186697e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -5549,19 +5275,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.19848591e-15 * T4; } - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +3.23432979e+03 * invT - 1.13964553e+01 - - 3.54721135e+00 * logT - 1.34211424e-02 * T + - 3.07677027e-06 * T2 - 5.59063049e-10 * T3 + - 4.97720309e-14 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -7.43433507e+03 * invT - 3.19648632e+01 + + 1.44361790e+00 * logT - 1.45918554e-02 * T + + 3.28008423e-06 * T2 - 5.56227146e-10 * T3 + + 4.51069671e-14 * T4; } else { - // species 95: C2H4O2H - species[95] = +9.20494999e+02 * invT + 3.21461022e+01 - - 1.04141161e+01 * logT - 5.17677090e-03 * T + - 5.68004362e-07 * T2 - 4.29440167e-11 * T3 + - 1.46721621e-15 * T4; + // species 99: C2H4O1-2 + species[99] = -1.04091344e+04 * invT + 2.19806552e+01 - + 6.99485763e+00 * logT - 5.03862295e-03 * T + + 5.75368220e-07 * T2 - 4.47142680e-11 * T3 + + 1.55781771e-15 * T4; } // species with midpoint at T=1400 kelvin @@ -5599,34 +5325,154 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.54479050e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -7.43433507e+03 * invT - 3.19648632e+01 + - 1.44361790e+00 * logT - 1.45918554e-02 * T + - 3.28008423e-06 * T2 - 5.56227146e-10 * T3 + - 4.51069671e-14 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = -7.82368119e+02 * invT - 1.75163884e+01 - + 2.87774562e+00 * logT - 1.87083500e-02 * T + + 3.93430105e-06 * T2 - 6.49942383e-10 * T3 + + 5.30212810e-14 * T4; + // species 15: C2H3CO + species[15] = +4.25770215e+03 * invT - 1.69002345e+01 - + 1.36242013e+00 * logT - 1.57636986e-02 * T + + 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + + 1.43985765e-13 * T4; + // species 49: O2CH2OCH2O2H + species[49] = -3.27628742e+04 * invT - 2.34250950e+01 - + 1.99640551e+00 * logT - 2.91613116e-02 * T + + 9.22099630e-06 * T2 - 2.16508783e-09 * T3 + + 2.38570502e-13 * T4; } else { - // species 99: C2H4O1-2 - species[99] = -1.04091344e+04 * invT + 2.19806552e+01 - - 6.99485763e+00 * logT - 5.03862295e-03 * T + - 5.75368220e-07 * T2 - 4.47142680e-11 * T3 + - 1.55781771e-15 * T4; + // species 12: C3H6OOH1-2 + species[12] = -4.20305196e+03 * invT + 4.38464710e+01 - + 1.24605763e+01 * logT - 7.94447630e-03 * T + + 8.87903510e-07 * T2 - 6.79848992e-11 * T3 + + 2.34361625e-15 * T4; + // species 15: C2H3CO + species[15] = +1.92969514e+03 * invT + 3.24639464e+01 - + 9.37467676e+00 * logT - 3.95648450e-03 * T + + 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + + 1.18489490e-15 * T4; + // species 49: O2CH2OCH2O2H + species[49] = -3.79207055e+04 * invT + 8.33885319e+01 - + 1.92038046e+01 * logT - 5.21974205e-03 * T + + 6.00971565e-07 * T2 - 4.69827369e-11 * T3 + + 1.64403607e-15 * T4; + } + + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = -1.89377918e+03 * invT - 1.89258887e+01 - + 2.09193950e+00 * logT - 2.34610197e-02 * T + + 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + + 1.53984489e-13 * T4; + // species 34: C3H6OOH2-2 + species[34] = -1.89377918e+03 * invT - 1.89258887e+01 - + 2.09193950e+00 * logT - 2.34610197e-02 * T + + 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + + 1.53984489e-13 * T4; + } else { + // species 20: C3H6OOH2-1 + species[20] = -5.67381620e+03 * invT + 5.67934218e+01 - + 1.42163221e+01 * logT - 7.16912250e-03 * T + + 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + + 2.08880987e-15 * T4; + // species 34: C3H6OOH2-2 + species[34] = -5.67381620e+03 * invT + 5.67934218e+01 - + 1.42163221e+01 * logT - 7.16912250e-03 * T + + 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + + 2.08880987e-15 * T4; + } + + // species with midpoint at T=1412 kelvin + if (T < 1412) { + // species 71: HOCH2O2 + species[71] = -2.29866196e+04 * invT - 1.33186403e+01 - + 2.85441621e+00 * logT - 1.16831767e-02 * T + + 3.13526650e-06 * T2 - 6.63924596e-10 * T3 + + 6.81733090e-14 * T4; + } else { + // species 71: HOCH2O2 + species[71] = -2.49414886e+04 * invT + 2.54665124e+01 - + 9.04545938e+00 * logT - 3.57611686e-03 * T + + 3.95009460e-07 * T2 - 3.00069567e-11 * T3 + + 1.02875114e-15 * T4; + } + + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +3.23432979e+03 * invT - 1.13964553e+01 - + 3.54721135e+00 * logT - 1.34211424e-02 * T + + 3.07677027e-06 * T2 - 5.59063049e-10 * T3 + + 4.97720309e-14 * T4; + } else { + // species 95: C2H4O2H + species[95] = +9.20494999e+02 * invT + 3.21461022e+01 - + 1.04141161e+01 * logT - 5.17677090e-03 * T + + 5.68004362e-07 * T2 - 4.29440167e-11 * T3 + + 1.46721621e-15 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 75: OCH2O2H + species[75] = -1.38166625e+04 * invT - 1.75659695e+01 - + 1.93823075e+00 * logT - 1.50732865e-02 * T + + 4.35088587e-06 * T2 - 9.12196350e-10 * T3 + + 8.91563460e-14 * T4; + } else { + // species 75: OCH2O2H + species[75] = -1.68237489e+04 * invT + 4.26098879e+01 - + 1.15398246e+01 * logT - 2.67145716e-03 * T + + 3.03131528e-07 * T2 - 2.34973854e-11 * T3 + + 8.17921740e-16 * T4; + } + + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = -4.00314471e+04 * invT - 1.82346060e+01 - + 1.85716693e+00 * logT - 1.61576566e-02 * T + + 4.49881503e-06 * T2 - 9.30787367e-10 * T3 + + 9.06420515e-14 * T4; + } else { + // species 67: HOCH2O2H + species[67] = -4.31079242e+04 * invT + 4.30580552e+01 - + 1.16303827e+01 * logT - 3.57566844e-03 * T + + 3.98391717e-07 * T2 - 3.04810659e-11 * T3 + + 1.05099762e-15 * T4; + } + + // species with midpoint at T=1452 kelvin + if (T < 1452) { + // species 78: HOCH2O + species[78] = -2.12471918e+04 * invT - 4.35624109e+00 - + 4.11183145e+00 * logT - 3.76925348e-03 * T - + 6.28895617e-07 * T2 + 4.48955004e-10 * T3 - + 7.28079435e-14 * T4; + } else { + // species 78: HOCH2O + species[78] = -2.25557758e+04 * invT + 1.20338710e+01 - + 6.39521515e+00 * logT - 3.71836521e-03 * T + + 4.17370590e-07 * T2 - 3.20733093e-11 * T3 + + 1.10889344e-15 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = -9.43679906e+03 * invT - 1.56156504e+01 - - 2.43934647e+00 * logT - 2.01035319e-02 * T + - 4.92204465e-06 * T2 - 9.55963333e-10 * T3 + - 9.25852555e-14 * T4; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = -4.02242792e+04 * invT - 1.91954991e+00 - + 5.19690837e+00 * logT - 7.94198615e-03 * T - + 5.89234245e-08 * T2 + 5.08714103e-10 * T3 - + 9.73309005e-14 * T4; } else { - // species 101: AC3H5OOH - species[101] = -1.33165248e+04 * invT + 5.58741886e+01 - - 1.36837693e+01 * logT - 6.69840245e-03 * T + - 7.69222718e-07 * T2 - 5.99990798e-11 * T3 + - 2.09554994e-15 * T4; + // species 57: OCH2OCHO + species[57] = -4.33647231e+04 * invT + 4.43925725e+01 - + 1.20233916e+01 * logT - 4.05631329e-03 * T + + 4.85594103e-07 * T2 - 3.89450320e-11 * T3 + + 1.38687762e-15 * T4; } // species with midpoint at T=1492 kelvin @@ -5644,19 +5490,139 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.35622775e-16 * T4; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = -2.75328269e+04 * invT - 1.93318309e+01 - - 1.30767163e+00 * logT - 1.46010871e-02 * T + - 1.98409362e-06 * T2 - 5.43458406e-11 * T3 - - 2.33875602e-14 * T4; + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = -2.11640115e+04 * invT - 5.52111808e+00 - + 4.16215406e+00 * logT - 6.90187555e-03 * T + + 5.14143515e-08 * T2 + 3.80359012e-10 * T3 - + 7.34548160e-14 * T4; } else { - // species 107: CH3COCH3 - species[107] = -3.11167423e+04 * invT + 3.75255413e+01 - - 9.91421984e+00 * logT - 7.30153545e-03 * T + - 8.43476275e-07 * T2 - 6.60569046e-11 * T3 + - 2.31369823e-15 * T4; + // species 69: CH3OCO + species[69] = -2.37525535e+04 * invT + 3.23316834e+01 - + 9.73659803e+00 * logT - 3.71216357e-03 * T + + 4.42736298e-07 * T2 - 3.54192619e-11 * T3 + + 1.25912462e-15 * T4; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = -4.39526183e+04 * invT + 2.54126352e+00 - + 6.08180801e+00 * logT - 6.43841795e-03 * T - + 3.40699030e-07 * T2 + 5.08462434e-10 * T3 - + 8.99102795e-14 * T4; + } else { + // species 61: HOCH2OCO + species[61] = -4.65575743e+04 * invT + 3.89772656e+01 - + 1.13737391e+01 * logT - 4.08831949e-03 * T + + 4.86723368e-07 * T2 - 3.88913013e-11 * T3 + + 1.38138412e-15 * T4; + } + + // species with midpoint at T=1674 kelvin + if (T < 1674) { + // species 89: C3H6OH + species[89] = -9.12961720e+03 * invT - 2.45105772e+01 - + 1.20494302e+00 * logT - 1.65428942e-02 * T + + 2.73156062e-06 * T2 - 2.65086598e-10 * T3 + + 3.42114644e-15 * T4; + } else { + // species 89: C3H6OH + species[89] = -1.20169635e+04 * invT + 2.78139846e+01 - + 9.31287816e+00 * logT - 8.37896060e-03 * T + + 9.59259133e-07 * T2 - 7.50486968e-11 * T3 + + 2.63283418e-15 * T4; + } + + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = -4.41855167e+04 * invT - 1.04480741e+01 - + 3.08839783e+00 * logT - 1.01880024e-02 * T + + 1.14129507e-06 * T2 + 6.06821836e-11 * T3 - + 2.81065108e-14 * T4; + } else { + // species 65: CH3OCHO + species[65] = -4.64364769e+04 * invT + 2.66213830e+01 - + 8.69123518e+00 * logT - 5.77515610e-03 * T + + 7.12970810e-07 * T2 - 5.85444216e-11 * T3 + + 2.12166776e-15 * T4; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = -2.02253647e+04 * invT - 1.70851802e+01 - + 1.35213452e+00 * logT - 7.50410020e-03 * T + + 1.83160235e-06 * T2 - 3.11399867e-10 * T3 + + 2.40507249e-14 * T4; + } else { + // species 63: OCHO + species[63] = -2.17698466e+04 * invT + 1.31420348e+01 - + 6.12628782e+00 * logT - 1.87801466e-03 * T + + 2.36683920e-07 * T2 - 1.97024333e-11 * T3 + + 7.20838255e-16 * T4; + } + + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +3.45264448e+03 * invT - 1.25371460e-01 - + 3.41896226e+00 * logT - 1.59627901e-04 * T + + 5.13821195e-08 * T2 - 3.03672912e-11 * T3 + + 5.00977395e-15 * T4; + } else { + // species 13: OH + species[13] = +3.69949720e+03 * invT - 3.93380785e+00 - + 2.85376040e+00 * logT - 5.14971670e-04 * T + + 3.87777462e-08 * T2 - 1.61458920e-12 * T3 + + 1.57879924e-17 * T4; + } + + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = -1.92377212e+04 * invT - 1.01091135e+01 - + 3.25889339e+00 * logT - 1.11073180e-02 * T + + 1.29759390e-06 * T2 + 2.01236798e-11 * T3 - + 2.25957248e-14 * T4; + } else { + // species 45: CH3OCH2O + species[45] = -2.13762444e+04 * invT + 2.51801208e+01 - + 8.60261845e+00 * logT - 6.78860975e-03 * T + + 8.07769337e-07 * T2 - 6.48138494e-11 * T3 + + 2.31316812e-15 * T4; + } + + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = -2.20531823e+04 * invT - 1.13094839e+01 - + 3.22498899e+00 * logT - 9.51198020e-03 * T + + 1.59230711e-06 * T2 - 1.42268320e-10 * T3 - + 4.27467354e-16 * T4; + } else { + // species 73: CH2OCHO + species[73] = -2.39555479e+04 * invT + 2.24974321e+01 - + 8.44397265e+00 * logT - 4.40702928e-03 * T + + 5.38382697e-07 * T2 - 4.39102909e-11 * T3 + + 1.58403419e-15 * T4; + } + + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -1.00990375e+04 * invT - 4.04753604e+01 + + 2.75717996e+00 * logT - 2.13185801e-02 * T + + 4.28052052e-06 * T2 - 5.52484340e-10 * T3 + + 2.65596662e-14 * T4; + } else { + // species 66: C3H6O1-3 + species[66] = -1.46212029e+04 * invT + 4.29088685e+01 - + 1.02363953e+01 * logT - 7.52573525e-03 * T + + 9.39394223e-07 * T2 - 7.77052879e-11 * T3 + + 2.83051220e-15 * T4; } } @@ -5669,15 +5635,13 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +1.50000000e+00 + 2.54716300e+04 * invT; + // species 115: HE + species[115] = +1.50000000e+00 - 7.45375000e+02 * invT; // species 116: AR - species[116] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[116] = +1.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -5809,10 +5773,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[114] = +3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT; - // species 115: HE - species[115] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 117: N2 species[117] = +2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - @@ -5946,27 +5906,31 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) species[114] = +7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT; - // species 115: HE - species[115] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 117: N2 species[117] = +1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +3.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + - 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - - 3.88687178e+04 * invT; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = +5.07634500e-01 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - + 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - + 2.32810894e+04 * invT; + // species 55: O2CHO + species[55] = +2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - + 1.73599383e+04 * invT; } else { - // species 3: CH3COCH2O2H - species[3] = +1.42372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + - 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - - 4.27564444e+04 * invT; + // species 26: CH3OCH3 + species[26] = +7.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + + 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - + 2.61982700e+04 * invT; + // species 55: O2CHO + species[55] = +6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - + 1.87027618e+04 * invT; } // species with midpoint at T=1370 kelvin @@ -5982,109 +5946,72 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.23833017e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; - } else { - // species 8: C3H5O - species[8] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - - 1.12345534e+04 * invT; - // species 16: C3H6OOH1-3 - species[16] = +8.83314650e-01 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + - 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - - 1.68779168e+02 * invT; - // species 46: NC3H7O2 - species[46] = +1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + - 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - - 7.93745567e+03 * invT; - } else { - // species 10: C2H6 - species[10] = +5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - - 1.37500014e+04 * invT; - // species 16: C3H6OOH1-3 - species[16] = +1.36881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + - 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - - 4.77342863e+03 * invT; - // species 46: NC3H7O2 - species[46] = +1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + - 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - - 1.19194652e+04 * invT; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - // species 37: CH2OCH2O2H - species[37] = +1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - - 1.44293306e+04 * invT; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = +3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - + 3.86710975e+04 * invT; } else { - // species 11: C2H3CHO - species[11] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - // species 37: CH2OCH2O2H - species[37] = +1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - - 1.84114867e+04 * invT; + // species 77: C3KET21 + species[77] = +1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - + 4.30657975e+04 * invT; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +1.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + - 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - - 7.82368119e+02 * invT; - // species 15: C2H3CO - species[15] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - // species 49: O2CH2OCH2O2H - species[49] = +9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - - 3.27628742e+04 * invT; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = +1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - + 5.69663063e+03 * invT; + // species 84: IC3H7 + species[84] = +5.68965790e-01 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - + 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + + 9.08600357e+03 * invT; } else { - // species 12: C3H6OOH1-2 - species[12] = +1.14605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + - 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - - 4.20305196e+03 * invT; - // species 15: C2H3CO - species[15] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - // species 49: O2CH2OCH2O2H - species[49] = +1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - - 3.79207055e+04 * invT; + // species 22: C2H5CO + species[22] = +8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - + 8.47292283e+03 * invT; + // species 84: IC3H7 + species[84] = +7.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + + 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + + 6.05301959e+03 * invT; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + - 3.45264448e+03 * invT; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = +3.07671630e-01 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + + 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - + 2.75328269e+04 * invT; } else { - // species 13: OH - species[13] = +1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + - 3.69949720e+03 * invT; + // species 107: CH3COCH3 + species[107] = +8.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + + 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - + 3.11167423e+04 * invT; + } + + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = +1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - + 1.18844240e+03 * invT; + // species 59: HOCHO + species[59] = +4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - + 4.64616504e+04 * invT; + } else { + // species 30: CH3OCH2 + species[30] = +7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - + 3.41941605e+03 * invT; + // species 59: HOCHO + species[59] = +5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - + 4.83995400e+04 * invT; } // species with midpoint at T=1378 kelvin @@ -6108,104 +6035,67 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 3.80502496e+04 * invT; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; - // species 34: C3H6OOH2-2 - species[34] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; - // species 34: C3H6OOH2-2 - species[34] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - - 5.69663063e+03 * invT; - // species 84: IC3H7 - species[84] = +5.68965790e-01 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - - 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + - 9.08600357e+03 * invT; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -2.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + + 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - + 1.22953761e+04 * invT; + // species 74: C3KET13 + species[74] = +2.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + + 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - + 3.48902671e+04 * invT; + // species 85: C3H52-13OOH + species[85] = +3.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + + 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - + 1.22759164e+04 * invT; + // species 113: CH3COCH2O2 + species[113] = +4.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + + 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - + 2.06679464e+04 * invT; } else { - // species 22: C2H5CO - species[22] = +8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - - 8.47292283e+03 * invT; - // species 84: IC3H7 - species[84] = +7.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + - 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + - 6.05301959e+03 * invT; + // species 62: C3H6O1-2 + species[62] = +1.09825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + + 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - + 1.69739189e+04 * invT; + // species 74: C3KET13 + species[74] = +1.48927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + + 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - + 3.93774829e+04 * invT; + // species 85: C3H52-13OOH + species[85] = +1.92817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + + 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - + 1.80085066e+04 * invT; + // species 113: CH3COCH2O2 + species[113] = +1.17690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + + 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - + 2.34798669e+04 * invT; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = +1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - - 2.08829371e+04 * invT; - // species 31: C3H6OOH2-1O2 - species[31] = +1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - - 2.08829371e+04 * invT; - // species 81: C3H51-23OOH - species[81] = +1.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + - 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - - 1.31353414e+04 * invT; - // species 88: NC3H7 - species[88] = -5.10319897e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + - 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + - 1.04955773e+04 * invT; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; } else { - // species 23: C3H6OOH1-2O2 - species[23] = +1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - - 2.64412115e+04 * invT; - // species 31: C3H6OOH2-1O2 - species[31] = +1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - - 2.64412115e+04 * invT; - // species 81: C3H51-23OOH - species[81] = +2.02378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + - 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - - 1.92864584e+04 * invT; - // species 88: NC3H7 - species[88] = +7.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + - 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + - 7.21999864e+03 * invT; + // species 8: C3H5O + species[8] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +5.07634500e-01 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - - 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - - 2.32810894e+04 * invT; - // species 55: O2CHO - species[55] = +2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - - 1.73599383e+04 * invT; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = +3.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + + 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - + 3.88687178e+04 * invT; } else { - // species 26: CH3OCH3 - species[26] = +7.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + - 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - - 2.61982700e+04 * invT; - // species 55: O2CHO - species[55] = +6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - - 1.87027618e+04 * invT; + // species 3: CH3COCH2O2H + species[3] = +1.42372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + + 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - + 4.27564444e+04 * invT; } // species with midpoint at T=1382 kelvin @@ -6237,54 +6127,46 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.72874911e+04 * invT; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + - 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - - 1.18844240e+03 * invT; - // species 59: HOCHO - species[59] = +4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - - 4.64616504e+04 * invT; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = +2.99702940e-01 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + + 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - + 2.18866647e+04 * invT; } else { - // species 30: CH3OCH2 - species[30] = +7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + - 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - - 3.41941605e+03 * invT; - // species 59: HOCHO - species[59] = +5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - - 4.83995400e+04 * invT; + // species 87: C2H5O2H + species[87] = +1.09442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + + 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - + 2.57408634e+04 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = +1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - - 1.94940940e+04 * invT; - // species 42: IC3H7O2H - species[42] = -4.80734430e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + - 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - - 2.71048486e+04 * invT; - // species 72: C2H5O - species[72] = -5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - - 3.35252925e+03 * invT; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - + 1.12345534e+04 * invT; + // species 16: C3H6OOH1-3 + species[16] = +8.83314650e-01 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + + 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - + 1.68779168e+02 * invT; + // species 46: NC3H7O2 + species[46] = +1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - + 7.93745567e+03 * invT; } else { - // species 33: CH3OCH2O2 - species[33] = +1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - - 2.29679238e+04 * invT; - // species 42: IC3H7O2H - species[42] = +1.47046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + - 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - - 3.23268564e+04 * invT; - // species 72: C2H5O - species[72] = +6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - - 6.07274953e+03 * invT; + // species 10: C2H6 + species[10] = +5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - + 1.37500014e+04 * invT; + // species 16: C3H6OOH1-3 + species[16] = +1.36881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + + 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - + 4.77342863e+03 * invT; + // species 46: NC3H7O2 + species[46] = +1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - + 1.19194652e+04 * invT; } // species with midpoint at T=1385 kelvin @@ -6308,46 +6190,62 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.53574838e+03 * invT; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +1.98557610e-01 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + - 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - - 3.65363161e+04 * invT; - // species 79: SC2H4OH - species[79] = +9.14964770e-01 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + - 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - - 8.62161551e+03 * invT; - // species 83: O2C2H4OH - species[83] = +3.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + - 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - - 2.30857785e+04 * invT; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = +1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - + 2.08829371e+04 * invT; + // species 31: C3H6OOH2-1O2 + species[31] = +1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - + 2.08829371e+04 * invT; + // species 81: C3H51-23OOH + species[81] = +1.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + + 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - + 1.31353414e+04 * invT; + // species 88: NC3H7 + species[88] = -5.10319897e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + + 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + + 1.04955773e+04 * invT; } else { - // species 41: CH3OCH2O2H - species[41] = +1.39370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + - 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - - 4.11001068e+04 * invT; - // species 79: SC2H4OH - species[79] = +6.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + - 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - - 1.07534311e+04 * invT; - // species 83: O2C2H4OH - species[83] = +9.74326590e+00 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + - 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - - 2.55911274e+04 * invT; + // species 23: C3H6OOH1-2O2 + species[23] = +1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - + 2.64412115e+04 * invT; + // species 31: C3H6OOH2-1O2 + species[31] = +1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - + 2.64412115e+04 * invT; + // species 81: C3H51-23OOH + species[81] = +2.02378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + + 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - + 1.92864584e+04 * invT; + // species 88: NC3H7 + species[88] = +7.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + + 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + + 7.21999864e+03 * invT; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - - 1.92377212e+04 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = +2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - + 5.80629934e+04 * invT; + // species 80: C3H8 + species[80] = -1.29354676e+00 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + + 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - + 1.41148884e+04 * invT; } else { - // species 45: CH3OCH2O - species[45] = +7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + - 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - - 2.13762444e+04 * invT; + // species 53: HO2CH2OCHO + species[53] = +1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - + 6.23959608e+04 * invT; + // species 80: C3H8 + species[80] = +8.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + + 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - + 1.78511121e+04 * invT; } // species with midpoint at T=1388 kelvin @@ -6379,25 +6277,33 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.87821271e+03 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - - 5.80629934e+04 * invT; - // species 80: C3H8 - species[80] = -1.29354676e+00 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + - 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - - 1.41148884e+04 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = +1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - + 1.94940940e+04 * invT; + // species 42: IC3H7O2H + species[42] = -4.80734430e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + + 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - + 2.71048486e+04 * invT; + // species 72: C2H5O + species[72] = -5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - + 3.35252925e+03 * invT; } else { - // species 53: HO2CH2OCHO - species[53] = +1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - - 6.23959608e+04 * invT; - // species 80: C3H8 - species[80] = +8.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + - 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - - 1.78511121e+04 * invT; + // species 33: CH3OCH2O2 + species[33] = +1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - + 2.29679238e+04 * invT; + // species 42: IC3H7O2H + species[42] = +1.47046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + + 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - + 3.23268564e+04 * invT; + // species 72: C2H5O + species[72] = +6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - + 6.07274953e+03 * invT; } // species with midpoint at T=1390 kelvin @@ -6474,17 +6380,67 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 8.44380462e+03 * invT; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - - 4.02242792e+04 * invT; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = +1.98557610e-01 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + + 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - + 3.65363161e+04 * invT; + // species 79: SC2H4OH + species[79] = +9.14964770e-01 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + + 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - + 8.62161551e+03 * invT; + // species 83: O2C2H4OH + species[83] = +3.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + + 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - + 2.30857785e+04 * invT; + } else { + // species 41: CH3OCH2O2H + species[41] = +1.39370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + + 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - + 4.11001068e+04 * invT; + // species 79: SC2H4OH + species[79] = +6.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + + 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - + 1.07534311e+04 * invT; + // species 83: O2C2H4OH + species[83] = +9.74326590e+00 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + + 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - + 2.55911274e+04 * invT; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + // species 37: CH2OCH2O2H + species[37] = +1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - + 1.44293306e+04 * invT; + } else { + // species 11: C2H3CHO + species[11] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + // species 37: CH2OCH2O2H + species[37] = +1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - + 1.84114867e+04 * invT; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = +1.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + + 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - + 9.43679906e+03 * invT; } else { - // species 57: OCH2OCHO - species[57] = +1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - - 4.33647231e+04 * invT; + // species 101: AC3H5OOH + species[101] = +1.26837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + + 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - + 1.33165248e+04 * invT; } // species with midpoint at T=1395 kelvin @@ -6508,119 +6464,125 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.97290678e+04 * invT; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - - 4.39526183e+04 * invT; - } else { - // species 61: HOCH2OCO - species[61] = +1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - - 4.65575743e+04 * invT; - } - - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -2.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + - 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - - 1.22953761e+04 * invT; - // species 74: C3KET13 - species[74] = +2.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + - 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - - 3.48902671e+04 * invT; - // species 85: C3H52-13OOH - species[85] = +3.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + - 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - - 1.22759164e+04 * invT; - // species 113: CH3COCH2O2 - species[113] = +4.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + - 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - - 2.06679464e+04 * invT; - } else { - // species 62: C3H6O1-2 - species[62] = +1.09825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + - 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - - 1.69739189e+04 * invT; - // species 74: C3KET13 - species[74] = +1.48927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + - 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - - 3.93774829e+04 * invT; - // species 85: C3H52-13OOH - species[85] = +1.92817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + - 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - - 1.80085066e+04 * invT; - // species 113: CH3COCH2O2 - species[113] = +1.17690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + - 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - - 2.34798669e+04 * invT; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - - 2.02253647e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + species[93] = +2.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + + 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - + 2.75893676e+04 * invT; + // species 96: C3H5-A + species[96] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + // species 105: C2H3OOH + species[105] = -7.85236654e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + + 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - + 8.50786546e+03 * invT; } else { - // species 63: OCHO - species[63] = +5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - - 2.17698466e+04 * invT; + // species 93: HOC3H6O2 + species[93] = +1.32691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + + 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - + 3.14501750e+04 * invT; + // species 96: C3H5-A + species[96] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; + // species 105: C2H3OOH + species[105] = +1.11879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + + 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - + 1.18702589e+04 * invT; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - - 4.41855167e+04 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -2.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + + 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - + 7.43433507e+03 * invT; } else { - // species 65: CH3OCHO - species[65] = +7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + - 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - - 4.64364769e+04 * invT; + // species 99: C2H4O1-2 + species[99] = +5.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + + 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - + 1.04091344e+04 * invT; } - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -3.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + - 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - - 1.00990375e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + species[97] = +4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - + 1.15276540e+04 * invT; + // species 108: C3H4-P + species[108] = +2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + + 2.14840800e+04 * invT; + // species 111: C3H4-A + species[111] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; } else { - // species 66: C3H6O1-3 - species[66] = +9.23639530e+00 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + - 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - - 1.46212029e+04 * invT; + // species 97: CH3CHCO + species[97] = +9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - + 1.42482738e+04 * invT; + // species 108: C3H4-P + species[108] = +8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + + 1.86027700e+04 * invT; + // species 111: C3H4-A + species[111] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +8.57166930e-01 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + - 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - - 4.00314471e+04 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = +1.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + + 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - + 7.82368119e+02 * invT; + // species 15: C2H3CO + species[15] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; + // species 49: O2CH2OCH2O2H + species[49] = +9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - + 3.27628742e+04 * invT; } else { - // species 67: HOCH2O2H - species[67] = +1.06303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + - 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - - 4.31079242e+04 * invT; + // species 12: C3H6OOH1-2 + species[12] = +1.14605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + + 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - + 4.20305196e+03 * invT; + // species 15: C2H3CO + species[15] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; + // species 49: O2CH2OCH2O2H + species[49] = +1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - + 3.79207055e+04 * invT; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +3.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - - 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - - 2.11640115e+04 * invT; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; + // species 34: C3H6OOH2-2 + species[34] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; } else { - // species 69: CH3OCO - species[69] = +8.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + - 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - - 2.37525535e+04 * invT; + // species 20: C3H6OOH2-1 + species[20] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; + // species 34: C3H6OOH2-2 + species[34] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; } // species with midpoint at T=1412 kelvin @@ -6636,17 +6598,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.49414886e+04 * invT; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +2.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + - 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - - 2.20531823e+04 * invT; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +2.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + + 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + + 3.23432979e+03 * invT; } else { - // species 73: CH2OCHO - species[73] = +7.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + - 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - - 2.39555479e+04 * invT; + // species 95: C2H4O2H + species[95] = +9.41411610e+00 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + + 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + + 9.20494999e+02 * invT; } // species with midpoint at T=1420 kelvin @@ -6662,17 +6624,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.68237489e+04 * invT; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + - 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - - 3.86710975e+04 * invT; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = +8.57166930e-01 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + + 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - + 4.00314471e+04 * invT; } else { - // species 77: C3KET21 - species[77] = +1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + - 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - - 4.30657975e+04 * invT; + // species 67: HOCH2O2H + species[67] = +1.06303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + + 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - + 4.31079242e+04 * invT; } // species with midpoint at T=1452 kelvin @@ -6688,17 +6650,56 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.25557758e+04 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +2.99702940e-01 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + - 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - - 2.18866647e+04 * invT; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = +4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - + 4.02242792e+04 * invT; } else { - // species 87: C2H5O2H - species[87] = +1.09442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + - 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - - 2.57408634e+04 * invT; + // species 57: OCH2OCHO + species[57] = +1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - + 4.33647231e+04 * invT; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + species[103] = -2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + + 1.52459425e+04 * invT; + } else { + // species 103: C2H3O1-2 + species[103] = +5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + + 1.26442200e+04 * invT; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = +3.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - + 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - + 2.11640115e+04 * invT; + } else { + // species 69: CH3OCO + species[69] = +8.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + + 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - + 2.37525535e+04 * invT; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = +5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - + 4.39526183e+04 * invT; + } else { + // species 61: HOCH2OCO + species[61] = +1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - + 4.65575743e+04 * invT; } // species with midpoint at T=1674 kelvin @@ -6714,127 +6715,82 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.20169635e+04 * invT; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +2.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + - 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - - 2.75893676e+04 * invT; - // species 96: C3H5-A - species[96] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - // species 105: C2H3OOH - species[105] = -7.85236654e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + - 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - - 8.50786546e+03 * invT; - } else { - // species 93: HOC3H6O2 - species[93] = +1.32691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + - 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - - 3.14501750e+04 * invT; - // species 96: C3H5-A - species[96] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - // species 105: C2H3OOH - species[105] = +1.11879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + - 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - - 1.18702589e+04 * invT; - } - - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +2.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + - 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + - 3.23432979e+03 * invT; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = +2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - + 4.41855167e+04 * invT; } else { - // species 95: C2H4O2H - species[95] = +9.41411610e+00 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + - 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + - 9.20494999e+02 * invT; + // species 65: CH3OCHO + species[65] = +7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - + 4.64364769e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - - 1.15276540e+04 * invT; - // species 108: C3H4-P - species[108] = +2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + - 2.14840800e+04 * invT; - // species 111: C3H4-A - species[111] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = +3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - + 2.02253647e+04 * invT; } else { - // species 97: CH3CHCO - species[97] = +9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - - 1.42482738e+04 * invT; - // species 108: C3H4-P - species[108] = +8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + - 1.86027700e+04 * invT; - // species 111: C3H4-A - species[111] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; + // species 63: OCHO + species[63] = +5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - + 2.17698466e+04 * invT; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -2.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + - 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - - 7.43433507e+03 * invT; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + + 3.45264448e+03 * invT; } else { - // species 99: C2H4O1-2 - species[99] = +5.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + - 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - - 1.04091344e+04 * invT; + // species 13: OH + species[13] = +1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + + 3.69949720e+03 * invT; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +1.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + - 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - - 9.43679906e+03 * invT; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = +2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - + 1.92377212e+04 * invT; } else { - // species 101: AC3H5OOH - species[101] = +1.26837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + - 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - - 1.33165248e+04 * invT; + // species 45: CH3OCH2O + species[45] = +7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - + 2.13762444e+04 * invT; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = -2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + - 1.52459425e+04 * invT; + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = +2.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + + 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - + 2.20531823e+04 * invT; } else { - // species 103: C2H3O1-2 - species[103] = +5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + - 1.26442200e+04 * invT; + // species 73: CH2OCHO + species[73] = +7.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + + 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - + 2.39555479e+04 * invT; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +3.07671630e-01 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + - 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - - 2.75328269e+04 * invT; + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -3.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + + 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - + 1.00990375e+04 * invT; } else { - // species 107: CH3COCH3 - species[107] = +8.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + - 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - - 3.11167423e+04 * invT; + // species 66: C3H6O1-3 + species[66] = +9.23639530e+00 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + + 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - + 1.46212029e+04 * invT; } } @@ -6847,15 +6803,13 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; + species[0] = +2.50000000e+00 + 2.54716300e+04 * invT; + // species 115: HE + species[115] = +2.50000000e+00 - 7.45375000e+02 * invT; // species 116: AR - species[116] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[116] = +2.50000000e+00 - 7.45375000e+02 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -6987,10 +6941,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[114] = +4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT; - // species 115: HE - species[115] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 117: N2 species[117] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - @@ -7124,27 +7074,31 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) species[114] = +8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT; - // species 115: HE - species[115] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; // species 117: N2 species[117] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +4.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + - 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - - 3.88687178e+04 * invT; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = +1.50763450e+00 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - + 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - + 2.32810894e+04 * invT; + // species 55: O2CHO + species[55] = +3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - + 1.73599383e+04 * invT; } else { - // species 3: CH3COCH2O2H - species[3] = +1.52372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + - 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - - 4.27564444e+04 * invT; + // species 26: CH3OCH3 + species[26] = +8.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + + 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - + 2.61982700e+04 * invT; + // species 55: O2CHO + species[55] = +7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - + 1.87027618e+04 * invT; } // species with midpoint at T=1370 kelvin @@ -7160,109 +7114,72 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.23833017e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; - } else { - // species 8: C3H5O - species[8] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - - 1.12345534e+04 * invT; - // species 16: C3H6OOH1-3 - species[16] = +1.88331465e+00 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + - 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - - 1.68779168e+02 * invT; - // species 46: NC3H7O2 - species[46] = +2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + - 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - - 7.93745567e+03 * invT; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = +4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - + 3.86710975e+04 * invT; } else { - // species 10: C2H6 - species[10] = +6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - - 1.37500014e+04 * invT; - // species 16: C3H6OOH1-3 - species[16] = +1.46881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + - 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - - 4.77342863e+03 * invT; - // species 46: NC3H7O2 - species[46] = +1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + - 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - - 1.19194652e+04 * invT; + // species 77: C3KET21 + species[77] = +1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - + 4.30657975e+04 * invT; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - // species 37: CH2OCH2O2H - species[37] = +2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - - 1.44293306e+04 * invT; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = +2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - + 5.69663063e+03 * invT; + // species 84: IC3H7 + species[84] = +1.56896579e+00 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - + 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + + 9.08600357e+03 * invT; } else { - // species 11: C2H3CHO - species[11] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - // species 37: CH2OCH2O2H - species[37] = +1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - - 1.84114867e+04 * invT; + // species 22: C2H5CO + species[22] = +9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - + 8.47292283e+03 * invT; + // species 84: IC3H7 + species[84] = +8.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + + 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + + 6.05301959e+03 * invT; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +2.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + - 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - - 7.82368119e+02 * invT; - // species 15: C2H3CO - species[15] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - // species 49: O2CH2OCH2O2H - species[49] = +1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - - 3.27628742e+04 * invT; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = +1.30767163e+00 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + + 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - + 2.75328269e+04 * invT; } else { - // species 12: C3H6OOH1-2 - species[12] = +1.24605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + - 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - - 4.20305196e+03 * invT; - // species 15: C2H3CO - species[15] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - // species 49: O2CH2OCH2O2H - species[49] = +1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - - 3.79207055e+04 * invT; + // species 107: CH3COCH3 + species[107] = +9.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + + 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - + 3.11167423e+04 * invT; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + - 3.45264448e+03 * invT; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = +2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - + 1.18844240e+03 * invT; + // species 59: HOCHO + species[59] = +1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - + 4.64616504e+04 * invT; } else { - // species 13: OH - species[13] = +2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + - 3.69949720e+03 * invT; + // species 30: CH3OCH2 + species[30] = +8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - + 3.41941605e+03 * invT; + // species 59: HOCHO + species[59] = +6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - + 4.83995400e+04 * invT; } // species with midpoint at T=1378 kelvin @@ -7286,104 +7203,67 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.80502496e+04 * invT; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; - // species 34: C3H6OOH2-2 - species[34] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; - // species 34: C3H6OOH2-2 - species[34] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - - 5.69663063e+03 * invT; - // species 84: IC3H7 - species[84] = +1.56896579e+00 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - - 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + - 9.08600357e+03 * invT; - } else { - // species 22: C2H5CO - species[22] = +9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - - 8.47292283e+03 * invT; - // species 84: IC3H7 - species[84] = +8.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + - 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + - 6.05301959e+03 * invT; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = +2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - - 2.08829371e+04 * invT; - // species 31: C3H6OOH2-1O2 - species[31] = +2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - - 2.08829371e+04 * invT; - // species 81: C3H51-23OOH - species[81] = +2.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + - 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - - 1.31353414e+04 * invT; - // species 88: NC3H7 - species[88] = +4.89680103e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + - 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + - 1.04955773e+04 * invT; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -1.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + + 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - + 1.22953761e+04 * invT; + // species 74: C3KET13 + species[74] = +3.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + + 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - + 3.48902671e+04 * invT; + // species 85: C3H52-13OOH + species[85] = +4.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + + 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - + 1.22759164e+04 * invT; + // species 113: CH3COCH2O2 + species[113] = +5.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + + 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - + 2.06679464e+04 * invT; } else { - // species 23: C3H6OOH1-2O2 - species[23] = +1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - - 2.64412115e+04 * invT; - // species 31: C3H6OOH2-1O2 - species[31] = +1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - - 2.64412115e+04 * invT; - // species 81: C3H51-23OOH - species[81] = +2.12378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + - 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - - 1.92864584e+04 * invT; - // species 88: NC3H7 - species[88] = +8.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + - 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + - 7.21999864e+03 * invT; + // species 62: C3H6O1-2 + species[62] = +1.19825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + + 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - + 1.69739189e+04 * invT; + // species 74: C3KET13 + species[74] = +1.58927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + + 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - + 3.93774829e+04 * invT; + // species 85: C3H52-13OOH + species[85] = +2.02817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + + 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - + 1.80085066e+04 * invT; + // species 113: CH3COCH2O2 + species[113] = +1.27690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + + 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - + 2.34798669e+04 * invT; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +1.50763450e+00 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - - 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - - 2.32810894e+04 * invT; - // species 55: O2CHO - species[55] = +3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - - 1.73599383e+04 * invT; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; } else { - // species 26: CH3OCH3 - species[26] = +8.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + - 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - - 2.61982700e+04 * invT; - // species 55: O2CHO - species[55] = +7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - - 1.87027618e+04 * invT; + // species 8: C3H5O + species[8] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = +4.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + + 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - + 3.88687178e+04 * invT; + } else { + // species 3: CH3COCH2O2H + species[3] = +1.52372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + + 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - + 4.27564444e+04 * invT; } // species with midpoint at T=1382 kelvin @@ -7415,54 +7295,46 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.72874911e+04 * invT; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + - 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - - 1.18844240e+03 * invT; - // species 59: HOCHO - species[59] = +1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - - 4.64616504e+04 * invT; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = +1.29970294e+00 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + + 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - + 2.18866647e+04 * invT; } else { - // species 30: CH3OCH2 - species[30] = +8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + - 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - - 3.41941605e+03 * invT; - // species 59: HOCHO - species[59] = +6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - - 4.83995400e+04 * invT; + // species 87: C2H5O2H + species[87] = +1.19442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + + 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - + 2.57408634e+04 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = +2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - - 1.94940940e+04 * invT; - // species 42: IC3H7O2H - species[42] = +5.19265570e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + - 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - - 2.71048486e+04 * invT; - // species 72: C2H5O - species[72] = +4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - - 3.35252925e+03 * invT; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - + 1.12345534e+04 * invT; + // species 16: C3H6OOH1-3 + species[16] = +1.88331465e+00 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + + 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - + 1.68779168e+02 * invT; + // species 46: NC3H7O2 + species[46] = +2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - + 7.93745567e+03 * invT; } else { - // species 33: CH3OCH2O2 - species[33] = +1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - - 2.29679238e+04 * invT; - // species 42: IC3H7O2H - species[42] = +1.57046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + - 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - - 3.23268564e+04 * invT; - // species 72: C2H5O - species[72] = +7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - - 6.07274953e+03 * invT; + // species 10: C2H6 + species[10] = +6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - + 1.37500014e+04 * invT; + // species 16: C3H6OOH1-3 + species[16] = +1.46881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + + 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - + 4.77342863e+03 * invT; + // species 46: NC3H7O2 + species[46] = +1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - + 1.19194652e+04 * invT; } // species with midpoint at T=1385 kelvin @@ -7486,46 +7358,62 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.53574838e+03 * invT; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +1.19855761e+00 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + - 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - - 3.65363161e+04 * invT; - // species 79: SC2H4OH - species[79] = +1.91496477e+00 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + - 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - - 8.62161551e+03 * invT; - // species 83: O2C2H4OH - species[83] = +4.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + - 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - - 2.30857785e+04 * invT; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = +2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - + 2.08829371e+04 * invT; + // species 31: C3H6OOH2-1O2 + species[31] = +2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - + 2.08829371e+04 * invT; + // species 81: C3H51-23OOH + species[81] = +2.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + + 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - + 1.31353414e+04 * invT; + // species 88: NC3H7 + species[88] = +4.89680103e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + + 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + + 1.04955773e+04 * invT; } else { - // species 41: CH3OCH2O2H - species[41] = +1.49370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + - 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - - 4.11001068e+04 * invT; - // species 79: SC2H4OH - species[79] = +7.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + - 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - - 1.07534311e+04 * invT; - // species 83: O2C2H4OH - species[83] = +1.07432659e+01 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + - 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - - 2.55911274e+04 * invT; + // species 23: C3H6OOH1-2O2 + species[23] = +1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - + 2.64412115e+04 * invT; + // species 31: C3H6OOH2-1O2 + species[31] = +1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - + 2.64412115e+04 * invT; + // species 81: C3H51-23OOH + species[81] = +2.12378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + + 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - + 1.92864584e+04 * invT; + // species 88: NC3H7 + species[88] = +8.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + + 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + + 7.21999864e+03 * invT; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - - 1.92377212e+04 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = +3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - + 5.80629934e+04 * invT; + // species 80: C3H8 + species[80] = -2.93546760e-01 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + + 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - + 1.41148884e+04 * invT; } else { - // species 45: CH3OCH2O - species[45] = +8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + - 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - - 2.13762444e+04 * invT; + // species 53: HO2CH2OCHO + species[53] = +1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - + 6.23959608e+04 * invT; + // species 80: C3H8 + species[80] = +9.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + + 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - + 1.78511121e+04 * invT; } // species with midpoint at T=1388 kelvin @@ -7557,25 +7445,33 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.87821271e+03 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - - 5.80629934e+04 * invT; - // species 80: C3H8 - species[80] = -2.93546760e-01 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + - 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - - 1.41148884e+04 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = +2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - + 1.94940940e+04 * invT; + // species 42: IC3H7O2H + species[42] = +5.19265570e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + + 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - + 2.71048486e+04 * invT; + // species 72: C2H5O + species[72] = +4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - + 3.35252925e+03 * invT; } else { - // species 53: HO2CH2OCHO - species[53] = +1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - - 6.23959608e+04 * invT; - // species 80: C3H8 - species[80] = +9.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + - 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - - 1.78511121e+04 * invT; + // species 33: CH3OCH2O2 + species[33] = +1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - + 2.29679238e+04 * invT; + // species 42: IC3H7O2H + species[42] = +1.57046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + + 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - + 3.23268564e+04 * invT; + // species 72: C2H5O + species[72] = +7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - + 6.07274953e+03 * invT; } // species with midpoint at T=1390 kelvin @@ -7652,17 +7548,67 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 8.44380462e+03 * invT; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - - 4.02242792e+04 * invT; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = +1.19855761e+00 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + + 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - + 3.65363161e+04 * invT; + // species 79: SC2H4OH + species[79] = +1.91496477e+00 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + + 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - + 8.62161551e+03 * invT; + // species 83: O2C2H4OH + species[83] = +4.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + + 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - + 2.30857785e+04 * invT; } else { - // species 57: OCH2OCHO - species[57] = +1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - - 4.33647231e+04 * invT; + // species 41: CH3OCH2O2H + species[41] = +1.49370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + + 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - + 4.11001068e+04 * invT; + // species 79: SC2H4OH + species[79] = +7.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + + 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - + 1.07534311e+04 * invT; + // species 83: O2C2H4OH + species[83] = +1.07432659e+01 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + + 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - + 2.55911274e+04 * invT; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + // species 37: CH2OCH2O2H + species[37] = +2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - + 1.44293306e+04 * invT; + } else { + // species 11: C2H3CHO + species[11] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + // species 37: CH2OCH2O2H + species[37] = +1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - + 1.84114867e+04 * invT; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = +2.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + + 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - + 9.43679906e+03 * invT; + } else { + // species 101: AC3H5OOH + species[101] = +1.36837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + + 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - + 1.33165248e+04 * invT; } // species with midpoint at T=1395 kelvin @@ -7686,119 +7632,125 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.97290678e+04 * invT; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - - 4.39526183e+04 * invT; - } else { - // species 61: HOCH2OCO - species[61] = +1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - - 4.65575743e+04 * invT; - } - - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -1.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + - 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - - 1.22953761e+04 * invT; - // species 74: C3KET13 - species[74] = +3.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + - 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - - 3.48902671e+04 * invT; - // species 85: C3H52-13OOH - species[85] = +4.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + - 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - - 1.22759164e+04 * invT; - // species 113: CH3COCH2O2 - species[113] = +5.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + - 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - - 2.06679464e+04 * invT; - } else { - // species 62: C3H6O1-2 - species[62] = +1.19825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + - 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - - 1.69739189e+04 * invT; - // species 74: C3KET13 - species[74] = +1.58927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + - 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - - 3.93774829e+04 * invT; - // species 85: C3H52-13OOH - species[85] = +2.02817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + - 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - - 1.80085066e+04 * invT; - // species 113: CH3COCH2O2 - species[113] = +1.27690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + - 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - - 2.34798669e+04 * invT; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - - 2.02253647e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + species[93] = +3.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + + 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - + 2.75893676e+04 * invT; + // species 96: C3H5-A + species[96] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + // species 105: C2H3OOH + species[105] = +2.14763346e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + + 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - + 8.50786546e+03 * invT; } else { - // species 63: OCHO - species[63] = +6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - - 2.17698466e+04 * invT; + // species 93: HOC3H6O2 + species[93] = +1.42691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + + 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - + 3.14501750e+04 * invT; + // species 96: C3H5-A + species[96] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; + // species 105: C2H3OOH + species[105] = +1.21879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + + 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - + 1.18702589e+04 * invT; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - - 4.41855167e+04 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -1.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + + 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - + 7.43433507e+03 * invT; } else { - // species 65: CH3OCHO - species[65] = +8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + - 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - - 4.64364769e+04 * invT; + // species 99: C2H4O1-2 + species[99] = +6.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + + 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - + 1.04091344e+04 * invT; } - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -2.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + - 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - - 1.00990375e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + species[97] = +1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - + 1.15276540e+04 * invT; + // species 108: C3H4-P + species[108] = +3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + + 2.14840800e+04 * invT; + // species 111: C3H4-A + species[111] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; } else { - // species 66: C3H6O1-3 - species[66] = +1.02363953e+01 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + - 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - - 1.46212029e+04 * invT; + // species 97: CH3CHCO + species[97] = +1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - + 1.42482738e+04 * invT; + // species 108: C3H4-P + species[108] = +9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + + 1.86027700e+04 * invT; + // species 111: C3H4-A + species[111] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +1.85716693e+00 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + - 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - - 4.00314471e+04 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = +2.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + + 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - + 7.82368119e+02 * invT; + // species 15: C2H3CO + species[15] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; + // species 49: O2CH2OCH2O2H + species[49] = +1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - + 3.27628742e+04 * invT; } else { - // species 67: HOCH2O2H - species[67] = +1.16303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + - 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - - 4.31079242e+04 * invT; - } - - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +4.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - - 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - - 2.11640115e+04 * invT; + // species 12: C3H6OOH1-2 + species[12] = +1.24605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + + 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - + 4.20305196e+03 * invT; + // species 15: C2H3CO + species[15] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; + // species 49: O2CH2OCH2O2H + species[49] = +1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - + 3.79207055e+04 * invT; + } + + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; + // species 34: C3H6OOH2-2 + species[34] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; } else { - // species 69: CH3OCO - species[69] = +9.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + - 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - - 2.37525535e+04 * invT; + // species 20: C3H6OOH2-1 + species[20] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; + // species 34: C3H6OOH2-2 + species[34] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; } // species with midpoint at T=1412 kelvin @@ -7814,17 +7766,17 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.49414886e+04 * invT; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +3.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + - 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - - 2.20531823e+04 * invT; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +3.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + + 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + + 3.23432979e+03 * invT; } else { - // species 73: CH2OCHO - species[73] = +8.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + - 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - - 2.39555479e+04 * invT; + // species 95: C2H4O2H + species[95] = +1.04141161e+01 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + + 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + + 9.20494999e+02 * invT; } // species with midpoint at T=1420 kelvin @@ -7840,17 +7792,17 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.68237489e+04 * invT; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + - 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - - 3.86710975e+04 * invT; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = +1.85716693e+00 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + + 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - + 4.00314471e+04 * invT; } else { - // species 77: C3KET21 - species[77] = +1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + - 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - - 4.30657975e+04 * invT; + // species 67: HOCH2O2H + species[67] = +1.16303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + + 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - + 4.31079242e+04 * invT; } // species with midpoint at T=1452 kelvin @@ -7866,17 +7818,56 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.25557758e+04 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +1.29970294e+00 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + - 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - - 2.18866647e+04 * invT; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = +5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - + 4.02242792e+04 * invT; } else { - // species 87: C2H5O2H - species[87] = +1.19442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + - 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - - 2.57408634e+04 * invT; + // species 57: OCH2OCHO + species[57] = +1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - + 4.33647231e+04 * invT; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + species[103] = -1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + + 1.52459425e+04 * invT; + } else { + // species 103: C2H3O1-2 + species[103] = +6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + + 1.26442200e+04 * invT; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = +4.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - + 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - + 2.11640115e+04 * invT; + } else { + // species 69: CH3OCO + species[69] = +9.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + + 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - + 2.37525535e+04 * invT; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = +6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - + 4.39526183e+04 * invT; + } else { + // species 61: HOCH2OCO + species[61] = +1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - + 4.65575743e+04 * invT; } // species with midpoint at T=1674 kelvin @@ -7892,127 +7883,82 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.20169635e+04 * invT; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +3.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + - 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - - 2.75893676e+04 * invT; - // species 96: C3H5-A - species[96] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - // species 105: C2H3OOH - species[105] = +2.14763346e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + - 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - - 8.50786546e+03 * invT; - } else { - // species 93: HOC3H6O2 - species[93] = +1.42691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + - 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - - 3.14501750e+04 * invT; - // species 96: C3H5-A - species[96] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - // species 105: C2H3OOH - species[105] = +1.21879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + - 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - - 1.18702589e+04 * invT; - } - - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +3.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + - 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + - 3.23432979e+03 * invT; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = +3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - + 4.41855167e+04 * invT; } else { - // species 95: C2H4O2H - species[95] = +1.04141161e+01 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + - 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + - 9.20494999e+02 * invT; + // species 65: CH3OCHO + species[65] = +8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - + 4.64364769e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - - 1.15276540e+04 * invT; - // species 108: C3H4-P - species[108] = +3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + - 2.14840800e+04 * invT; - // species 111: C3H4-A - species[111] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = +1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - + 2.02253647e+04 * invT; } else { - // species 97: CH3CHCO - species[97] = +1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - - 1.42482738e+04 * invT; - // species 108: C3H4-P - species[108] = +9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + - 1.86027700e+04 * invT; - // species 111: C3H4-A - species[111] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; + // species 63: OCHO + species[63] = +6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - + 2.17698466e+04 * invT; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -1.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + - 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - - 7.43433507e+03 * invT; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + + 3.45264448e+03 * invT; } else { - // species 99: C2H4O1-2 - species[99] = +6.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + - 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - - 1.04091344e+04 * invT; + // species 13: OH + species[13] = +2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + + 3.69949720e+03 * invT; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +2.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + - 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - - 9.43679906e+03 * invT; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = +3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - + 1.92377212e+04 * invT; } else { - // species 101: AC3H5OOH - species[101] = +1.36837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + - 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - - 1.33165248e+04 * invT; - } - - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = -1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + - 1.52459425e+04 * invT; + // species 45: CH3OCH2O + species[45] = +8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - + 2.13762444e+04 * invT; + } + + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = +3.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + + 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - + 2.20531823e+04 * invT; } else { - // species 103: C2H3O1-2 - species[103] = +6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + - 1.26442200e+04 * invT; + // species 73: CH2OCHO + species[73] = +8.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + + 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - + 2.39555479e+04 * invT; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +1.30767163e+00 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + - 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - - 2.75328269e+04 * invT; + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -2.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + + 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - + 1.00990375e+04 * invT; } else { - // species 107: CH3COCH3 - species[107] = +9.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + - 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - - 3.11167423e+04 * invT; + // species 66: C3H6O1-3 + species[66] = +1.02363953e+01 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + + 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - + 1.46212029e+04 * invT; } } @@ -8025,15 +7971,13 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.60117600e-01; + species[0] = +2.50000000e+00 * logT - 4.60117600e-01; + // species 115: HE + species[115] = +2.50000000e+00 * logT + 9.15348900e-01; // species 116: AR - species[116] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600100e+00; + species[116] = +2.50000000e+00 * logT + 4.36600100e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -8165,10 +8109,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[114] = +4.75420000e+00 * logT + 1.10802800e-02 * T + 1.39666150e-07 * T2 - 1.82640400e-09 * T3 + 4.87407250e-13 * T4 + 5.85454900e-01; - // species 115: HE - species[115] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 9.15348800e-01; // species 117: N2 species[117] = +3.29867700e+00 * logT + 1.40824000e-03 * T - 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - @@ -8302,27 +8242,31 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) species[114] = +8.83104700e+00 * logT + 4.35719500e-03 * T - 2.05453350e-07 * T2 - 7.89574333e-11 * T3 + 1.09413000e-14 * T4 - 2.17791900e+01; - // species 115: HE - species[115] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 9.15348900e-01; // species 117: N2 species[117] = +2.92664000e+00 * logT + 1.48797700e-03 * T - 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +4.94789761e+00 * logT + 3.60474432e-02 * T - - 1.10859966e-05 * T2 + 2.32765625e-09 * T3 - - 2.30317315e-13 * T4 + 8.49926130e+00; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + species[26] = +1.50763450e+00 * logT + 2.39914228e-02 * T - + 4.34455250e-06 * T2 - 3.22278587e-11 * T3 + + 1.22329840e-13 * T4 + 1.67317297e+01; + // species 55: O2CHO + species[55] = +3.96059309e+00 * logT + 1.06002279e-02 * T - + 2.62856675e-06 * T2 + 3.39055753e-10 * T3 - + 7.18719005e-15 * T4 + 1.17807483e+01; } else { - // species 3: CH3COCH2O2H - species[3] = +1.52372810e+01 * logT + 1.44114651e-02 * T - - 2.50645005e-06 * T2 + 2.62357076e-10 * T3 - - 1.15056446e-14 * T4 - 4.77383784e+01; + // species 26: CH3OCH3 + species[26] = +8.27745836e+00 * logT + 1.32135539e-02 * T - + 2.26632181e-06 * T2 + 2.35105502e-10 * T3 - + 1.02483321e-14 * T4 - 2.15190894e+01; + // species 55: O2CHO + species[55] = +7.24075139e+00 * logT + 4.63312951e-03 * T - + 8.18469975e-07 * T2 + 8.65688977e-11 * T3 - + 3.82411747e-15 * T4 - 6.49547212e+00; } // species with midpoint at T=1370 kelvin @@ -8338,109 +8282,72 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.04070262e-14 * T4 - 3.15127868e+01; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +1.19822582e+00 * logT + 3.05579837e-02 * T - - 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - - 1.04963640e-13 * T4 + 2.15566221e+01; - } else { - // species 8: C3H5O - species[8] = +1.02551752e+01 * logT + 1.14983720e-02 * T - - 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - - 8.46394807e-15 * T4 - 2.77655042e+01; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = -2.52854344e-02 * logT + 2.40764754e-02 * T - - 5.59467360e-06 * T2 + 6.94469670e-10 * T3 - - 1.32467154e-14 * T4 + 2.11648750e+01; - // species 16: C3H6OOH1-3 - species[16] = +1.88331465e+00 * logT + 4.40156051e-02 * T - - 1.53929231e-05 * T2 + 3.77382873e-09 * T3 - - 4.38307960e-13 * T4 + 2.14040621e+01; - // species 46: NC3H7O2 - species[46] = +2.10731492e+00 * logT + 3.96164986e-02 * T - - 1.24745800e-05 * T2 + 2.86483433e-09 * T3 - - 3.28100825e-13 * T4 + 1.89082748e+01; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + species[77] = +4.55686367e+00 * logT + 3.57076837e-02 * T - + 9.73560270e-06 * T2 + 1.56898477e-09 * T3 - + 9.24384518e-14 * T4 + 9.97761694e+00; } else { - // species 10: C2H6 - species[10] = +6.10683385e+00 * logT + 1.29236361e-02 * T - - 2.21263598e-06 * T2 + 2.29130575e-10 * T3 - - 9.97254330e-15 * T4 - 1.30081250e+01; - // species 16: C3H6OOH1-3 - species[16] = +1.46881564e+01 * logT + 1.49941200e-02 * T - - 2.62028253e-06 * T2 + 2.75154237e-10 * T3 - - 1.20939738e-14 * T4 - 4.77984492e+01; - // species 46: NC3H7O2 - species[46] = +1.26327059e+01 * logT + 1.69910726e-02 * T - - 2.94433436e-06 * T2 + 3.07398465e-10 * T3 - - 1.34557669e-14 * T4 - 3.85349297e+01; + // species 77: C3KET21 + species[77] = +1.56377776e+01 * logT + 1.44059342e-02 * T - + 2.54404041e-06 * T2 + 2.69025373e-10 * T3 - + 1.18823913e-14 * T4 - 5.13105869e+01; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = +2.92355162e-01 * logT + 3.54321417e-02 * T - - 1.47468162e-05 * T2 + 4.27000413e-09 * T3 - - 5.65360270e-13 * T4 + 2.28878280e+01; - // species 37: CH2OCH2O2H - species[37] = +2.52895507e+00 * logT + 4.24128290e-02 * T - - 1.86703193e-05 * T2 + 5.55464443e-09 * T3 - - 7.41108280e-13 * T4 + 1.76899251e+01; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + species[22] = +2.93313946e+00 * logT + 2.47427911e-02 * T - + 6.06110015e-06 * T2 + 7.82336827e-10 * T3 - + 1.31710834e-14 * T4 + 1.35958355e+01; + // species 84: IC3H7 + species[84] = +1.56896579e+00 * logT + 2.41491224e-02 * T - + 2.40737365e-06 * T2 - 1.08513069e-09 * T3 + + 3.12678730e-13 * T4 + 1.88316438e+01; } else { - // species 11: C2H3CHO - species[11] = +1.04184959e+01 * logT + 9.48963321e-03 * T - - 1.64655265e-06 * T2 + 1.72093068e-10 * T3 - - 7.53968227e-15 * T4 - 3.07235061e+01; - // species 37: CH2OCH2O2H - species[37] = +1.51191783e+01 * logT + 9.23718883e-03 * T - - 1.59563753e-06 * T2 + 1.66371559e-10 * T3 - - 7.27906220e-15 * T4 - 4.85706618e+01; + // species 22: C2H5CO + species[22] = +9.87881997e+00 * logT + 1.17515676e-02 * T - + 2.00307461e-06 * T2 + 2.06950206e-10 * T3 - + 8.99588063e-15 * T4 - 2.49235196e+01; + // species 84: IC3H7 + species[84] = +8.13395737e+00 * logT + 1.58491369e-02 * T - + 2.71518499e-06 * T2 + 2.81320667e-10 * T3 - + 1.22492914e-14 * T4 - 1.90047184e+01; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +2.87774562e+00 * logT + 3.74166999e-02 * T - - 1.18029032e-05 * T2 + 2.59976953e-09 * T3 - - 2.65106405e-13 * T4 + 1.93941340e+01; - // species 15: C2H3CO - species[15] = +1.36242013e+00 * logT + 3.15273972e-02 * T - - 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - - 7.19928825e-13 * T4 + 1.72626546e+01; - // species 49: O2CH2OCH2O2H - species[49] = +1.99640551e+00 * logT + 5.83226232e-02 * T - - 2.76629889e-05 * T2 + 8.66035133e-09 * T3 - - 1.19285251e-12 * T4 + 2.44215005e+01; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + species[107] = +1.30767163e+00 * logT + 2.92021742e-02 * T - + 5.95228085e-06 * T2 + 2.17383362e-10 * T3 + + 1.16937801e-13 * T4 + 1.96395025e+01; } else { - // species 12: C3H6OOH1-2 - species[12] = +1.24605763e+01 * logT + 1.58889526e-02 * T - - 2.66371053e-06 * T2 + 2.71939597e-10 * T3 - - 1.17180812e-14 * T4 - 3.23858947e+01; - // species 15: C2H3CO - species[15] = +9.37467676e+00 * logT + 7.91296900e-03 * T - - 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - - 5.92447452e-15 * T4 - 2.40892696e+01; - // species 49: O2CH2OCH2O2H - species[49] = +1.92038046e+01 * logT + 1.04394841e-02 * T - - 1.80291469e-06 * T2 + 1.87930948e-10 * T3 - - 8.22018035e-15 * T4 - 6.51847273e+01; + // species 107: CH3COCH3 + species[107] = +9.91421984e+00 * logT + 1.46030709e-02 * T - + 2.53042882e-06 * T2 + 2.64227618e-10 * T3 - + 1.15684911e-14 * T4 - 2.86113215e+01; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.41896226e+00 * logT + 3.19255801e-04 * T - - 1.54146359e-07 * T2 + 1.21469165e-10 * T3 - - 2.50488698e-14 * T4 + 2.54433372e+00; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + species[30] = +2.91327415e+00 * logT + 2.03364659e-02 * T - + 4.79856171e-06 * T2 + 6.91595083e-10 * T3 - + 4.28358405e-14 * T4 + 1.16066817e+01; + // species 59: HOCHO + species[59] = +1.43548185e+00 * logT + 1.63363016e-02 * T - + 5.31287105e-06 * T2 + 1.10710992e-09 * T3 - + 1.00544026e-13 * T4 + 1.72885798e+01; } else { - // species 13: OH - species[13] = +2.85376040e+00 * logT + 1.02994334e-03 * T - - 1.16333239e-07 * T2 + 6.45835680e-12 * T3 - - 7.89399617e-17 * T4 + 5.78756825e+00; + // species 30: CH3OCH2 + species[30] = +8.17137842e+00 * logT + 1.10086181e-02 * T - + 1.91176139e-06 * T2 + 1.99879067e-10 * T3 - + 8.75793783e-15 * T4 - 1.78650856e+01; + // species 59: HOCHO + species[59] = +6.68733013e+00 * logT + 5.14289368e-03 * T - + 9.11192565e-07 * T2 + 9.65730543e-11 * T3 - + 4.27230498e-15 * T4 - 1.13104798e+01; } // species with midpoint at T=1378 kelvin @@ -8464,104 +8371,67 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 3.98988080e-15 * T4 - 2.24939155e+01; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +2.09193950e+00 * logT + 4.69220394e-02 * T - - 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - - 7.69922447e-13 * T4 + 2.00178282e+01; - // species 34: C3H6OOH2-2 - species[34] = +2.09193950e+00 * logT + 4.69220394e-02 * T - - 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - - 7.69922447e-13 * T4 + 2.00178282e+01; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.42163221e+01 * logT + 1.43382450e-02 * T - - 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - - 1.04440493e-14 * T4 - 4.35770997e+01; - // species 34: C3H6OOH2-2 - species[34] = +1.42163221e+01 * logT + 1.43382450e-02 * T - - 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - - 1.04440493e-14 * T4 - 4.35770997e+01; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +2.93313946e+00 * logT + 2.47427911e-02 * T - - 6.06110015e-06 * T2 + 7.82336827e-10 * T3 - - 1.31710834e-14 * T4 + 1.35958355e+01; - // species 84: IC3H7 - species[84] = +1.56896579e+00 * logT + 2.41491224e-02 * T - - 2.40737365e-06 * T2 - 1.08513069e-09 * T3 + - 3.12678730e-13 * T4 + 1.88316438e+01; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + species[62] = -1.21988153e+00 * logT + 4.28578772e-02 * T - + 1.58765125e-05 * T2 + 4.05879120e-09 * T3 - + 4.85385758e-13 * T4 + 2.88467826e+01; + // species 74: C3KET13 + species[74] = +3.55241022e+00 * logT + 4.18720270e-02 * T - + 1.47275185e-05 * T2 + 3.66609667e-09 * T3 - + 4.37614943e-13 * T4 + 1.42082894e+01; + // species 85: C3H52-13OOH + species[85] = +4.12253742e+00 * logT + 5.19553611e-02 * T - + 1.91866863e-05 * T2 + 4.86172123e-09 * T3 - + 5.74551340e-13 * T4 + 1.48367359e+01; + // species 113: CH3COCH2O2 + species[113] = +5.95535468e+00 * logT + 2.70255205e-02 * T - + 6.86925155e-06 * T2 + 1.17911950e-09 * T3 - + 1.00980639e-13 * T4 + 5.21436049e+00; } else { - // species 22: C2H5CO - species[22] = +9.87881997e+00 * logT + 1.17515676e-02 * T - - 2.00307461e-06 * T2 + 2.06950206e-10 * T3 - - 8.99588063e-15 * T4 - 2.49235196e+01; - // species 84: IC3H7 - species[84] = +8.13395737e+00 * logT + 1.58491369e-02 * T - - 2.71518499e-06 * T2 + 2.81320667e-10 * T3 - - 1.22492914e-14 * T4 - 1.90047184e+01; + // species 62: C3H6O1-2 + species[62] = +1.19825289e+01 * logT + 1.23964696e-02 * T - + 2.19556907e-06 * T2 + 2.32637061e-10 * T3 - + 1.02896282e-14 * T4 - 4.22894035e+01; + // species 74: C3KET13 + species[74] = +1.58927479e+01 * logT + 1.40990923e-02 * T - + 2.48059426e-06 * T2 + 2.61664066e-10 * T3 - + 1.15372232e-14 * T4 - 5.26049341e+01; + // species 85: C3H52-13OOH + species[85] = +2.02817964e+01 * logT + 1.48155431e-02 * T - + 2.62751693e-06 * T2 + 2.78654484e-10 * T3 - + 1.23327229e-14 * T4 - 7.22688262e+01; + // species 113: CH3COCH2O2 + species[113] = +1.27690342e+01 * logT + 1.42554828e-02 * T - + 2.46410730e-06 * T2 + 2.56816307e-10 * T3 - + 1.12277634e-14 * T4 - 3.27155799e+01; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = +2.65196584e+00 * logT + 5.74638149e-02 * T - - 2.36095433e-05 * T2 + 6.85305190e-09 * T3 - - 9.21968467e-13 * T4 + 2.01547955e+01; - // species 31: C3H6OOH2-1O2 - species[31] = +2.65196584e+00 * logT + 5.74638149e-02 * T - - 2.36095433e-05 * T2 + 6.85305190e-09 * T3 - - 9.21968467e-13 * T4 + 2.01547955e+01; - // species 81: C3H51-23OOH - species[81] = +2.55619708e+00 * logT + 6.13504487e-02 * T - - 2.61602695e-05 * T2 + 7.60693430e-09 * T3 - - 1.00557877e-12 * T4 + 2.21043799e+01; - // species 88: NC3H7 - species[88] = +4.89680103e-01 * logT + 3.17745383e-02 * T - - 8.47103755e-06 * T2 + 1.42407633e-09 * T3 - - 9.70265177e-14 * T4 + 2.33241310e+01; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + species[8] = +1.19822582e+00 * logT + 3.05579837e-02 * T - + 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - + 1.04963640e-13 * T4 + 2.15566221e+01; } else { - // species 23: C3H6OOH1-2O2 - species[23] = +1.91759159e+01 * logT + 1.59857013e-02 * T - - 2.80653189e-06 * T2 + 2.95626832e-10 * T3 - - 1.30219260e-14 * T4 - 6.77512936e+01; - // species 31: C3H6OOH2-1O2 - species[31] = +1.91759159e+01 * logT + 1.59857013e-02 * T - - 2.80653189e-06 * T2 + 2.95626832e-10 * T3 - - 1.30219260e-14 * T4 - 6.77512936e+01; - // species 81: C3H51-23OOH - species[81] = +2.12378169e+01 * logT + 1.39519596e-02 * T - - 2.47269611e-06 * T2 + 2.62127130e-10 * T3 - - 1.15981391e-14 * T4 - 7.69636561e+01; - // species 88: NC3H7 - species[88] = +8.87891888e+00 * logT + 1.51926066e-02 * T - - 2.59910850e-06 * T2 + 2.69033232e-10 * T3 - - 1.17061178e-14 * T4 - 2.29020523e+01; + // species 8: C3H5O + species[8] = +1.02551752e+01 * logT + 1.14983720e-02 * T - + 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - + 8.46394807e-15 * T4 - 2.77655042e+01; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +1.50763450e+00 * logT + 2.39914228e-02 * T - - 4.34455250e-06 * T2 - 3.22278587e-11 * T3 + - 1.22329840e-13 * T4 + 1.67317297e+01; - // species 55: O2CHO - species[55] = +3.96059309e+00 * logT + 1.06002279e-02 * T - - 2.62856675e-06 * T2 + 3.39055753e-10 * T3 - - 7.18719005e-15 * T4 + 1.17807483e+01; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + species[3] = +4.94789761e+00 * logT + 3.60474432e-02 * T - + 1.10859966e-05 * T2 + 2.32765625e-09 * T3 - + 2.30317315e-13 * T4 + 8.49926130e+00; } else { - // species 26: CH3OCH3 - species[26] = +8.27745836e+00 * logT + 1.32135539e-02 * T - - 2.26632181e-06 * T2 + 2.35105502e-10 * T3 - - 1.02483321e-14 * T4 - 2.15190894e+01; - // species 55: O2CHO - species[55] = +7.24075139e+00 * logT + 4.63312951e-03 * T - - 8.18469975e-07 * T2 + 8.65688977e-11 * T3 - - 3.82411747e-15 * T4 - 6.49547212e+00; + // species 3: CH3COCH2O2H + species[3] = +1.52372810e+01 * logT + 1.44114651e-02 * T - + 2.50645005e-06 * T2 + 2.62357076e-10 * T3 - + 1.15056446e-14 * T4 - 4.77383784e+01; } // species with midpoint at T=1382 kelvin @@ -8593,54 +8463,46 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 8.95537545e-15 * T4 - 1.43478655e+01; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +2.91327415e+00 * logT + 2.03364659e-02 * T - - 4.79856171e-06 * T2 + 6.91595083e-10 * T3 - - 4.28358405e-14 * T4 + 1.16066817e+01; - // species 59: HOCHO - species[59] = +1.43548185e+00 * logT + 1.63363016e-02 * T - - 5.31287105e-06 * T2 + 1.10710992e-09 * T3 - - 1.00544026e-13 * T4 + 1.72885798e+01; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + species[87] = +1.29970294e+00 * logT + 3.65488420e-02 * T - + 1.26404437e-05 * T2 + 3.06582268e-09 * T3 - + 3.53405582e-13 * T4 + 2.02719078e+01; } else { - // species 30: CH3OCH2 - species[30] = +8.17137842e+00 * logT + 1.10086181e-02 * T - - 1.91176139e-06 * T2 + 1.99879067e-10 * T3 - - 8.75793783e-15 * T4 - 1.78650856e+01; - // species 59: HOCHO - species[59] = +6.68733013e+00 * logT + 5.14289368e-03 * T - - 9.11192565e-07 * T2 + 9.65730543e-11 * T3 - - 4.27230498e-15 * T4 - 1.13104798e+01; + // species 87: C2H5O2H + species[87] = +1.19442992e+01 * logT + 1.26271597e-02 * T - + 2.20888377e-06 * T2 + 2.32109118e-10 * T3 - + 1.02067240e-14 * T4 - 3.73382394e+01; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = +2.21029612e+00 * logT + 3.68877454e-02 * T - - 1.41280778e-05 * T2 + 3.85768443e-09 * T3 - - 4.92826175e-13 * T4 + 1.91463601e+01; - // species 42: IC3H7O2H - species[42] = +5.19265570e-01 * logT + 5.32111228e-02 * T - - 2.02578446e-05 * T2 + 5.44489043e-09 * T3 - - 6.84378083e-13 * T4 + 2.40815065e+01; - // species 72: C2H5O - species[72] = +4.94420708e-01 * logT + 2.71774434e-02 * T - - 8.29545050e-06 * T2 + 1.71734733e-09 * T3 - - 1.62124229e-13 * T4 + 2.28079378e+01; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + species[10] = -2.52854344e-02 * logT + 2.40764754e-02 * T - + 5.59467360e-06 * T2 + 6.94469670e-10 * T3 - + 1.32467154e-14 * T4 + 2.11648750e+01; + // species 16: C3H6OOH1-3 + species[16] = +1.88331465e+00 * logT + 4.40156051e-02 * T - + 1.53929231e-05 * T2 + 3.77382873e-09 * T3 - + 4.38307960e-13 * T4 + 2.14040621e+01; + // species 46: NC3H7O2 + species[46] = +2.10731492e+00 * logT + 3.96164986e-02 * T - + 1.24745800e-05 * T2 + 2.86483433e-09 * T3 - + 3.28100825e-13 * T4 + 1.89082748e+01; } else { - // species 33: CH3OCH2O2 - species[33] = +1.24249729e+01 * logT + 1.18705986e-02 * T - - 2.03953266e-06 * T2 + 2.11770270e-10 * T3 - - 9.23569667e-15 * T4 - 3.53740145e+01; - // species 42: IC3H7O2H - species[42] = +1.57046391e+01 * logT + 1.65924516e-02 * T - - 2.88625467e-06 * T2 + 3.02151023e-10 * T3 - - 1.32521028e-14 * T4 - 5.71735156e+01; - // species 72: C2H5O - species[72] = +7.87339772e+00 * logT + 1.13072907e-02 * T - - 1.92210711e-06 * T2 + 1.98138035e-10 * T3 - - 8.59736345e-15 * T4 - 1.73416790e+01; + // species 10: C2H6 + species[10] = +6.10683385e+00 * logT + 1.29236361e-02 * T - + 2.21263598e-06 * T2 + 2.29130575e-10 * T3 - + 9.97254330e-15 * T4 - 1.30081250e+01; + // species 16: C3H6OOH1-3 + species[16] = +1.46881564e+01 * logT + 1.49941200e-02 * T - + 2.62028253e-06 * T2 + 2.75154237e-10 * T3 - + 1.20939738e-14 * T4 - 4.77984492e+01; + // species 46: NC3H7O2 + species[46] = +1.26327059e+01 * logT + 1.69910726e-02 * T - + 2.94433436e-06 * T2 + 3.07398465e-10 * T3 - + 1.34557669e-14 * T4 - 3.85349297e+01; } // species with midpoint at T=1385 kelvin @@ -8664,46 +8526,62 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.97518325e-15 * T4 - 4.71963886e+00; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +1.19855761e+00 * logT + 4.59060764e-02 * T - - 1.83126210e-05 * T2 + 4.97729900e-09 * T3 - - 6.15143613e-13 * T4 + 2.31339904e+01; - // species 79: SC2H4OH - species[79] = +1.91496477e+00 * logT + 2.45693145e-02 * T - - 8.15376995e-06 * T2 + 2.04094120e-09 * T3 - - 2.51960907e-13 * T4 + 1.65987309e+01; - // species 83: O2C2H4OH - species[83] = +4.11839445e+00 * logT + 2.72240632e-02 * T - - 8.04122150e-06 * T2 + 1.72344469e-09 * T3 - - 1.82902542e-13 * T4 + 1.28482112e+01; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + species[23] = +2.65196584e+00 * logT + 5.74638149e-02 * T - + 2.36095433e-05 * T2 + 6.85305190e-09 * T3 - + 9.21968467e-13 * T4 + 2.01547955e+01; + // species 31: C3H6OOH2-1O2 + species[31] = +2.65196584e+00 * logT + 5.74638149e-02 * T - + 2.36095433e-05 * T2 + 6.85305190e-09 * T3 - + 9.21968467e-13 * T4 + 2.01547955e+01; + // species 81: C3H51-23OOH + species[81] = +2.55619708e+00 * logT + 6.13504487e-02 * T - + 2.61602695e-05 * T2 + 7.60693430e-09 * T3 - + 1.00557877e-12 * T4 + 2.21043799e+01; + // species 88: NC3H7 + species[88] = +4.89680103e-01 * logT + 3.17745383e-02 * T - + 8.47103755e-06 * T2 + 1.42407633e-09 * T3 - + 9.70265177e-14 * T4 + 2.33241310e+01; } else { - // species 41: CH3OCH2O2H - species[41] = +1.49370964e+01 * logT + 1.19465829e-02 * T - - 2.06373180e-06 * T2 + 2.15140863e-10 * T3 - - 9.41069848e-15 * T4 - 4.99552737e+01; - // species 79: SC2H4OH - species[79] = +7.83524517e+00 * logT + 1.08808198e-02 * T - - 1.84347063e-06 * T2 + 1.89533787e-10 * T3 - - 8.20722377e-15 * T4 - 1.53495702e+01; - // species 83: O2C2H4OH - species[83] = +1.07432659e+01 * logT + 1.30957787e-02 * T - - 2.22685044e-06 * T2 + 2.29516246e-10 * T3 - - 9.95575282e-15 * T4 - 2.33254953e+01; + // species 23: C3H6OOH1-2O2 + species[23] = +1.91759159e+01 * logT + 1.59857013e-02 * T - + 2.80653189e-06 * T2 + 2.95626832e-10 * T3 - + 1.30219260e-14 * T4 - 6.77512936e+01; + // species 31: C3H6OOH2-1O2 + species[31] = +1.91759159e+01 * logT + 1.59857013e-02 * T - + 2.80653189e-06 * T2 + 2.95626832e-10 * T3 - + 1.30219260e-14 * T4 - 6.77512936e+01; + // species 81: C3H51-23OOH + species[81] = +2.12378169e+01 * logT + 1.39519596e-02 * T - + 2.47269611e-06 * T2 + 2.62127130e-10 * T3 - + 1.15981391e-14 * T4 - 7.69636561e+01; + // species 88: NC3H7 + species[88] = +8.87891888e+00 * logT + 1.51926066e-02 * T - + 2.59910850e-06 * T2 + 2.69033232e-10 * T3 - + 1.17061178e-14 * T4 - 2.29020523e+01; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +3.25889339e+00 * logT + 2.22146359e-02 * T - - 3.89278170e-06 * T2 - 8.04947193e-11 * T3 + - 1.12978624e-13 * T4 + 1.23680069e+01; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + species[53] = +3.47935703e+00 * logT + 4.02952392e-02 * T - + 1.65054648e-05 * T2 + 4.47867057e-09 * T3 - + 5.46503950e-13 * T4 + 1.52521392e+01; + // species 80: C3H8 + species[80] = -2.93546760e-01 * logT + 3.63870253e-02 * T - + 9.75248115e-06 * T2 + 1.65300142e-09 * T3 - + 1.13979947e-13 * T4 + 2.41087380e+01; } else { - // species 45: CH3OCH2O - species[45] = +8.60261845e+00 * logT + 1.35772195e-02 * T - - 2.42330801e-06 * T2 + 2.59255398e-10 * T3 - - 1.15658406e-14 * T4 - 1.75775023e+01; + // species 53: HO2CH2OCHO + species[53] = +1.64584298e+01 * logT + 8.52683511e-03 * T - + 1.52056750e-06 * T2 + 1.61865636e-10 * T3 - + 7.18290835e-15 * T4 - 5.38924139e+01; + // species 80: C3H8 + species[80] = +9.30903615e+00 * logT + 1.73199401e-02 * T - + 2.96003154e-06 * T2 + 3.06183260e-10 * T3 - + 1.33162522e-14 * T4 - 2.87649046e+01; } // species with midpoint at T=1388 kelvin @@ -8735,25 +8613,33 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.04342532e-14 * T4 - 2.00160668e+01; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +3.47935703e+00 * logT + 4.02952392e-02 * T - - 1.65054648e-05 * T2 + 4.47867057e-09 * T3 - - 5.46503950e-13 * T4 + 1.52521392e+01; - // species 80: C3H8 - species[80] = -2.93546760e-01 * logT + 3.63870253e-02 * T - - 9.75248115e-06 * T2 + 1.65300142e-09 * T3 - - 1.13979947e-13 * T4 + 2.41087380e+01; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + species[33] = +2.21029612e+00 * logT + 3.68877454e-02 * T - + 1.41280778e-05 * T2 + 3.85768443e-09 * T3 - + 4.92826175e-13 * T4 + 1.91463601e+01; + // species 42: IC3H7O2H + species[42] = +5.19265570e-01 * logT + 5.32111228e-02 * T - + 2.02578446e-05 * T2 + 5.44489043e-09 * T3 - + 6.84378083e-13 * T4 + 2.40815065e+01; + // species 72: C2H5O + species[72] = +4.94420708e-01 * logT + 2.71774434e-02 * T - + 8.29545050e-06 * T2 + 1.71734733e-09 * T3 - + 1.62124229e-13 * T4 + 2.28079378e+01; } else { - // species 53: HO2CH2OCHO - species[53] = +1.64584298e+01 * logT + 8.52683511e-03 * T - - 1.52056750e-06 * T2 + 1.61865636e-10 * T3 - - 7.18290835e-15 * T4 - 5.38924139e+01; - // species 80: C3H8 - species[80] = +9.30903615e+00 * logT + 1.73199401e-02 * T - - 2.96003154e-06 * T2 + 3.06183260e-10 * T3 - - 1.33162522e-14 * T4 - 2.87649046e+01; + // species 33: CH3OCH2O2 + species[33] = +1.24249729e+01 * logT + 1.18705986e-02 * T - + 2.03953266e-06 * T2 + 2.11770270e-10 * T3 - + 9.23569667e-15 * T4 - 3.53740145e+01; + // species 42: IC3H7O2H + species[42] = +1.57046391e+01 * logT + 1.65924516e-02 * T - + 2.88625467e-06 * T2 + 3.02151023e-10 * T3 - + 1.32521028e-14 * T4 - 5.71735156e+01; + // species 72: C2H5O + species[72] = +7.87339772e+00 * logT + 1.13072907e-02 * T - + 1.92210711e-06 * T2 + 1.98138035e-10 * T3 - + 8.59736345e-15 * T4 - 1.73416790e+01; } // species with midpoint at T=1390 kelvin @@ -8830,17 +8716,67 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.09460905e-15 * T4 - 2.79197220e+01; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +5.19690837e+00 * logT + 1.58839723e-02 * T + - 1.76770274e-07 * T2 - 2.03485641e-09 * T3 + - 4.86654503e-13 * T4 + 6.11645828e+00; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + species[41] = +1.19855761e+00 * logT + 4.59060764e-02 * T - + 1.83126210e-05 * T2 + 4.97729900e-09 * T3 - + 6.15143613e-13 * T4 + 2.31339904e+01; + // species 79: SC2H4OH + species[79] = +1.91496477e+00 * logT + 2.45693145e-02 * T - + 8.15376995e-06 * T2 + 2.04094120e-09 * T3 - + 2.51960907e-13 * T4 + 1.65987309e+01; + // species 83: O2C2H4OH + species[83] = +4.11839445e+00 * logT + 2.72240632e-02 * T - + 8.04122150e-06 * T2 + 1.72344469e-09 * T3 - + 1.82902542e-13 * T4 + 1.28482112e+01; } else { - // species 57: OCH2OCHO - species[57] = +1.20233916e+01 * logT + 8.11262659e-03 * T - - 1.45678231e-06 * T2 + 1.55780128e-10 * T3 - - 6.93438812e-15 * T4 - 3.33691809e+01; + // species 41: CH3OCH2O2H + species[41] = +1.49370964e+01 * logT + 1.19465829e-02 * T - + 2.06373180e-06 * T2 + 2.15140863e-10 * T3 - + 9.41069848e-15 * T4 - 4.99552737e+01; + // species 79: SC2H4OH + species[79] = +7.83524517e+00 * logT + 1.08808198e-02 * T - + 1.84347063e-06 * T2 + 1.89533787e-10 * T3 - + 8.20722377e-15 * T4 - 1.53495702e+01; + // species 83: O2C2H4OH + species[83] = +1.07432659e+01 * logT + 1.30957787e-02 * T - + 2.22685044e-06 * T2 + 2.29516246e-10 * T3 - + 9.95575282e-15 * T4 - 2.33254953e+01; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + species[11] = +2.92355162e-01 * logT + 3.54321417e-02 * T - + 1.47468162e-05 * T2 + 4.27000413e-09 * T3 - + 5.65360270e-13 * T4 + 2.28878280e+01; + // species 37: CH2OCH2O2H + species[37] = +2.52895507e+00 * logT + 4.24128290e-02 * T - + 1.86703193e-05 * T2 + 5.55464443e-09 * T3 - + 7.41108280e-13 * T4 + 1.76899251e+01; + } else { + // species 11: C2H3CHO + species[11] = +1.04184959e+01 * logT + 9.48963321e-03 * T - + 1.64655265e-06 * T2 + 1.72093068e-10 * T3 - + 7.53968227e-15 * T4 - 3.07235061e+01; + // species 37: CH2OCH2O2H + species[37] = +1.51191783e+01 * logT + 9.23718883e-03 * T - + 1.59563753e-06 * T2 + 1.66371559e-10 * T3 - + 7.27906220e-15 * T4 - 4.85706618e+01; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + species[101] = +2.43934647e+00 * logT + 4.02070638e-02 * T - + 1.47661339e-05 * T2 + 3.82385333e-09 * T3 - + 4.62926278e-13 * T4 + 1.70549969e+01; + } else { + // species 101: AC3H5OOH + species[101] = +1.36837693e+01 * logT + 1.33968049e-02 * T - + 2.30766816e-06 * T2 + 2.39996319e-10 * T3 - + 1.04777497e-14 * T4 - 4.31904193e+01; } // species with midpoint at T=1395 kelvin @@ -8864,119 +8800,125 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 6.40933485e-15 * T4 - 2.03883545e+01; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +6.08180801e+00 * logT + 1.28768359e-02 * T + - 1.02209709e-06 * T2 - 2.03384974e-09 * T3 + - 4.49551398e-13 * T4 + 2.54054449e+00; - } else { - // species 61: HOCH2OCO - species[61] = +1.13737391e+01 * logT + 8.17663898e-03 * T - - 1.46017011e-06 * T2 + 1.55565205e-10 * T3 - - 6.90692057e-15 * T4 - 2.86035265e+01; - } - - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = -1.21988153e+00 * logT + 4.28578772e-02 * T - - 1.58765125e-05 * T2 + 4.05879120e-09 * T3 - - 4.85385758e-13 * T4 + 2.88467826e+01; - // species 74: C3KET13 - species[74] = +3.55241022e+00 * logT + 4.18720270e-02 * T - - 1.47275185e-05 * T2 + 3.66609667e-09 * T3 - - 4.37614943e-13 * T4 + 1.42082894e+01; - // species 85: C3H52-13OOH - species[85] = +4.12253742e+00 * logT + 5.19553611e-02 * T - - 1.91866863e-05 * T2 + 4.86172123e-09 * T3 - - 5.74551340e-13 * T4 + 1.48367359e+01; - // species 113: CH3COCH2O2 - species[113] = +5.95535468e+00 * logT + 2.70255205e-02 * T - - 6.86925155e-06 * T2 + 1.17911950e-09 * T3 - - 1.00980639e-13 * T4 + 5.21436049e+00; - } else { - // species 62: C3H6O1-2 - species[62] = +1.19825289e+01 * logT + 1.23964696e-02 * T - - 2.19556907e-06 * T2 + 2.32637061e-10 * T3 - - 1.02896282e-14 * T4 - 4.22894035e+01; - // species 74: C3KET13 - species[74] = +1.58927479e+01 * logT + 1.40990923e-02 * T - - 2.48059426e-06 * T2 + 2.61664066e-10 * T3 - - 1.15372232e-14 * T4 - 5.26049341e+01; - // species 85: C3H52-13OOH - species[85] = +2.02817964e+01 * logT + 1.48155431e-02 * T - - 2.62751693e-06 * T2 + 2.78654484e-10 * T3 - - 1.23327229e-14 * T4 - 7.22688262e+01; - // species 113: CH3COCH2O2 - species[113] = +1.27690342e+01 * logT + 1.42554828e-02 * T - - 2.46410730e-06 * T2 + 2.56816307e-10 * T3 - - 1.12277634e-14 * T4 - 3.27155799e+01; - } - - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +1.35213452e+00 * logT + 1.50082004e-02 * T - - 5.49480705e-06 * T2 + 1.24559947e-09 * T3 - - 1.20253625e-13 * T4 + 1.74373147e+01; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + species[93] = +3.06954289e+00 * logT + 4.43105640e-02 * T - + 1.59318130e-05 * T2 + 4.21364290e-09 * T3 - + 5.31879753e-13 * T4 + 1.83891218e+01; + // species 96: C3H5-A + species[96] = -5.29131958e-01 * logT + 3.34559100e-02 * T - + 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - + 4.33145850e-13 * T4 + 2.53067131e+01; + // species 105: C2H3OOH + species[105] = +2.14763346e-01 * logT + 4.40080434e-02 * T - + 2.29968474e-05 * T2 + 7.90539883e-09 * T3 - + 1.17787870e-12 * T4 + 2.35437100e+01; } else { - // species 63: OCHO - species[63] = +6.12628782e+00 * logT + 3.75602932e-03 * T - - 7.10051760e-07 * T2 + 7.88097333e-11 * T3 - - 3.60419127e-15 * T4 - 8.01574694e+00; + // species 93: HOC3H6O2 + species[93] = +1.42691004e+01 * logT + 1.71837825e-02 * T - + 2.91709768e-06 * T2 + 3.00331397e-10 * T3 - + 1.30179052e-14 * T4 - 4.15295035e+01; + // species 96: C3H5-A + species[96] = +8.45883958e+00 * logT + 1.12695483e-02 * T - + 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - + 8.59795075e-15 * T4 - 2.25809450e+01; + // species 105: C2H3OOH + species[105] = +1.21879394e+01 * logT + 7.54512107e-03 * T - + 1.30896238e-06 * T2 + 1.36791416e-10 * T3 - + 5.99242955e-15 * T4 - 3.78377265e+01; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +3.08839783e+00 * logT + 2.03760048e-02 * T - - 3.42388520e-06 * T2 - 2.42728734e-10 * T3 + - 1.40532554e-13 * T4 + 1.25364719e+01; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + species[99] = -1.44361790e+00 * logT + 2.91837107e-02 * T - + 9.84025270e-06 * T2 + 2.22490858e-09 * T3 - + 2.25534836e-13 * T4 + 2.95212453e+01; } else { - // species 65: CH3OCHO - species[65] = +8.69123518e+00 * logT + 1.15503122e-02 * T - - 2.13891243e-06 * T2 + 2.34177686e-10 * T3 - - 1.06083388e-14 * T4 - 1.89301478e+01; + // species 99: C2H4O1-2 + species[99] = +6.99485763e+00 * logT + 1.00772459e-02 * T - + 1.72610466e-06 * T2 + 1.78857072e-10 * T3 - + 7.78908857e-15 * T4 - 1.59857976e+01; } - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = -2.75717996e+00 * logT + 4.26371602e-02 * T - - 1.28415615e-05 * T2 + 2.20993736e-09 * T3 - - 1.32798331e-13 * T4 + 3.67181804e+01; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + species[97] = +1.48380119e+00 * logT + 3.22203013e-02 * T - + 1.35125016e-05 * T2 + 4.01663880e-09 * T3 - + 5.45914828e-13 * T4 + 1.71552068e+01; + // species 108: C3H4-P + species[108] = +3.02973000e+00 * logT + 1.49896100e-02 * T - + 6.99250000e-07 * T2 - 1.32320633e-09 * T3 + + 3.47054250e-13 * T4 + 8.00459400e+00; + // species 111: C3H4-A + species[111] = +2.53983100e+00 * logT + 1.63343700e-02 * T - + 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + + 4.32282750e-13 * T4 + 9.93570200e+00; } else { - // species 66: C3H6O1-3 - species[66] = +1.02363953e+01 * logT + 1.50514705e-02 * T - - 2.81818267e-06 * T2 + 3.10821152e-10 * T3 - - 1.41525610e-14 * T4 - 3.36724732e+01; + // species 97: CH3CHCO + species[97] = +1.00219123e+01 * logT + 9.56966300e-03 * T - + 1.63110822e-06 * T2 + 1.68410569e-10 * T3 - + 7.31483142e-15 * T4 - 2.77829973e+01; + // species 108: C3H4-P + species[108] = +9.76810200e+00 * logT + 5.21915100e-03 * T - + 1.87657000e-07 * T2 - 9.97397000e-11 * T3 + + 1.27696950e-14 * T4 - 3.02067800e+01; + // species 111: C3H4-A + species[111] = +9.77625600e+00 * logT + 5.30213800e-03 * T - + 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + + 1.27239525e-14 * T4 - 3.07706100e+01; } - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +1.85716693e+00 * logT + 3.23153132e-02 * T - - 1.34964451e-05 * T2 + 3.72314947e-09 * T3 - - 4.53210258e-13 * T4 + 1.90917729e+01; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + species[12] = +2.87774562e+00 * logT + 3.74166999e-02 * T - + 1.18029032e-05 * T2 + 2.59976953e-09 * T3 - + 2.65106405e-13 * T4 + 1.93941340e+01; + // species 15: C2H3CO + species[15] = +1.36242013e+00 * logT + 3.15273972e-02 * T - + 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - + 7.19928825e-13 * T4 + 1.72626546e+01; + // species 49: O2CH2OCH2O2H + species[49] = +1.99640551e+00 * logT + 5.83226232e-02 * T - + 2.76629889e-05 * T2 + 8.66035133e-09 * T3 - + 1.19285251e-12 * T4 + 2.44215005e+01; } else { - // species 67: HOCH2O2H - species[67] = +1.16303827e+01 * logT + 7.15133688e-03 * T - - 1.19517515e-06 * T2 + 1.21924264e-10 * T3 - - 5.25498810e-15 * T4 - 3.24276725e+01; + // species 12: C3H6OOH1-2 + species[12] = +1.24605763e+01 * logT + 1.58889526e-02 * T - + 2.66371053e-06 * T2 + 2.71939597e-10 * T3 - + 1.17180812e-14 * T4 - 3.23858947e+01; + // species 15: C2H3CO + species[15] = +9.37467676e+00 * logT + 7.91296900e-03 * T - + 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - + 5.92447452e-15 * T4 - 2.40892696e+01; + // species 49: O2CH2OCH2O2H + species[49] = +1.92038046e+01 * logT + 1.04394841e-02 * T - + 1.80291469e-06 * T2 + 1.87930948e-10 * T3 - + 8.22018035e-15 * T4 - 6.51847273e+01; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +4.16215406e+00 * logT + 1.38037511e-02 * T - - 1.54243054e-07 * T2 - 1.52143605e-09 * T3 + - 3.67274080e-13 * T4 + 8.68327214e+00; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + species[20] = +2.09193950e+00 * logT + 4.69220394e-02 * T - + 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - + 7.69922447e-13 * T4 + 2.00178282e+01; + // species 34: C3H6OOH2-2 + species[34] = +2.09193950e+00 * logT + 4.69220394e-02 * T - + 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - + 7.69922447e-13 * T4 + 2.00178282e+01; } else { - // species 69: CH3OCO - species[69] = +9.73659803e+00 * logT + 7.42432713e-03 * T - - 1.32820890e-06 * T2 + 1.41677048e-10 * T3 - - 6.29562310e-15 * T4 - 2.35950854e+01; + // species 20: C3H6OOH2-1 + species[20] = +1.42163221e+01 * logT + 1.43382450e-02 * T - + 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - + 1.04440493e-14 * T4 - 4.35770997e+01; + // species 34: C3H6OOH2-2 + species[34] = +1.42163221e+01 * logT + 1.43382450e-02 * T - + 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - + 1.04440493e-14 * T4 - 4.35770997e+01; } // species with midpoint at T=1412 kelvin @@ -8992,17 +8934,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.14375570e-15 * T4 - 1.74210530e+01; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +3.22498899e+00 * logT + 1.90239604e-02 * T - - 4.77692132e-06 * T2 + 5.69073280e-10 * T3 + - 2.13733677e-15 * T4 + 1.35344729e+01; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + species[95] = +3.54721135e+00 * logT + 2.68422848e-02 * T - + 9.23031080e-06 * T2 + 2.23625220e-09 * T3 - + 2.48860154e-13 * T4 + 1.39436666e+01; } else { - // species 73: CH2OCHO - species[73] = +8.44397265e+00 * logT + 8.81405857e-03 * T - - 1.61514809e-06 * T2 + 1.75641164e-10 * T3 - - 7.92017097e-15 * T4 - 1.50534594e+01; + // species 95: C2H4O2H + species[95] = +1.04141161e+01 * logT + 1.03535418e-02 * T - + 1.70401309e-06 * T2 + 1.71776067e-10 * T3 - + 7.33608105e-15 * T4 - 2.27319861e+01; } // species with midpoint at T=1420 kelvin @@ -9018,17 +8960,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.08960870e-15 * T4 - 3.20700633e+01; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +4.55686367e+00 * logT + 3.57076837e-02 * T - - 9.73560270e-06 * T2 + 1.56898477e-09 * T3 - - 9.24384518e-14 * T4 + 9.97761694e+00; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + species[67] = +1.85716693e+00 * logT + 3.23153132e-02 * T - + 1.34964451e-05 * T2 + 3.72314947e-09 * T3 - + 4.53210258e-13 * T4 + 1.90917729e+01; } else { - // species 77: C3KET21 - species[77] = +1.56377776e+01 * logT + 1.44059342e-02 * T - - 2.54404041e-06 * T2 + 2.69025373e-10 * T3 - - 1.18823913e-14 * T4 - 5.13105869e+01; + // species 67: HOCH2O2H + species[67] = +1.16303827e+01 * logT + 7.15133688e-03 * T - + 1.19517515e-06 * T2 + 1.21924264e-10 * T3 - + 5.25498810e-15 * T4 - 3.24276725e+01; } // species with midpoint at T=1452 kelvin @@ -9044,17 +8986,56 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.54446722e-15 * T4 - 6.63865583e+00; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +1.29970294e+00 * logT + 3.65488420e-02 * T - - 1.26404437e-05 * T2 + 3.06582268e-09 * T3 - - 3.53405582e-13 * T4 + 2.02719078e+01; + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + species[57] = +5.19690837e+00 * logT + 1.58839723e-02 * T + + 1.76770274e-07 * T2 - 2.03485641e-09 * T3 + + 4.86654503e-13 * T4 + 6.11645828e+00; } else { - // species 87: C2H5O2H - species[87] = +1.19442992e+01 * logT + 1.26271597e-02 * T - - 2.20888377e-06 * T2 + 2.32109118e-10 * T3 - - 1.02067240e-14 * T4 - 3.73382394e+01; + // species 57: OCH2OCHO + species[57] = +1.20233916e+01 * logT + 8.11262659e-03 * T - + 1.45678231e-06 * T2 + 1.55780128e-10 * T3 - + 6.93438812e-15 * T4 - 3.33691809e+01; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + species[103] = -1.62965122e+00 * logT + 2.93455486e-02 * T - + 1.21868775e-05 * T2 + 3.35074417e-09 * T3 - + 4.03147590e-13 * T4 + 3.22782741e+01; + } else { + // species 103: C2H3O1-2 + species[103] = +6.88486471e+00 * logT + 6.94720501e-03 * T - + 1.11607349e-06 * T2 + 1.10730256e-10 * T3 - + 4.67811387e-15 * T4 - 1.23842570e+01; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + species[69] = +4.16215406e+00 * logT + 1.38037511e-02 * T - + 1.54243054e-07 * T2 - 1.52143605e-09 * T3 + + 3.67274080e-13 * T4 + 8.68327214e+00; + } else { + // species 69: CH3OCO + species[69] = +9.73659803e+00 * logT + 7.42432713e-03 * T - + 1.32820890e-06 * T2 + 1.41677048e-10 * T3 - + 6.29562310e-15 * T4 - 2.35950854e+01; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + species[61] = +6.08180801e+00 * logT + 1.28768359e-02 * T + + 1.02209709e-06 * T2 - 2.03384974e-09 * T3 + + 4.49551398e-13 * T4 + 2.54054449e+00; + } else { + // species 61: HOCH2OCO + species[61] = +1.13737391e+01 * logT + 8.17663898e-03 * T - + 1.46017011e-06 * T2 + 1.55565205e-10 * T3 - + 6.90692057e-15 * T4 - 2.86035265e+01; } // species with midpoint at T=1674 kelvin @@ -9070,127 +9051,82 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.31641709e-14 * T4 - 1.95011064e+01; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +3.06954289e+00 * logT + 4.43105640e-02 * T - - 1.59318130e-05 * T2 + 4.21364290e-09 * T3 - - 5.31879753e-13 * T4 + 1.83891218e+01; - // species 96: C3H5-A - species[96] = -5.29131958e-01 * logT + 3.34559100e-02 * T - - 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - - 4.33145850e-13 * T4 + 2.53067131e+01; - // species 105: C2H3OOH - species[105] = +2.14763346e-01 * logT + 4.40080434e-02 * T - - 2.29968474e-05 * T2 + 7.90539883e-09 * T3 - - 1.17787870e-12 * T4 + 2.35437100e+01; - } else { - // species 93: HOC3H6O2 - species[93] = +1.42691004e+01 * logT + 1.71837825e-02 * T - - 2.91709768e-06 * T2 + 3.00331397e-10 * T3 - - 1.30179052e-14 * T4 - 4.15295035e+01; - // species 96: C3H5-A - species[96] = +8.45883958e+00 * logT + 1.12695483e-02 * T - - 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - - 8.59795075e-15 * T4 - 2.25809450e+01; - // species 105: C2H3OOH - species[105] = +1.21879394e+01 * logT + 7.54512107e-03 * T - - 1.30896238e-06 * T2 + 1.36791416e-10 * T3 - - 5.99242955e-15 * T4 - 3.78377265e+01; - } - - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +3.54721135e+00 * logT + 2.68422848e-02 * T - - 9.23031080e-06 * T2 + 2.23625220e-09 * T3 - - 2.48860154e-13 * T4 + 1.39436666e+01; + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + species[65] = +3.08839783e+00 * logT + 2.03760048e-02 * T - + 3.42388520e-06 * T2 - 2.42728734e-10 * T3 + + 1.40532554e-13 * T4 + 1.25364719e+01; } else { - // species 95: C2H4O2H - species[95] = +1.04141161e+01 * logT + 1.03535418e-02 * T - - 1.70401309e-06 * T2 + 1.71776067e-10 * T3 - - 7.33608105e-15 * T4 - 2.27319861e+01; + // species 65: CH3OCHO + species[65] = +8.69123518e+00 * logT + 1.15503122e-02 * T - + 2.13891243e-06 * T2 + 2.34177686e-10 * T3 - + 1.06083388e-14 * T4 - 1.89301478e+01; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +1.48380119e+00 * logT + 3.22203013e-02 * T - - 1.35125016e-05 * T2 + 4.01663880e-09 * T3 - - 5.45914828e-13 * T4 + 1.71552068e+01; - // species 108: C3H4-P - species[108] = +3.02973000e+00 * logT + 1.49896100e-02 * T - - 6.99250000e-07 * T2 - 1.32320633e-09 * T3 + - 3.47054250e-13 * T4 + 8.00459400e+00; - // species 111: C3H4-A - species[111] = +2.53983100e+00 * logT + 1.63343700e-02 * T - - 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + - 4.32282750e-13 * T4 + 9.93570200e+00; - } else { - // species 97: CH3CHCO - species[97] = +1.00219123e+01 * logT + 9.56966300e-03 * T - - 1.63110822e-06 * T2 + 1.68410569e-10 * T3 - - 7.31483142e-15 * T4 - 2.77829973e+01; - // species 108: C3H4-P - species[108] = +9.76810200e+00 * logT + 5.21915100e-03 * T - - 1.87657000e-07 * T2 - 9.97397000e-11 * T3 + - 1.27696950e-14 * T4 - 3.02067800e+01; - // species 111: C3H4-A - species[111] = +9.77625600e+00 * logT + 5.30213800e-03 * T - - 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + - 1.27239525e-14 * T4 - 3.07706100e+01; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + species[63] = +1.35213452e+00 * logT + 1.50082004e-02 * T - + 5.49480705e-06 * T2 + 1.24559947e-09 * T3 - + 1.20253625e-13 * T4 + 1.74373147e+01; + } else { + // species 63: OCHO + species[63] = +6.12628782e+00 * logT + 3.75602932e-03 * T - + 7.10051760e-07 * T2 + 7.88097333e-11 * T3 - + 3.60419127e-15 * T4 - 8.01574694e+00; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = -1.44361790e+00 * logT + 2.91837107e-02 * T - - 9.84025270e-06 * T2 + 2.22490858e-09 * T3 - - 2.25534836e-13 * T4 + 2.95212453e+01; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + species[13] = +3.41896226e+00 * logT + 3.19255801e-04 * T - + 1.54146359e-07 * T2 + 1.21469165e-10 * T3 - + 2.50488698e-14 * T4 + 2.54433372e+00; } else { - // species 99: C2H4O1-2 - species[99] = +6.99485763e+00 * logT + 1.00772459e-02 * T - - 1.72610466e-06 * T2 + 1.78857072e-10 * T3 - - 7.78908857e-15 * T4 - 1.59857976e+01; + // species 13: OH + species[13] = +2.85376040e+00 * logT + 1.02994334e-03 * T - + 1.16333239e-07 * T2 + 6.45835680e-12 * T3 - + 7.89399617e-17 * T4 + 5.78756825e+00; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +2.43934647e+00 * logT + 4.02070638e-02 * T - - 1.47661339e-05 * T2 + 3.82385333e-09 * T3 - - 4.62926278e-13 * T4 + 1.70549969e+01; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + species[45] = +3.25889339e+00 * logT + 2.22146359e-02 * T - + 3.89278170e-06 * T2 - 8.04947193e-11 * T3 + + 1.12978624e-13 * T4 + 1.23680069e+01; } else { - // species 101: AC3H5OOH - species[101] = +1.36837693e+01 * logT + 1.33968049e-02 * T - - 2.30766816e-06 * T2 + 2.39996319e-10 * T3 - - 1.04777497e-14 * T4 - 4.31904193e+01; + // species 45: CH3OCH2O + species[45] = +8.60261845e+00 * logT + 1.35772195e-02 * T - + 2.42330801e-06 * T2 + 2.59255398e-10 * T3 - + 1.15658406e-14 * T4 - 1.75775023e+01; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = -1.62965122e+00 * logT + 2.93455486e-02 * T - - 1.21868775e-05 * T2 + 3.35074417e-09 * T3 - - 4.03147590e-13 * T4 + 3.22782741e+01; + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + species[73] = +3.22498899e+00 * logT + 1.90239604e-02 * T - + 4.77692132e-06 * T2 + 5.69073280e-10 * T3 + + 2.13733677e-15 * T4 + 1.35344729e+01; } else { - // species 103: C2H3O1-2 - species[103] = +6.88486471e+00 * logT + 6.94720501e-03 * T - - 1.11607349e-06 * T2 + 1.10730256e-10 * T3 - - 4.67811387e-15 * T4 - 1.23842570e+01; + // species 73: CH2OCHO + species[73] = +8.44397265e+00 * logT + 8.81405857e-03 * T - + 1.61514809e-06 * T2 + 1.75641164e-10 * T3 - + 7.92017097e-15 * T4 - 1.50534594e+01; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +1.30767163e+00 * logT + 2.92021742e-02 * T - - 5.95228085e-06 * T2 + 2.17383362e-10 * T3 + - 1.16937801e-13 * T4 + 1.96395025e+01; + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + species[66] = -2.75717996e+00 * logT + 4.26371602e-02 * T - + 1.28415615e-05 * T2 + 2.20993736e-09 * T3 - + 1.32798331e-13 * T4 + 3.67181804e+01; } else { - // species 107: CH3COCH3 - species[107] = +9.91421984e+00 * logT + 1.46030709e-02 * T - - 2.53042882e-06 * T2 + 2.64227618e-10 * T3 - - 1.15684911e-14 * T4 - 2.86113215e+01; + // species 66: C3H6O1-3 + species[66] = +1.02363953e+01 * logT + 1.50514705e-02 * T - + 2.81818267e-06 * T2 + 3.10821152e-10 * T3 - + 1.41525610e-14 * T4 - 3.36724732e+01; } } @@ -9200,15 +9136,14 @@ 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 with no change across T // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; + // species 115: HE + species[115] = 0.0; // species 116: AR - species[116] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[116] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -9308,9 +9243,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; @@ -9411,23 +9343,26 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; } - // 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; + // 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 3: CH3COCH2O2H - species[3] = +1.44114651e-02 - 1.00258002e-05 * T + 2.36121369e-09 * T2 - - 1.84090314e-13 * T3; + // 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; } // species with midpoint at T=1370 kelvin @@ -9441,89 +9376,60 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.66512419e-13 * T3; } - // 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; - } - - // 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; + // 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 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; + // species 77: C3KET21 + species[77] = +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 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; + // 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 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; + // 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; } - // 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; + // 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 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; + // species 107: CH3COCH3 + species[107] = +1.46030709e-02 - 1.01217153e-05 * T + 2.37804857e-09 * T2 - + 1.85095858e-13 * T3; } - // 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; + // 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 13: OH - species[13] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - - 1.26303939e-15 * T3; + // 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; } // species with midpoint at T=1378 kelvin @@ -9533,94 +9439,65 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; - } - - // 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; + 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; } - // 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; + // 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 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; + // 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; } - // 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; + // 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 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; + // species 8: C3H5O + species[8] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; } - // 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; + // 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 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; + // species 3: CH3COCH2O2H + species[3] = +1.44114651e-02 - 1.00258002e-05 * T + 2.36121369e-09 * T2 - + 1.84090314e-13 * T3; } // species with midpoint at T=1382 kelvin @@ -9646,44 +9523,38 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.43286007e-13 * T3; } - // 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; + // 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 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; + // species 87: C2H5O2H + species[87] = +1.26271597e-02 - 8.83553510e-06 * T + 2.08898206e-09 * T2 - + 1.63307584e-13 * T3; } - // 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; + // 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 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; + // 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; } // species with midpoint at T=1385 kelvin @@ -9703,38 +9574,50 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 9.56029320e-14 * T3; } - // 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; + // 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 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; + // 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; } - // 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; + // 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 45: CH3OCH2O - species[45] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - - 1.85053450e-13 * T3; + // 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; } // species with midpoint at T=1388 kelvin @@ -9760,21 +9643,27 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.66948050e-13 * T3; } - // 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; + // 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; } // species with midpoint at T=1390 kelvin @@ -9835,15 +9724,55 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.45513745e-13 * T3; } - // 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; + // 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 57: OCH2OCHO - species[57] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - - 1.10950210e-13 * T3; + // 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; + } + + // 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; + } + + // 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 with midpoint at T=1395 kelvin @@ -9863,99 +9792,101 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.02549358e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; + // 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 63: OCHO - species[63] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - - 5.76670604e-14 * T3; + // 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; } - // 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; + // 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 65: CH3OCHO - species[65] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - - 1.69733421e-13 * T3; + // species 99: C2H4O1-2 + species[99] = +1.00772459e-02 - 6.90441864e-06 * T + 1.60971365e-09 * T2 - + 1.24625417e-13 * T3; } - // 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; + // 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 66: C3H6O1-3 - species[66] = +1.50514705e-02 - 1.12727307e-05 * T + 2.79739037e-09 * T2 - - 2.26440976e-13 * T3; + // 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; } - // 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; + // 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 67: HOCH2O2H - species[67] = +7.15133688e-03 - 4.78070060e-06 * T + 1.09731837e-09 * T2 - - 8.40798096e-14 * T3; + // 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; } - // 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; + // 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 69: CH3OCO - species[69] = +7.42432713e-03 - 5.31283558e-06 * T + 1.27509343e-09 * T2 - - 1.00729970e-13 * T3; + // 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; } // species with midpoint at T=1412 kelvin @@ -9969,15 +9900,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 8.23000912e-14 * T3; } - // 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; + // 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 73: CH2OCHO - species[73] = +8.81405857e-03 - 6.46059236e-06 * T + 1.58077047e-09 * T2 - - 1.26722736e-13 * T3; + // species 95: C2H4O2H + species[95] = +1.03535418e-02 - 6.81605234e-06 * T + 1.54598460e-09 * T2 - + 1.17377297e-13 * T3; } // species with midpoint at T=1420 kelvin @@ -9991,15 +9922,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 6.54337392e-14 * T3; } - // 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; + // 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 77: C3KET21 - species[77] = +1.44059342e-02 - 1.01761616e-05 * T + 2.42122836e-09 * T2 - - 1.90118260e-13 * T3; + // species 67: HOCH2O2H + species[67] = +7.15133688e-03 - 4.78070060e-06 * T + 1.09731837e-09 * T2 - + 8.40798096e-14 * T3; } // species with midpoint at T=1452 kelvin @@ -10013,15 +9944,48 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 8.87114756e-14 * T3; } - // 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; + // 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 87: C2H5O2H - species[87] = +1.26271597e-02 - 8.83553510e-06 * T + 2.08898206e-09 * T2 - - 1.63307584e-13 * T3; + // species 57: OCH2OCHO + species[57] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - + 1.10950210e-13 * T3; + } + + // 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 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; + } + + // 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; } // species with midpoint at T=1674 kelvin @@ -10035,105 +9999,70 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.10626734e-13 * T3; } - // 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; - } - - // 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; + // 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 95: C2H4O2H - species[95] = +1.03535418e-02 - 6.81605234e-06 * T + 1.54598460e-09 * T2 - - 1.17377297e-13 * T3; + // species 65: CH3OCHO + species[65] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - + 1.69733421e-13 * T3; } - // 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; + // 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 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; + // species 63: OCHO + species[63] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - + 5.76670604e-14 * T3; } - // 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; + // 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 99: C2H4O1-2 - species[99] = +1.00772459e-02 - 6.90441864e-06 * T + 1.60971365e-09 * T2 - - 1.24625417e-13 * T3; + // species 13: OH + species[13] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - + 1.26303939e-15 * T3; } - // 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; + // 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 101: AC3H5OOH - species[101] = +1.33968049e-02 - 9.23067262e-06 * T + 2.15996687e-09 * T2 - - 1.67643995e-13 * T3; + // species 45: CH3OCH2O + species[45] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - + 1.85053450e-13 * T3; } - // 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; + // 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 103: C2H3O1-2 - species[103] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - - 7.48498220e-14 * T3; + // species 73: CH2OCHO + species[73] = +8.81405857e-03 - 6.46059236e-06 * T + 1.58077047e-09 * T2 - + 1.26722736e-13 * T3; } - // 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; + // 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 107: CH3COCH3 - species[107] = +1.46030709e-02 - 1.01217153e-05 * T + 2.37804857e-09 * T2 - - 1.85095858e-13 * T3; + // species 66: C3H6O1-3 + species[66] = +1.50514705e-02 - 1.12727307e-05 * T + 2.79739037e-09 * T2 - + 2.26440976e-13 * T3; } } @@ -10164,17 +10093,13 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.9920634920634921; + // species 115: HE + result += y[115] * (+2.50000000e+00) * 0.2498374807187924; // 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; + result += y[116] * (+2.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -10338,11 +10263,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+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] * - (+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] * (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + @@ -10509,11 +10429,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) (+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] * - (+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] * (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + @@ -10521,19 +10436,29 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } - // 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 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 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; } 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 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 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 with midpoint at T=1370 kelvin @@ -10551,129 +10476,84 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0136853197574961; } - // 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; - } 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 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 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 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 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; } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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; } 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 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 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 with midpoint at T=1378 kelvin @@ -10701,124 +10581,79 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0161227911776087; } - // 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 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; - } 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 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 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 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; - } 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 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 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 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 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) * + // 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 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 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 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 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; } 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 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 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) * + // 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 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 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 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 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 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 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 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; } 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 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 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 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; + } 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 with midpoint at T=1382 kelvin @@ -10856,64 +10691,54 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0243468945535997; } - // 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 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 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; } 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 with midpoint at T=1385 kelvin @@ -10941,54 +10766,74 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0212616673399528; } - // 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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; } 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 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 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 with midpoint at T=1388 kelvin @@ -11026,29 +10871,39 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0237636938285687; } - // 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 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 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 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 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; } 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 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 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 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 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 with midpoint at T=1390 kelvin @@ -11141,19 +10996,79 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0175217269414073; } - // 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 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 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 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; } 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 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 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 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 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 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; + } 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 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 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; + } 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 with midpoint at T=1395 kelvin @@ -11181,139 +11096,149 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0169365219158594; } - // 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; - } 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 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 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 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 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; - } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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; } 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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; } 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 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 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 with midpoint at T=1412 kelvin @@ -11331,19 +11256,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0158649574819139; } - // 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 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; } 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 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 with midpoint at T=1420 kelvin @@ -11361,19 +11286,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0158649574819139; } - // 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 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; } 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 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 with midpoint at T=1452 kelvin @@ -11391,19 +11316,64 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0212616673399528; } - // 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 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; + } 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 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; + } 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 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; + } 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 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; } 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 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 with midpoint at T=1674 kelvin @@ -11421,148 +11391,93 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0169239101001895; } - // 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 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 105: C2H3OOH - result += y[105] * - (+2.14763346e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + - 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * + // 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; } 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 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 105: C2H3OOH - result += y[105] * - (+1.21879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + - 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * + // 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 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; - } 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 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 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 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 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; } 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 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 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 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 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 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; } 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 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 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 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; } 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 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 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 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; } 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 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 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) * + // 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; } 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) * + // 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; } @@ -11595,17 +11510,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.9920634920634921; + result += y[0] * (+1.50000000e+00) * 0.9920634920634921; + // species 115: HE + result += y[115] * (+1.50000000e+00) * 0.2498374807187924; // 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) * - 0.0250312891113892; + result += y[116] * (+1.50000000e+00) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -11769,11 +11680,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+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] * - (+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] * (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + @@ -11940,11 +11846,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) (+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] * - (+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] * (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + @@ -11952,19 +11853,29 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - result += y[3] * - (+3.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + - 6.98296874e-09 * T3 - 9.21269260e-13 * T4) * - 0.0111014898199338; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + 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] * + (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * + 0.0163891438311263; } else { - // species 3: CH3COCH2O2H - 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 26: CH3OCH3 + 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] * + (+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=1370 kelvin @@ -11979,132 +11890,87 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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] * - (+1.98225820e-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] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + 0.0136853197574961; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - 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] * - (+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] * - (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + - 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * - 0.0133178845872122; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + 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 10: C2H6 - 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] * - (+1.36881564e+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] * - (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + - 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * - 0.0133178845872122; + // species 77: C3KET21 + 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=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - 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] * - (+1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * - 0.0129770695181614; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + 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] * + (+5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - + 3.25539206e-09 * T3 + 1.25071492e-12 * T4) * + 0.0232077792476038; } else { - // species 11: C2H3CHO - 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] * - (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * - 0.0129770695181614; + // species 22: C2H5CO + 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] * + (+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=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - 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] * - (+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] * - (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * - 0.0091695168581567; + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + 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 12: C3H6OOH1-2 - 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] * - (+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] * - (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * - 0.0091695168581567; + // species 107: CH3COCH3 + result += y[107] * + (+8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + + 7.92682855e-10 * T3 - 4.62739645e-14 * T4) * + 0.0172176308539945; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - result += y[13] * - (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * - 0.0587993179279120; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + 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] * + (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * + 0.0217273221075502; } else { - // species 13: OH - 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 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] * + (+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=1378 kelvin @@ -12132,124 +11998,79 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0161227911776087; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - 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] * - (+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] * - (+1.32163221e+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] * - (+1.32163221e+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] * - (+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] * - (+5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - - 3.25539206e-09 * T3 + 1.25071492e-12 * T4) * - 0.0232077792476038; + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + 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] * + (+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] * + (+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] * + (+4.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + + 3.53735851e-09 * T3 - 4.03922557e-13 * T4) * + 0.0112271247333558; } else { - // species 22: C2H5CO - 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] * - (+7.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + - 8.43962002e-10 * T3 - 4.89971658e-14 * T4) * - 0.0232077792476038; + // species 62: C3H6O1-2 + 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] * + (+1.48927479e+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] * + (+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] * + (+1.17690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + + 7.70448921e-10 * T3 - 4.49110534e-14 * T4) * + 0.0112271247333558; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - 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] * - (+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] * - (+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] * - (-5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + - 4.27222899e-09 * T3 - 3.88106071e-13 * T4) * - 0.0232077792476038; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + 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 23: C3H6OOH1-2O2 - 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] * - (+1.81759159e+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] * - (+2.02378169e+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] * - (+7.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + - 8.07099695e-10 * T3 - 4.68244711e-14 * T4) * - 0.0232077792476038; + // species 8: C3H5O + 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=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - 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] * - (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * - 0.0163891438311263; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + 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 26: CH3OCH3 - 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] * - (+6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * - 0.0163891438311263; + // species 3: CH3COCH2O2H + 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=1382 kelvin @@ -12287,64 +12108,54 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0243468945535997; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - 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] * - (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * - 0.0217273221075502; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + 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 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] * - (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * - 0.0217273221075502; + // species 87: C2H5O2H + 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=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - 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] * - (-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] * - (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * - 0.0221921395441735; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + 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] * + (+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] * + (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * + 0.0133178845872122; } else { - // species 33: CH3OCH2O2 - 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] * - (+1.47046391e+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] * - (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * - 0.0221921395441735; + // species 10: C2H6 + 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] * + (+1.36881564e+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] * + (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1385 kelvin @@ -12372,54 +12183,74 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0212616673399528; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - 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] * - (+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] * - (+3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + - 5.17033408e-09 * T3 - 7.31610168e-13 * T4) * - 0.0129770695181614; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + 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] * + (+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] * + (+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] * + (-5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + + 4.27222899e-09 * T3 - 3.88106071e-13 * T4) * + 0.0232077792476038; } else { - // species 41: CH3OCH2O2H - 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] * - (+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] * - (+9.74326590e+00 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + - 6.88548738e-10 * T3 - 3.98230113e-14 * T4) * - 0.0129770695181614; + // species 23: C3H6OOH1-2O2 + 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] * + (+1.81759159e+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] * + (+2.02378169e+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] * + (+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=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - result += y[45] * - (+2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * - 0.0163773337700622; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + 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] * + (-1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + + 4.95900425e-09 * T3 - 4.55919788e-13 * T4) * + 0.0226772796335352; } else { - // species 45: CH3OCH2O - 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 53: HO2CH2OCHO + 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] * + (+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=1388 kelvin @@ -12457,29 +12288,39 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0237636938285687; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - 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] * - (-1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + - 4.95900425e-09 * T3 - 4.55919788e-13 * T4) * - 0.0226772796335352; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + 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] * + (-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] * + (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * + 0.0221921395441735; } else { - // species 53: HO2CH2OCHO - 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] * - (+8.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + - 9.18549779e-10 * T3 - 5.32650089e-14 * T4) * - 0.0226772796335352; + // species 33: CH3OCH2O2 + 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] * + (+1.47046391e+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] * + (+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=1390 kelvin @@ -12572,19 +12413,79 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0175217269414073; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - result += y[57] * - (+4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * - 0.0133256932691923; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + 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] * + (+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] * + (+3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + + 5.17033408e-09 * T3 - 7.31610168e-13 * T4) * + 0.0129770695181614; } else { - // species 57: OCH2OCHO - 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 41: CH3OCH2O2H + 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] * + (+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] * + (+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=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + 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] * + (+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] * + (+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] * + (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * + 0.0129770695181614; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + 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] * + (+1.26837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + + 7.19988958e-10 * T3 - 4.19109988e-14 * T4) * + 0.0134991023096964; } // species with midpoint at T=1395 kelvin @@ -12612,139 +12513,149 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0169365219158594; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - 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] * - (+1.03737391e+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] * - (-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] * - (+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] * - (+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] * - (+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] * - (+1.09825289e+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] * - (+1.48927479e+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] * - (+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] * - (+1.17690342e+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] * - (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * - 0.0222138303307639; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + 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] * + (-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] * + (-7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + + 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * + 0.0166522347299008; } else { - // species 63: OCHO - 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 93: HOC3H6O2 + 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] * + (+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] * + (+1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + + 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * + 0.0166522347299008; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - result += y[65] * - (+2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * - 0.0166522347299008; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + 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 65: CH3OCHO - 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 99: C2H4O1-2 + 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=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - result += y[66] * - (-3.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + - 6.62981208e-09 * T3 - 5.31193325e-13 * T4) * - 0.0172176308539945; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + 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] * + (+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] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; } else { - // species 66: C3H6O1-3 - 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 97: CH3CHCO + 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] * + (+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] * + (+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=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - result += y[67] * - (+8.57166930e-01 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + - 1.11694484e-08 * T3 - 1.81284103e-12 * T4) * - 0.0156152404747033; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + 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] * + (+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] * + (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * + 0.0091695168581567; } else { - // species 67: HOCH2O2H - 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 12: C3H6OOH1-2 + 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] * + (+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] * + (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * + 0.0091695168581567; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - result += y[69] * - (+3.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - - 4.56430814e-09 * T3 + 1.46909632e-12 * T4) * - 0.0169365219158594; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + 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] * + (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * + 0.0133178845872122; } else { - // species 69: CH3OCO - 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 20: C3H6OOH2-1 + 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] * + (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1412 kelvin @@ -12762,19 +12673,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0158649574819139; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - result += y[73] * - (+2.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + - 1.70721984e-09 * T3 + 8.54934709e-15 * T4) * - 0.0169365219158594; + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + 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 73: CH2OCHO - 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 95: C2H4O2H + 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=1420 kelvin @@ -12792,19 +12703,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0158649574819139; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - result += y[77] * - (+3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * - 0.0111014898199338; + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + 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 77: C3KET21 - 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 67: HOCH2O2H + 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=1452 kelvin @@ -12815,26 +12726,71 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * - 0.0212616673399528; + // species 78: HOCH2O + 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=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + 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] * + (+1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * + 0.0133256932691923; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + 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] * + (+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=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + 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] * + (+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=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - result += y[87] * - (+2.99702940e-01 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + - 9.19746803e-09 * T3 - 1.41362233e-12 * T4) * - 0.0161113617322936; + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + 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 87: C2H5O2H - 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 61: HOCH2OCO + 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=1674 kelvin @@ -12852,148 +12808,93 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0169239101001895; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - 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] * - (-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] * - (-7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + - 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + 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 93: HOC3H6O2 - 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] * - (+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] * - (+1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + - 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * + // species 65: CH3OCHO + 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=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - 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] * - (+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] * - (+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] * - (+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] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + 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 97: CH3CHCO - 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] * - (+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] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + // species 63: OCHO + 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=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - result += y[99] * - (-2.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + - 6.67472575e-09 * T3 - 9.02139342e-13 * T4) * - 0.0226999296302181; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + 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 99: C2H4O1-2 - 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 13: OH + 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=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - result += y[101] * - (+1.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + - 1.14715600e-08 * T3 - 1.85170511e-12 * T4) * - 0.0134991023096964; + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + 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 101: AC3H5OOH - 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 45: CH3OCH2O + 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=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - result += y[103] * - (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * - 0.0232315019165989; + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + 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 103: C2H3O1-2 - 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 73: CH2OCHO + 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=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - result += y[107] * - (+3.07671630e-01 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + - 6.52150087e-10 * T3 + 4.67751203e-13 * T4) * + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + 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 107: CH3COCH3 - result += y[107] * - (+8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + - 7.92682855e-10 * T3 - 4.62739645e-14 * T4) * + // species 66: C3H6O1-3 + result += y[66] * + (+9.23639530e+00 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + + 9.32463455e-10 * T3 - 5.66102441e-14 * T4) * 0.0172176308539945; } @@ -13027,19 +12928,16 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+2.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + // species 115: HE + result += + y[115] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; // 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; + y[116] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -13235,12 +13133,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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] * - (+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] * @@ -13440,12 +13332,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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] * - (+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] * @@ -13454,21 +13340,33 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 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; + 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; + // 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; } else { - // species 3: CH3COCH2O2H + // species 26: CH3OCH3 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; + 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; + // 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; } // species with midpoint at T=1370 kelvin @@ -13488,318 +13386,212 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - } - - // 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; - // species 37: CH2OCH2O2H + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 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; + 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; } 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; - // species 37: CH2OCH2O2H + // species 77: C3KET21 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; + 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; } - // 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; - // species 15: C2H3CO + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO 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; - // species 49: O2CH2OCH2O2H + 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; + // species 84: IC3H7 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; + 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; } 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; - // 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; - // 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; - } - - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH + // species 22: C2H5CO 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; - } else { - // species 13: OH + 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; + // species 84: IC3H7 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; + 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; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 19: C2H5CHO + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 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) * + 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; - // 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; } else { - // species 19: C2H5CHO + // species 107: CH3COCH3 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) * + 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; - // 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; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 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; - // species 34: C3H6OOH2-2 + 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; + // species 59: HOCHO 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; + 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 20: C3H6OOH2-1 + // species 30: CH3OCH2 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; - // species 34: C3H6OOH2-2 + 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; + // species 59: HOCHO 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; + 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; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 19: C2H5CHO 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; - // species 84: IC3H7 + 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; + // species 51: HO2CHO 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; + 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; } else { - // species 22: C2H5CO + // species 19: C2H5CHO 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; - // species 84: IC3H7 + 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; + // species 51: HO2CHO 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; + 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; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 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; - // species 31: C3H6OOH2-1O2 + 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; + // species 74: C3KET13 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; - // species 81: C3H51-23OOH + 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; + // species 85: C3H52-13OOH 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) * + 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; - // species 88: NC3H7 + // species 113: CH3COCH2O2 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; + 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; } else { - // species 23: C3H6OOH1-2O2 + // species 62: C3H6O1-2 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; - // species 31: C3H6OOH2-1O2 + 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; + // species 74: C3KET13 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; - // species 81: C3H51-23OOH + 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; + // species 85: C3H52-13OOH 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) * + 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; - // species 88: NC3H7 + // species 113: CH3COCH2O2 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; + 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; } - // 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; - // species 55: O2CHO + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O 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; + 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; } else { - // species 26: CH3OCH3 + // species 8: C3H5O 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; - // species 55: O2CHO + 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; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H 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; + 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; + } 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; } // species with midpoint at T=1382 kelvin @@ -13843,74 +13635,62 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // species 59: HOCHO + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H 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; + 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; } 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; - // species 59: HOCHO + // species 87: C2H5O2H 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; + 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; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 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; - // species 42: IC3H7O2H + 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; + // species 16: C3H6OOH1-3 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; - // species 72: C2H5O + 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; + // species 46: NC3H7O2 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; + 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; } else { - // species 33: CH3OCH2O2 + // species 10: C2H6 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; - // species 42: IC3H7O2H + 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; + // species 16: C3H6OOH1-3 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; - // species 72: C2H5O + 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; + // species 46: NC3H7O2 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; + 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; } // species with midpoint at T=1385 kelvin @@ -13942,62 +13722,86 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0212616673399528; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 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; - // species 79: SC2H4OH + 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; + // species 31: C3H6OOH2-1O2 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; - // species 83: O2C2H4OH + 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; + // species 81: C3H51-23OOH 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; + 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; + // 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; } else { - // species 41: CH3OCH2O2H + // species 23: C3H6OOH1-2O2 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; - // species 79: SC2H4OH + 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; + // species 31: C3H6OOH2-1O2 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; - // species 83: O2C2H4OH + 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; + // species 81: C3H51-23OOH 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; + 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; + // 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; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO 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; + 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; + // 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; } else { - // species 45: CH3OCH2O + // species 53: HO2CH2OCHO 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; + 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; + // 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; } // species with midpoint at T=1388 kelvin @@ -14041,33 +13845,45 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0237636938285687; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 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; - // species 80: C3H8 + 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; + // species 42: IC3H7O2H 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; + 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; + // 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; } else { - // species 53: HO2CH2OCHO + // species 33: CH3OCH2O2 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; - // species 80: C3H8 + 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; + // species 42: IC3H7O2H 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; + 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; + // 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; } // species with midpoint at T=1390 kelvin @@ -14164,33 +13980,103 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // species 110: CH3COCH2 + 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; + // 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; + } + + // 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; + // 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; + // 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; + } 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; + // 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; + // 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; + } + + // 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; + // 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; + } 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; + // species 37: CH2OCH2O2H 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; + 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; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH 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; + 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; } else { - // species 57: OCH2OCHO + // species 101: AC3H5OOH 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; + 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; } // species with midpoint at T=1395 kelvin @@ -14222,159 +14108,173 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // 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; - // species 74: C3KET13 + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 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; - // species 85: C3H52-13OOH + 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; + // species 96: C3H5-A 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; - // species 113: CH3COCH2O2 + 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; + // species 105: C2H3OOH 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; + 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; } 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; - // species 74: C3KET13 + // species 93: HOC3H6O2 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; - // species 85: C3H52-13OOH + 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; + // species 96: C3H5-A 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; - // species 113: CH3COCH2O2 + 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; + // species 105: C2H3OOH 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; + 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; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 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; + 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; } else { - // species 63: OCHO + // species 99: C2H4O1-2 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; + 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; } - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO 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; - } else { - // species 65: CH3OCHO + 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; + // species 108: C3H4-P 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; - } - - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 + 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; + // species 111: C3H4-A 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; + 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; } else { - // species 66: C3H6O1-3 + // species 97: CH3CHCO 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; + 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; + // 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; + // 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; } - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 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; + 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; + // 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; + // 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; } else { - // species 67: HOCH2O2H + // 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; + // species 15: C2H3CO 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; + 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; + // 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; } - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 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; + 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; + // 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; } else { - // species 69: CH3OCO + // species 20: C3H6OOH2-1 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; + 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; + // 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; } // species with midpoint at T=1412 kelvin @@ -14394,21 +14294,21 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0158649574819139; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H 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; + 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; } else { - // species 73: CH2OCHO + // species 95: C2H4O2H 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; + 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; } // species with midpoint at T=1420 kelvin @@ -14428,21 +14328,21 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0158649574819139; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H 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; + 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; } else { - // species 77: C3KET21 + // species 67: HOCH2O2H 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; + 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; } // species with midpoint at T=1452 kelvin @@ -14462,204 +14362,190 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0212616673399528; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO 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; + 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; } else { - // species 87: C2H5O2H + // species 57: OCH2OCHO 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; + 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; } - // species with midpoint at T=1674 kelvin - if (T < 1674) { - // species 89: C3H6OH + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 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; + 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; } else { - // species 89: C3H6OH + // species 103: C2H3O1-2 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; + 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; } - // 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; - // 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; - // species 105: C2H3OOH + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO 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; + 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; } 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; - // 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; - // species 105: C2H3OOH + // species 69: CH3OCO 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; + 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; } - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO 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; + 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; } else { - // species 95: C2H4O2H + // species 61: HOCH2OCO 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; + 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; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO + // species with midpoint at T=1674 kelvin + if (T < 1674) { + // species 89: C3H6OH 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; - // species 108: C3H4-P + 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; + } else { + // species 89: C3H6OH 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; - // species 111: C3H4-A + 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; + } + + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO 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; + 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; } else { - // species 97: CH3CHCO + // species 65: CH3OCHO 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; - // species 108: C3H4-P + 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; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO 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; - // species 111: C3H4-A + 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; + } else { + // species 63: OCHO 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; + 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; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH 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; + 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; } else { - // species 99: C2H4O1-2 + // species 13: OH 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; + 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; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O 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; + 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; } else { - // species 101: AC3H5OOH + // species 45: CH3OCH2O 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; + 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; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO 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; + 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; } else { - // species 103: C2H3O1-2 + // species 73: CH2OCHO 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; + 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; } - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 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) * + 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; } else { - // species 107: CH3COCH3 + // species 66: C3H6O1-3 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) * + 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; } @@ -14695,19 +14581,16 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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; + y[0] * (+1.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + // species 115: HE + result += + y[115] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.2498374807187924; // 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; + y[116] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -14903,12 +14786,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+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] * @@ -15108,12 +14985,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) (+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] * @@ -15122,21 +14993,33 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 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; + 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 3: CH3COCH2O2H + // species 26: CH3OCH3 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; + 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=1370 kelvin @@ -15156,149 +15039,96 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 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; + 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 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 + // species 77: C3KET21 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; + 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=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 + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO 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 + 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[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; + 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 12: C3H6OOH1-2 + // species 22: C2H5CO 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 + 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[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 + 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=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 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; + 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; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 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; + 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 13: OH + // species 30: CH3OCH2 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; + 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=1378 kelvin @@ -15330,144 +15160,91 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 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 + 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[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 + 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[23] * - (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * + 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 31: C3H6OOH2-1O2 + // species 113: CH3COCH2O2 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 + 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[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 + 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[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 + 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[23] * - (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * + 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 31: C3H6OOH2-1O2 + // species 113: CH3COCH2O2 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 + 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=1380 kelvin + if (T < 1380) { + // species 8: C3H5O 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 + 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[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; + 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=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 + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H 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; + 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 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 + // species 3: CH3COCH2O2H 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; + 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=1382 kelvin @@ -15511,74 +15288,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H 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; + 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 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 + // species 87: C2H5O2H 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; + 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=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 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 + 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[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 + 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[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; + 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 33: CH3OCH2O2 + // species 10: C2H6 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 + 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[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 + 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[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; + 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=1385 kelvin @@ -15610,62 +15375,86 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0212616673399528; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 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 + 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[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 + 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[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; + 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 41: CH3OCH2O2H + // species 23: C3H6OOH1-2O2 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 + 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[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 + 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[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; + 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=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO 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; + 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 45: CH3OCH2O + // species 53: HO2CH2OCHO 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; + 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=1388 kelvin @@ -15709,33 +15498,45 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0237636938285687; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 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 + 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[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; + 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 53: HO2CH2OCHO + // species 33: CH3OCH2O2 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 + 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[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; + 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=1390 kelvin @@ -15844,21 +15645,91 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0175217269414073; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H 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; + 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 57: OCH2OCHO + // species 41: CH3OCH2O2H 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; + 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=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=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=1395 kelvin @@ -15890,159 +15761,173 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 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 + 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[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 + 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[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; + 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 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 + // species 93: HOC3H6O2 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 + 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[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 + 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[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; + 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=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 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; + 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 65: CH3OCHO + // species 99: C2H4O1-2 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; + 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=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO 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; + 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 66: C3H6O1-3 + // species 97: CH3CHCO 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; + 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=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 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; + 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 67: HOCH2O2H + // species 12: C3H6OOH1-2 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; + 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=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 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; + 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 69: CH3OCO + // species 20: C3H6OOH2-1 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; + 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=1412 kelvin @@ -16062,21 +15947,21 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0158649574819139; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H 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; + 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 73: CH2OCHO + // species 95: C2H4O2H 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; + 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=1420 kelvin @@ -16096,55 +15981,106 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0158649574819139; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H 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; + 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 77: C3KET21 + // species 67: HOCH2O2H 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; + 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=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=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=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=1452 kelvin - if (T < 1452) { - // species 78: HOCH2O + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO 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; + 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 78: HOCH2O + // species 69: CH3OCO 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; + 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=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO 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; + 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 87: C2H5O2H + // species 61: HOCH2OCO 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; + 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=1674 kelvin @@ -16164,170 +16100,105 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO 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) * + 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 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 + // species 65: CH3OCHO 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) * + 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=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 + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO 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; + 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 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 + // species 63: OCHO 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; + 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=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH 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; + 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 99: C2H4O1-2 + // species 13: OH 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; + 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=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O 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; + 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 101: AC3H5OOH + // species 45: CH3OCH2O 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; + 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=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO 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; + 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 103: C2H3O1-2 + // species 73: CH2OCHO 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; + 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=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 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) * + 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 107: CH3COCH3 + // species 66: C3H6O1-3 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) * + 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; } diff --git a/Support/Mechanism/Models/SootReaction/mechanism.H b/Support/Mechanism/Models/SootReaction/mechanism.H index 59399da97..4d09a8b52 100644 --- a/Support/Mechanism/Models/SootReaction/mechanism.H +++ b/Support/Mechanism/Models/SootReaction/mechanism.H @@ -703,7 +703,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.11443199e-09 * T3 - 4.23075141e-13 * T4; // species 33: C4H8 species[33] = +2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4; + 2.39744017e-09 * T3; // species 34: C5H6 species[34] = -7.69462538e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + 6.79763480e-09 * T3 - 7.36374421e-13 * T4; @@ -712,10 +712,10 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.17914309e-08 * T3 - 1.28597061e-12 * T4; // species 36: C5H10 species[36] = +2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4; + 3.06155241e-09 * T3; // species 37: C5H11 species[37] = +3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4; + 3.04124763e-09 * T3; // species 38: A1C2H2 species[38] = +4.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + 7.35311775e-09 * T3 - 7.74900830e-13 * T4; @@ -730,10 +730,10 @@ cv_R(amrex::Real* species, const amrex::Real T) 9.82180993e-09 * T3 - 1.06680870e-12 * T4; // species 42: C7H15 species[42] = +2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4; + 5.17418142e-09 * T3; // species 43: N-C7H16 species[43] = +4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4; + 4.93726726e-09 * T3; // species 44: A1C2H* species[44] = +6.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + 5.97161247e-09 * T3 - 6.30351467e-13 * T4; @@ -999,7 +999,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.11443199e-09 * T3 - 4.23075141e-13 * T4; // species 33: C4H8 species[33] = +3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4; + 2.39744017e-09 * T3; // species 34: C5H6 species[34] = +2.30537462e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + 6.79763480e-09 * T3 - 7.36374421e-13 * T4; @@ -1008,10 +1008,10 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.17914309e-08 * T3 - 1.28597061e-12 * T4; // species 36: C5H10 species[36] = +3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4; + 3.06155241e-09 * T3; // species 37: C5H11 species[37] = +4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4; + 3.04124763e-09 * T3; // species 38: A1C2H2 species[38] = +5.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + 7.35311775e-09 * T3 - 7.74900830e-13 * T4; @@ -1026,10 +1026,10 @@ cp_R(amrex::Real* species, const amrex::Real T) 9.82180993e-09 * T3 - 1.06680870e-12 * T4; // species 42: C7H15 species[42] = +3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4; + 5.17418142e-09 * T3; // species 43: N-C7H16 species[43] = +5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4; + 4.93726726e-09 * T3; // species 44: A1C2H* species[44] = +7.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + 5.97161247e-09 * T3 - 6.30351467e-13 * T4; @@ -1458,8 +1458,7 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 33: C4H8 species[33] = -2.521775340000000e+03 * invT - 6.970447730000000e+00 - 3.044703670000000e+00 * logT - 1.637258825000000e-02 * T + - 2.422720616666667e-06 * T2 - 1.997866808333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 2.422720616666667e-06 * T2 - 1.997866808333333e-10 * T3; // species 34: C5H6 species[34] = +1.437794650000000e+04 * invT - 2.002458593800000e+01 - 2.305374620000000e-01 * logT - 2.047859130000000e-02 * T + @@ -1473,13 +1472,11 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 36: C5H10 species[36] = -5.701120710000000e+03 * invT - 2.867517420000000e+00 - 3.985805220000000e+00 * logT - 2.062149930000000e-02 * T + - 3.073174950000000e-06 * T2 - 2.551293675000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 3.073174950000000e-06 * T2 - 2.551293675000000e-10 * T3; // species 37: C5H11 species[37] = +3.434754680000000e+03 * invT + 1.452157510000000e+00 - 4.889206290000000e+00 * logT - 2.114172685000000e-02 * T + - 3.097385000000000e-06 * T2 - 2.534373025000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 3.097385000000000e-06 * T2 - 2.534373025000000e-10 * T3; // species 38: A1C2H2 species[38] = +4.331989740000000e+04 * invT + 1.108294483000000e+01 - 5.859350800000000e+00 * logT - 2.362857295000000e-02 * T + @@ -1503,13 +1500,11 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 42: C7H15 species[42] = -3.370183570000000e+03 * invT - 1.053082971000000e+01 - 3.747211590000000e+00 * logT - 3.246725810000000e-02 * T + - 5.022350416666667e-06 * T2 - 4.311817850000000e-10 * T3 - - 0.000000000000000e+00 * T4; + 5.022350416666667e-06 * T2 - 4.311817850000000e-10 * T3; // species 43: N-C7H16 species[43] = -2.725338900000000e+04 * invT + 2.158832740000000e+00 - 5.140792410000000e+00 * logT - 3.265393355000000e-02 * T + - 4.913793733333333e-06 * T2 - 4.114389383333333e-10 * T3 - - 0.000000000000000e+00 * T4; + 4.913793733333333e-06 * T2 - 4.114389383333333e-10 * T3; // species 44: A1C2H* species[44] = +6.495281350000000e+04 * invT + 1.898938609000000e+01 - 7.238120690000000e+00 * logT - 1.919060545000000e-02 * T + @@ -1944,8 +1939,7 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 33: C4H8 species[33] = -2.52177534e+03 * invT - 7.97044773e+00 - 3.04470367e+00 * logT - 1.63725883e-02 * T + - 2.42272062e-06 * T2 - 1.99786681e-10 * T3 - - 0.00000000e+00 * T4; + 2.42272062e-06 * T2 - 1.99786681e-10 * T3; // species 34: C5H6 species[34] = +1.43779465e+04 * invT - 2.10245859e+01 - 2.30537462e-01 * logT - 2.04785913e-02 * T + @@ -1959,13 +1953,11 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 36: C5H10 species[36] = -5.70112071e+03 * invT - 3.86751742e+00 - 3.98580522e+00 * logT - 2.06214993e-02 * T + - 3.07317495e-06 * T2 - 2.55129368e-10 * T3 - - 0.00000000e+00 * T4; + 3.07317495e-06 * T2 - 2.55129368e-10 * T3; // species 37: C5H11 species[37] = +3.43475468e+03 * invT + 4.52157510e-01 - 4.88920629e+00 * logT - 2.11417269e-02 * T + - 3.09738500e-06 * T2 - 2.53437302e-10 * T3 - - 0.00000000e+00 * T4; + 3.09738500e-06 * T2 - 2.53437302e-10 * T3; // species 38: A1C2H2 species[38] = +4.33198974e+04 * invT + 1.00829448e+01 - 5.85935080e+00 * logT - 2.36285729e-02 * T + @@ -1989,13 +1981,11 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 42: C7H15 species[42] = -3.37018357e+03 * invT - 1.15308297e+01 - 3.74721159e+00 * logT - 3.24672581e-02 * T + - 5.02235042e-06 * T2 - 4.31181785e-10 * T3 - - 0.00000000e+00 * T4; + 5.02235042e-06 * T2 - 4.31181785e-10 * T3; // species 43: N-C7H16 species[43] = -2.72533890e+04 * invT + 1.15883274e+00 - 5.14079241e+00 * logT - 3.26539335e-02 * T + - 4.91379373e-06 * T2 - 4.11438938e-10 * T3 - - 0.00000000e+00 * T4; + 4.91379373e-06 * T2 - 4.11438938e-10 * T3; // species 44: A1C2H* species[44] = +6.49528135e+04 * invT + 1.79893861e+01 - 7.23812069e+00 * logT - 1.91906054e-02 * T + @@ -2348,8 +2338,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.12603387e+03 * invT; // species 33: C4H8 species[33] = +2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - - 2.52177534e+03 * invT; + 5.99360043e-10 * T3 - 2.52177534e+03 * invT; // species 34: C5H6 species[34] = -7.69462538e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + @@ -2360,12 +2349,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.26883657e+04 * invT; // species 36: C5H10 species[36] = +2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - - 5.70112071e+03 * invT; + 7.65388102e-10 * T3 - 5.70112071e+03 * invT; // species 37: C5H11 species[37] = +3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + - 3.43475468e+03 * invT; + 7.60311908e-10 * T3 + 3.43475468e+03 * invT; // species 38: A1C2H2 species[38] = +4.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + 1.83827944e-09 * T3 - 1.54980166e-13 * T4 + @@ -2384,12 +2371,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 3.99363395e+03 * invT; // species 42: C7H15 species[42] = +2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - - 3.37018357e+03 * invT; + 1.29354536e-09 * T3 - 3.37018357e+03 * invT; // species 43: N-C7H16 species[43] = +4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - - 2.72533890e+04 * invT; + 1.23431681e-09 * T3 - 2.72533890e+04 * invT; // species 44: A1C2H* species[44] = +6.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + @@ -2739,8 +2724,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.12603387e+03 * invT; // species 33: C4H8 species[33] = +3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - - 2.52177534e+03 * invT; + 5.99360043e-10 * T3 - 2.52177534e+03 * invT; // species 34: C5H6 species[34] = +2.30537462e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + @@ -2751,12 +2735,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.26883657e+04 * invT; // species 36: C5H10 species[36] = +3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - - 5.70112071e+03 * invT; + 7.65388102e-10 * T3 - 5.70112071e+03 * invT; // species 37: C5H11 species[37] = +4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + - 3.43475468e+03 * invT; + 7.60311908e-10 * T3 + 3.43475468e+03 * invT; // species 38: A1C2H2 species[38] = +5.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + 1.83827944e-09 * T3 - 1.54980166e-13 * T4 + @@ -2775,12 +2757,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.99363395e+03 * invT; // species 42: C7H15 species[42] = +3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - - 3.37018357e+03 * invT; + 1.29354536e-09 * T3 - 3.37018357e+03 * invT; // species 43: N-C7H16 species[43] = +5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - - 2.72533890e+04 * invT; + 1.23431681e-09 * T3 - 2.72533890e+04 * invT; // species 44: A1C2H* species[44] = +7.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + @@ -3130,8 +3110,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.05768785e-13 * T4 + 2.15237289e+01; // species 33: C4H8 species[33] = +3.04470367e+00 * logT + 3.27451765e-02 * T - - 7.26816185e-06 * T2 + 7.99146723e-10 * T3 + - 0.00000000e+00 * T4 + 1.00151514e+01; + 7.26816185e-06 * T2 + 7.99146723e-10 * T3 + 1.00151514e+01; // species 34: C5H6 species[34] = +2.30537462e-01 * logT + 4.09571826e-02 * T - 1.20794479e-05 * T2 + 2.26587827e-09 * T3 - @@ -3142,12 +3121,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 3.21492653e-13 * T4 + 1.06256608e+01; // species 36: C5H10 species[36] = +3.98580522e+00 * logT + 4.12429986e-02 * T - - 9.21952485e-06 * T2 + 1.02051747e-09 * T3 + - 0.00000000e+00 * T4 + 6.85332264e+00; + 9.21952485e-06 * T2 + 1.02051747e-09 * T3 + 6.85332264e+00; // species 37: C5H11 species[37] = +4.88920629e+00 * logT + 4.22834537e-02 * T - - 9.29215500e-06 * T2 + 1.01374921e-09 * T3 + - 0.00000000e+00 * T4 + 3.43704878e+00; + 9.29215500e-06 * T2 + 1.01374921e-09 * T3 + 3.43704878e+00; // species 38: A1C2H2 species[38] = +5.85935080e+00 * logT + 4.72571459e-02 * T - 1.34932367e-05 * T2 + 2.45103925e-09 * T3 - @@ -3166,12 +3143,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.66702175e-13 * T4 + 2.83610783e+01; // species 42: C7H15 species[42] = +3.74721159e+00 * logT + 6.49345162e-02 * T - - 1.50670513e-05 * T2 + 1.72472714e-09 * T3 + - 0.00000000e+00 * T4 + 1.42780413e+01; + 1.50670513e-05 * T2 + 1.72472714e-09 * T3 + 1.42780413e+01; // species 43: N-C7H16 species[43] = +5.14079241e+00 * logT + 6.53078671e-02 * T - - 1.47413812e-05 * T2 + 1.64575575e-09 * T3 + - 0.00000000e+00 * T4 + 2.98195967e+00; + 1.47413812e-05 * T2 + 1.64575575e-09 * T3 + 2.98195967e+00; // species 44: A1C2H* species[44] = +7.23812069e+00 * logT + 3.83812109e-02 * T - 1.09425365e-05 * T2 + 1.99053749e-09 * T3 - @@ -3193,7 +3168,6 @@ 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) { @@ -3439,8 +3413,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[32] = +2.89513070e-02 - 3.13203638e-05 * T + 1.23432960e-08 * T2 - 1.69230056e-12 * T3; // species 33: C4H8 - species[33] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + - 0.00000000e+00 * T3; + species[33] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2; // species 34: C5H6 species[34] = +4.09571826e-02 - 4.83177916e-05 * T + 2.03929044e-08 * T2 - 2.94549768e-12 * T3; @@ -3448,11 +3421,9 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[35] = +6.89143506e-02 - 8.28644352e-05 * T + 3.53742927e-08 * T2 - 5.14388244e-12 * T3; // species 36: C5H10 - species[36] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + - 0.00000000e+00 * T3; + species[36] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2; // species 37: C5H11 - species[37] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + - 0.00000000e+00 * T3; + species[37] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2; // species 38: A1C2H2 species[38] = +4.72571459e-02 - 5.39729466e-05 * T + 2.20593533e-08 * T2 - 3.09960332e-12 * T3; @@ -3466,11 +3437,9 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[41] = +5.85301912e-02 - 6.95190138e-05 * T + 2.94654298e-08 * T2 - 4.26723480e-12 * T3; // species 42: C7H15 - species[42] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + - 0.00000000e+00 * T3; + species[42] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2; // species 43: N-C7H16 - species[43] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + - 0.00000000e+00 * T3; + species[43] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2; // species 44: A1C2H* species[44] = +3.83812109e-02 - 4.37701462e-05 * T + 1.79148374e-08 * T2 - 2.52140587e-12 * T3; @@ -3916,7 +3885,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 2.39744017e-09 * T3) * 0.0178227703714265; // species 34: C5H6 result += y[34] * @@ -3931,12 +3900,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 3.06155241e-09 * T3) * 0.0142582162971412; // 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) * + 3.04124763e-09 * T3) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * @@ -3961,12 +3930,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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) * + 5.17418142e-09 * T3) * 0.0100809500287307; // 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) * + 4.93726726e-09 * T3) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * @@ -4420,7 +4389,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 33: C4H8 result += y[33] * (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * + 2.39744017e-09 * T3) * 0.0178227703714265; // species 34: C5H6 result += y[34] * @@ -4435,12 +4404,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 36: C5H10 result += y[36] * (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * + 3.06155241e-09 * T3) * 0.0142582162971412; // species 37: C5H11 result += y[37] * (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * + 3.04124763e-09 * T3) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * @@ -4465,12 +4434,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 42: C7H15 result += y[42] * (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * + 5.17418142e-09 * T3) * 0.0100809500287307; // species 43: N-C7H16 result += y[43] * (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * + 4.93726726e-09 * T3) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * @@ -5003,11 +4972,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * 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] * + (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 - 2.52177534e+03 * invT) * + 0.0178227703714265; // species 34: C5H6 result += y[34] * @@ -5021,17 +4989,15 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.26883657e+04 * invT) * 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] * + (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 - 5.70112071e+03 * invT) * + 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] * + (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 3.43475468e+03 * invT) * + 0.0140561966743039; // species 38: A1C2H2 result += y[38] * @@ -5057,17 +5023,15 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * 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] * + (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 - 3.37018357e+03 * invT) * + 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] * + (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 - 2.72533890e+04 * invT) * + 0.0099795419390250; // species 44: A1C2H* result += y[44] * @@ -5604,11 +5568,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * - 0.0178227703714265; + result += y[33] * + (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 - 2.52177534e+03 * invT) * + 0.0178227703714265; // species 34: C5H6 result += y[34] * @@ -5622,17 +5585,15 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * - 0.0142582162971412; + result += y[36] * + (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 - 5.70112071e+03 * invT) * + 0.0142582162971412; // species 37: C5H11 - 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; + result += y[37] * + (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 3.43475468e+03 * invT) * + 0.0140561966743039; // species 38: A1C2H2 result += y[38] * @@ -5658,17 +5619,15 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * - 0.0100809500287307; + result += y[42] * + (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 - 3.37018357e+03 * invT) * + 0.0100809500287307; // species 43: N-C7H16 - 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; + result += y[43] * + (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 - 2.72533890e+04 * invT) * + 0.0099795419390250; // species 44: A1C2H* result += y[44] * diff --git a/Support/Mechanism/Models/air/mechanism.H b/Support/Mechanism/Models/air/mechanism.H index ad6ae0c17..168b8b280 100644 --- a/Support/Mechanism/Models/air/mechanism.H +++ b/Support/Mechanism/Models/air/mechanism.H @@ -356,7 +356,6 @@ 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) { diff --git a/Support/Mechanism/Models/alzeta/mechanism.H b/Support/Mechanism/Models/alzeta/mechanism.H index fb3339c5a..549d511d2 100644 --- a/Support/Mechanism/Models/alzeta/mechanism.H +++ b/Support/Mechanism/Models/alzeta/mechanism.H @@ -635,6 +635,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + species[48] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -728,8 +732,7 @@ cv_R(amrex::Real* species, const amrex::Real T) species[29] = +2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4; // species 30: N - species[30] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[30] = +1.50000000e+00; // species 31: NH species[31] = +2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4; @@ -946,44 +949,58 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.58883520e-10 * T3 - 3.88627190e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4; - } else { - // species 43: HCNO - species[43] = +5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + - 5.17195767e-10 * T3 + 1.19360788e-14 * T4; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = +1.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - + 1.45329890e-08 * T3 + 4.48014270e-12 * T4; + // species 57: CH2F2 + species[57] = +7.39005400e-01 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - + 5.51893530e-09 * T3 + 2.18135490e-12 * T4; + // species 65: CF + species[65] = +2.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - + 3.66875370e-09 * T3 + 1.19863110e-12 * T4; } else { - // species 44: HOCN - species[44] = +4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + - 1.77243144e-10 * T3 - 1.04339177e-14 * T4; + // species 56: CH3F + species[56] = +1.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + + 7.25147620e-10 * T3 - 4.88439960e-14 * T4; + // species 57: CH2F2 + species[57] = +3.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + + 6.18796870e-10 * T3 - 4.19515430e-14 * T4; + // species 65: CF + species[65] = +2.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + + 8.00628750e-11 * T3 - 5.64980680e-15 * T4; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = +1.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + + 3.91833470e-09 * T3 - 9.38451350e-13 * T4; + // species 61: CHF2 + species[61] = +8.32763300e-01 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + + 2.95929680e-09 * T3 - 2.79199920e-13 * T4; + // species 67: CF2O + species[67] = +1.76138600e-01 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + + 1.39949130e-08 * T3 - 3.37605360e-12 * T4; + // species 68: CHFO + species[68] = +1.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + + 5.81519320e-10 * T3 + 2.17042090e-13 * T4; } else { - // species 45: HNCO - species[45] = +5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4; + // species 55: F2 + species[55] = +3.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + + 4.31507570e-11 * T3 - 3.12588420e-15 * T4; + // species 61: CHF2 + species[61] = +4.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + + 3.09199590e-10 * T3 - 2.01761880e-14 * T4; + // species 67: CF2O + species[67] = +5.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + + 2.71225720e-10 * T3 - 1.90523810e-14 * T4; + // species 68: CHFO + species[68] = +3.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + + 3.63590850e-10 * T3 - 2.44724070e-14 * T4; } - // species with no change at a midpoint T - // species 48: AR - species[48] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -1019,69 +1036,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.32784990e-10 * T3 - 8.83059970e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +1.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + - 7.69063060e-11 * T3 - 5.45253550e-14 * T4; - } else { - // species 54: F - species[54] = +1.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - - 8.84954450e-12 * T3 + 5.90280140e-16 * T4; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +1.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + - 3.91833470e-09 * T3 - 9.38451350e-13 * T4; - // species 61: CHF2 - species[61] = +8.32763300e-01 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + - 2.95929680e-09 * T3 - 2.79199920e-13 * T4; - // species 67: CF2O - species[67] = +1.76138600e-01 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + - 1.39949130e-08 * T3 - 3.37605360e-12 * T4; - // species 68: CHFO - species[68] = +1.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + - 5.81519320e-10 * T3 + 2.17042090e-13 * T4; - } else { - // species 55: F2 - species[55] = +3.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + - 4.31507570e-11 * T3 - 3.12588420e-15 * T4; - // species 61: CHF2 - species[61] = +4.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + - 3.09199590e-10 * T3 - 2.01761880e-14 * T4; - // species 67: CF2O - species[67] = +5.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + - 2.71225720e-10 * T3 - 1.90523810e-14 * T4; - // species 68: CHFO - species[68] = +3.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + - 3.63590850e-10 * T3 - 2.44724070e-14 * T4; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +1.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - - 1.45329890e-08 * T3 + 4.48014270e-12 * T4; - // species 57: CH2F2 - species[57] = +7.39005400e-01 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - - 5.51893530e-09 * T3 + 2.18135490e-12 * T4; - // species 65: CF - species[65] = +2.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - - 3.66875370e-09 * T3 + 1.19863110e-12 * T4; - } else { - // species 56: CH3F - species[56] = +1.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + - 7.25147620e-10 * T3 - 4.88439960e-14 * T4; - // species 57: CH2F2 - species[57] = +3.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + - 6.18796870e-10 * T3 - 4.19515430e-14 * T4; - // species 65: CF - species[65] = +2.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + - 8.00628750e-11 * T3 - 5.64980680e-15 * T4; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -1110,6 +1064,50 @@ cv_R(amrex::Real* species, const amrex::Real T) species[64] = +4.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + 2.10703690e-10 * T3 - 1.59539770e-14 * T4; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = +2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + 5.17195767e-10 * T3 + 1.19360788e-14 * T4; + } else { + // species 44: HOCN + species[44] = +4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + 1.77243144e-10 * T3 - 1.04339177e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4; + } else { + // species 43: HCNO + species[43] = +5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +1.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + + 7.69063060e-11 * T3 - 5.45253550e-14 * T4; + } else { + // species 54: F + species[54] = +1.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - + 8.84954450e-12 * T3 + 5.90280140e-16 * T4; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = +2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4; + } else { + // species 45: HNCO + species[45] = +5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4; + } } // compute Cp/R at the given temperature @@ -1120,6 +1118,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1213,8 +1215,7 @@ cp_R(amrex::Real* species, const amrex::Real T) species[29] = +1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4; // species 30: N - species[30] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[30] = +2.50000000e+00; // species 31: NH species[31] = +3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4; @@ -1431,44 +1432,58 @@ cp_R(amrex::Real* species, const amrex::Real T) 7.58883520e-10 * T3 - 3.88627190e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = +2.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - + 1.45329890e-08 * T3 + 4.48014270e-12 * T4; + // species 57: CH2F2 + species[57] = +1.73900540e+00 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - + 5.51893530e-09 * T3 + 2.18135490e-12 * T4; + // species 65: CF + species[65] = +3.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - + 3.66875370e-09 * T3 + 1.19863110e-12 * T4; } else { - // species 43: HCNO - species[43] = +6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4; + // species 56: CH3F + species[56] = +2.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + + 7.25147620e-10 * T3 - 4.88439960e-14 * T4; + // species 57: CH2F2 + species[57] = +4.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + + 6.18796870e-10 * T3 - 4.19515430e-14 * T4; + // species 65: CF + species[65] = +3.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + + 8.00628750e-11 * T3 - 5.64980680e-15 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + - 5.17195767e-10 * T3 + 1.19360788e-14 * T4; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = +2.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + + 3.91833470e-09 * T3 - 9.38451350e-13 * T4; + // species 61: CHF2 + species[61] = +1.83276330e+00 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + + 2.95929680e-09 * T3 - 2.79199920e-13 * T4; + // species 67: CF2O + species[67] = +1.17613860e+00 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + + 1.39949130e-08 * T3 - 3.37605360e-12 * T4; + // species 68: CHFO + species[68] = +2.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + + 5.81519320e-10 * T3 + 2.17042090e-13 * T4; } else { - // species 44: HOCN - species[44] = +5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + - 1.77243144e-10 * T3 - 1.04339177e-14 * T4; + // species 55: F2 + species[55] = +4.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + + 4.31507570e-11 * T3 - 3.12588420e-15 * T4; + // species 61: CHF2 + species[61] = +5.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + + 3.09199590e-10 * T3 - 2.01761880e-14 * T4; + // species 67: CF2O + species[67] = +6.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + + 2.71225720e-10 * T3 - 1.90523810e-14 * T4; + // species 68: CHFO + species[68] = +4.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + + 3.63590850e-10 * T3 - 2.44724070e-14 * T4; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4; - } else { - // species 45: HNCO - species[45] = +6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4; - } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -1504,69 +1519,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.32784990e-10 * T3 - 8.83059970e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +2.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + - 7.69063060e-11 * T3 - 5.45253550e-14 * T4; - } else { - // species 54: F - species[54] = +2.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - - 8.84954450e-12 * T3 + 5.90280140e-16 * T4; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +2.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + - 3.91833470e-09 * T3 - 9.38451350e-13 * T4; - // species 61: CHF2 - species[61] = +1.83276330e+00 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + - 2.95929680e-09 * T3 - 2.79199920e-13 * T4; - // species 67: CF2O - species[67] = +1.17613860e+00 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + - 1.39949130e-08 * T3 - 3.37605360e-12 * T4; - // species 68: CHFO - species[68] = +2.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + - 5.81519320e-10 * T3 + 2.17042090e-13 * T4; - } else { - // species 55: F2 - species[55] = +4.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + - 4.31507570e-11 * T3 - 3.12588420e-15 * T4; - // species 61: CHF2 - species[61] = +5.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + - 3.09199590e-10 * T3 - 2.01761880e-14 * T4; - // species 67: CF2O - species[67] = +6.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + - 2.71225720e-10 * T3 - 1.90523810e-14 * T4; - // species 68: CHFO - species[68] = +4.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + - 3.63590850e-10 * T3 - 2.44724070e-14 * T4; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +2.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - - 1.45329890e-08 * T3 + 4.48014270e-12 * T4; - // species 57: CH2F2 - species[57] = +1.73900540e+00 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - - 5.51893530e-09 * T3 + 2.18135490e-12 * T4; - // species 65: CF - species[65] = +3.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - - 3.66875370e-09 * T3 + 1.19863110e-12 * T4; - } else { - // species 56: CH3F - species[56] = +2.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + - 7.25147620e-10 * T3 - 4.88439960e-14 * T4; - // species 57: CH2F2 - species[57] = +4.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + - 6.18796870e-10 * T3 - 4.19515430e-14 * T4; - // species 65: CF - species[65] = +3.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + - 8.00628750e-11 * T3 - 5.64980680e-15 * T4; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -1595,6 +1547,50 @@ cp_R(amrex::Real* species, const amrex::Real T) species[64] = +5.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + 2.10703690e-10 * T3 - 1.59539770e-14 * T4; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = +3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + 5.17195767e-10 * T3 + 1.19360788e-14 * T4; + } else { + // species 44: HOCN + species[44] = +5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + 1.77243144e-10 * T3 - 1.04339177e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +2.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + + 7.69063060e-11 * T3 - 5.45253550e-14 * T4; + } else { + // species 54: F + species[54] = +2.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - + 8.84954450e-12 * T3 + 5.90280140e-16 * T4; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = +3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4; + } else { + // species 45: HNCO + species[45] = +6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4; + } } // compute the g/(RT) at the given temperature @@ -1607,6 +1603,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1761,9 +1762,7 @@ gibbs(amrex::Real* species, const amrex::Real T) 7.007297000000000e-13 * T4; // species 30: N species[30] = +5.610463700000000e+04 * invT - 1.693908700000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species 31: NH species[31] = +4.188062900000000e+04 * invT + 1.644580700000000e+00 - 3.492908500000000e+00 * logT - 1.558959900000000e-04 * T + @@ -2122,58 +2121,86 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.943135950000000e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.929902520000000e+04 * invT - 8.086017310000001e+00 - - 2.647279890000000e+00 * logT - 6.375267100000000e-03 * T + - 1.746570600000000e-06 * T2 - 3.678606966666667e-10 * T3 + - 3.787607330000000e-14 * T4; - } else { - // species 43: HCNO - species[43] = +1.796613390000000e+04 * invT + 1.692926446000000e+01 - - 6.598604560000000e+00 * logT - 1.513893130000000e-03 * T + - 1.795072433333333e-07 * T2 - 1.430554400000000e-11 * T3 + - 5.071969550000000e-16 * T4; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = -2.826984000000000e+03 * invT - 1.846872100000000e+00 - - 3.786049520000000e+00 * logT - 3.443339610000000e-03 * T + - 5.358131066666666e-07 * T2 - 4.309964725000000e-11 * T3 - - 5.968039400000000e-16 * T4; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = -2.900680800000000e+04 * invT - 7.886030400000000e+00 - + 2.596236600000000e+00 * logT - 1.826584700000000e-03 * T - + 2.183871833333333e-06 * T2 + 1.211082416666667e-09 * T3 - + 2.240071350000000e-13 * T4; + // species 57: CH2F2 + species[57] = -5.543968400000000e+04 * invT - 1.449523560000000e+01 - + 1.739005400000000e+00 * logT - 5.968962500000000e-03 * T + + 4.488681833333333e-08 * T2 + 4.599112750000000e-10 * T3 - + 1.090677450000000e-13 * T4; + // species 65: CF + species[65] = +2.790774300000000e+04 * invT - 2.980791800000000e+00 - + 3.353839100000000e+00 * logT - 1.045485150000000e-04 * T - + 5.346238499999999e-07 * T2 + 3.057294750000000e-10 * T3 - + 5.993155499999999e-14 * T4; } else { - // species 44: HOCN - species[44] = -3.706533310000000e+03 * invT + 1.207952710000000e+01 - - 5.897848850000000e+00 * logT - 1.583946965000000e-03 * T + - 1.863351066666667e-07 * T2 - 1.477026200000000e-11 * T3 + - 5.216958849999999e-16 * T4; + // species 56: CH3F + species[56] = -2.942714600000000e+04 * invT - 5.779056700000000e+00 - + 2.644000900000000e+00 * logT - 4.986253850000000e-03 * T + + 6.641620833333333e-07 * T2 - 6.042896833333333e-11 * T3 + + 2.442199800000000e-15 * T4; + // species 57: CH2F2 + species[57] = -5.650622100000000e+04 * invT + 4.121861700000000e+00 - + 4.558498400000000e+00 * logT - 4.159893950000000e-03 * T + + 5.619283000000000e-07 * T2 - 5.156640583333333e-11 * T3 + + 2.097577150000000e-15 * T4; + // species 65: CF + species[65] = +2.772417700000000e+04 * invT - 6.166671999999997e-01 - + 3.664967800000000e+00 * logT - 4.868403200000000e-04 * T + + 6.849706000000000e-08 * T2 - 6.671906250000001e-12 * T3 + + 2.824903400000000e-16 * T4; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = -1.558736360000000e+04 * invT - 2.563614100000000e+00 - - 3.630963170000000e+00 * logT - 3.651411785000000e-03 * T + - 3.800833383333333e-07 * T2 + 5.510594150000000e-11 * T3 - - 1.811178760000000e-14 * T4; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = -9.808012800000000e+02 * invT - 5.157040900000000e+00 - + 2.669550400000000e+00 * logT - 2.647092300000000e-03 * T + + 1.078484916666667e-06 * T2 - 3.265278916666666e-10 * T3 + + 4.692256750000001e-14 * T4; + // species 61: CHF2 + species[61] = -3.085705600000000e+04 * invT - 1.492611970000000e+01 - + 1.832763300000000e+00 * logT - 6.708190000000000e-03 * T + + 1.590547300000000e-06 * T2 - 2.466080666666667e-10 * T3 + + 1.395999600000000e-14 * T4; + // species 67: CF2O + species[67] = -7.795130300000000e+04 * invT - 1.793722840000000e+01 - + 1.176138600000000e+00 * logT - 1.054349400000000e-02 * T + + 3.986928500000000e-06 * T2 - 1.166242750000000e-09 * T3 + + 1.688026800000000e-13 * T4; + // species 68: CHFO + species[68] = -4.635670500000000e+04 * invT - 1.253393650000000e+01 - + 2.118497500000000e+00 * logT - 5.386994000000000e-03 * T + + 9.193027166666666e-07 * T2 - 4.845994333333334e-11 * T3 - + 1.085210450000000e-14 * T4; } else { - // species 45: HNCO - species[45] = -1.665993440000000e+04 * invT + 1.460619875000000e+01 - - 6.223951340000000e+00 * logT - 1.589320020000000e-03 * T + - 1.822979250000000e-07 * T2 - 1.422793025000000e-11 * T3 + - 4.975109775000000e-16 * T4; + // species 55: F2 + species[55] = -1.324386000000000e+03 * invT + 3.194528340000000e+00 - + 4.057742000000000e+00 * logT - 3.000168800000000e-04 * T + + 3.653631166666666e-08 * T2 - 3.595896416666667e-12 * T3 + + 1.562942100000000e-16 * T4; + // species 61: CHF2 + species[61] = -3.196095000000000e+04 * invT + 7.742833900000000e+00 - + 5.448281400000000e+00 * logT - 2.205827000000000e-03 * T + + 2.903143000000000e-07 * T2 - 2.576663250000000e-11 * T3 + + 1.008809400000000e-15 * T4; + // species 67: CF2O + species[67] = -7.945397700000000e+04 * invT + 1.627442960000000e+01 - + 6.791310300000000e+00 * logT - 1.691527100000000e-03 * T + + 2.383528833333333e-07 * T2 - 2.260214333333333e-11 * T3 + + 9.526190499999999e-16 * T4; + // species 68: CHFO + species[68] = -4.726307800000000e+04 * invT + 4.722029481000000e+00 - + 4.819254600000000e+00 * logT - 2.527091150000000e-03 * T + + 3.357019499999999e-07 * T2 - 3.029923750000000e-11 * T3 + + 1.223620350000000e-15 * T4; } - // species with no change at a midpoint T - // species 48: AR - species[48] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -2229,101 +2256,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 4.415299850000000e-16 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +8.672269200000001e+03 * invT + 1.954276000000004e-01 - - 2.903707600000000e+00 * logT + 3.176481600000000e-04 * T - - 4.412247833333334e-08 * T2 - 6.408858833333333e-12 * T3 + - 2.726267750000000e-15 * T4; - } else { - // species 54: F - species[54] = +8.758290100000000e+03 * invT - 1.427408199999999e+00 - - 2.651166100000000e+00 * logT + 7.006485500000000e-05 * T - - 8.653940500000000e-09 * T2 + 7.374620416666666e-13 * T3 - - 2.951400700000000e-17 * T4; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = -9.808012800000000e+02 * invT - 5.157040900000000e+00 - - 2.669550400000000e+00 * logT - 2.647092300000000e-03 * T + - 1.078484916666667e-06 * T2 - 3.265278916666666e-10 * T3 + - 4.692256750000001e-14 * T4; - // species 61: CHF2 - species[61] = -3.085705600000000e+04 * invT - 1.492611970000000e+01 - - 1.832763300000000e+00 * logT - 6.708190000000000e-03 * T + - 1.590547300000000e-06 * T2 - 2.466080666666667e-10 * T3 + - 1.395999600000000e-14 * T4; - // species 67: CF2O - species[67] = -7.795130300000000e+04 * invT - 1.793722840000000e+01 - - 1.176138600000000e+00 * logT - 1.054349400000000e-02 * T + - 3.986928500000000e-06 * T2 - 1.166242750000000e-09 * T3 + - 1.688026800000000e-13 * T4; - // species 68: CHFO - species[68] = -4.635670500000000e+04 * invT - 1.253393650000000e+01 - - 2.118497500000000e+00 * logT - 5.386994000000000e-03 * T + - 9.193027166666666e-07 * T2 - 4.845994333333334e-11 * T3 - - 1.085210450000000e-14 * T4; - } else { - // species 55: F2 - species[55] = -1.324386000000000e+03 * invT + 3.194528340000000e+00 - - 4.057742000000000e+00 * logT - 3.000168800000000e-04 * T + - 3.653631166666666e-08 * T2 - 3.595896416666667e-12 * T3 + - 1.562942100000000e-16 * T4; - // species 61: CHF2 - species[61] = -3.196095000000000e+04 * invT + 7.742833900000000e+00 - - 5.448281400000000e+00 * logT - 2.205827000000000e-03 * T + - 2.903143000000000e-07 * T2 - 2.576663250000000e-11 * T3 + - 1.008809400000000e-15 * T4; - // species 67: CF2O - species[67] = -7.945397700000000e+04 * invT + 1.627442960000000e+01 - - 6.791310300000000e+00 * logT - 1.691527100000000e-03 * T + - 2.383528833333333e-07 * T2 - 2.260214333333333e-11 * T3 + - 9.526190499999999e-16 * T4; - // species 68: CHFO - species[68] = -4.726307800000000e+04 * invT + 4.722029481000000e+00 - - 4.819254600000000e+00 * logT - 2.527091150000000e-03 * T + - 3.357019499999999e-07 * T2 - 3.029923750000000e-11 * T3 + - 1.223620350000000e-15 * T4; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = -2.900680800000000e+04 * invT - 7.886030400000000e+00 - - 2.596236600000000e+00 * logT - 1.826584700000000e-03 * T - - 2.183871833333333e-06 * T2 + 1.211082416666667e-09 * T3 - - 2.240071350000000e-13 * T4; - // species 57: CH2F2 - species[57] = -5.543968400000000e+04 * invT - 1.449523560000000e+01 - - 1.739005400000000e+00 * logT - 5.968962500000000e-03 * T + - 4.488681833333333e-08 * T2 + 4.599112750000000e-10 * T3 - - 1.090677450000000e-13 * T4; - // species 65: CF - species[65] = +2.790774300000000e+04 * invT - 2.980791800000000e+00 - - 3.353839100000000e+00 * logT - 1.045485150000000e-04 * T - - 5.346238499999999e-07 * T2 + 3.057294750000000e-10 * T3 - - 5.993155499999999e-14 * T4; - } else { - // species 56: CH3F - species[56] = -2.942714600000000e+04 * invT - 5.779056700000000e+00 - - 2.644000900000000e+00 * logT - 4.986253850000000e-03 * T + - 6.641620833333333e-07 * T2 - 6.042896833333333e-11 * T3 + - 2.442199800000000e-15 * T4; - // species 57: CH2F2 - species[57] = -5.650622100000000e+04 * invT + 4.121861700000000e+00 - - 4.558498400000000e+00 * logT - 4.159893950000000e-03 * T + - 5.619283000000000e-07 * T2 - 5.156640583333333e-11 * T3 + - 2.097577150000000e-15 * T4; - // species 65: CF - species[65] = +2.772417700000000e+04 * invT - 6.166671999999997e-01 - - 3.664967800000000e+00 * logT - 4.868403200000000e-04 * T + - 6.849706000000000e-08 * T2 - 6.671906250000001e-12 * T3 + - 2.824903400000000e-16 * T4; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -2368,6 +2300,66 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.600413183333333e-07 * T2 - 1.755864083333333e-11 * T3 + 7.976988500000000e-16 * T4; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = -2.826984000000000e+03 * invT - 1.846872100000000e+00 - + 3.786049520000000e+00 * logT - 3.443339610000000e-03 * T + + 5.358131066666666e-07 * T2 - 4.309964725000000e-11 * T3 - + 5.968039400000000e-16 * T4; + } else { + // species 44: HOCN + species[44] = -3.706533310000000e+03 * invT + 1.207952710000000e+01 - + 5.897848850000000e+00 * logT - 1.583946965000000e-03 * T + + 1.863351066666667e-07 * T2 - 1.477026200000000e-11 * T3 + + 5.216958849999999e-16 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.929902520000000e+04 * invT - 8.086017310000001e+00 - + 2.647279890000000e+00 * logT - 6.375267100000000e-03 * T + + 1.746570600000000e-06 * T2 - 3.678606966666667e-10 * T3 + + 3.787607330000000e-14 * T4; + } else { + // species 43: HCNO + species[43] = +1.796613390000000e+04 * invT + 1.692926446000000e+01 - + 6.598604560000000e+00 * logT - 1.513893130000000e-03 * T + + 1.795072433333333e-07 * T2 - 1.430554400000000e-11 * T3 + + 5.071969550000000e-16 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +8.672269200000001e+03 * invT + 1.954276000000004e-01 - + 2.903707600000000e+00 * logT + 3.176481600000000e-04 * T - + 4.412247833333334e-08 * T2 - 6.408858833333333e-12 * T3 + + 2.726267750000000e-15 * T4; + } else { + // species 54: F + species[54] = +8.758290100000000e+03 * invT - 1.427408199999999e+00 - + 2.651166100000000e+00 * logT + 7.006485500000000e-05 * T - + 8.653940500000000e-09 * T2 + 7.374620416666666e-13 * T3 - + 2.951400700000000e-17 * T4; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = -1.558736360000000e+04 * invT - 2.563614100000000e+00 - + 3.630963170000000e+00 * logT - 3.651411785000000e-03 * T + + 3.800833383333333e-07 * T2 + 5.510594150000000e-11 * T3 - + 1.811178760000000e-14 * T4; + } else { + // species 45: HNCO + species[45] = -1.665993440000000e+04 * invT + 1.460619875000000e+01 - + 6.223951340000000e+00 * logT - 1.589320020000000e-03 * T + + 1.822979250000000e-07 * T2 - 1.422793025000000e-11 * T3 + + 4.975109775000000e-16 * T4; + } } // compute the a/(RT) at the given temperature @@ -2380,6 +2372,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2533,10 +2529,8 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.47781067e-06 * T2 - 3.59476092e-09 * T3 + 7.00729700e-13 * T4; // species 30: N - species[30] = +5.61046370e+04 * invT - 2.69390870e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[30] = + +5.61046370e+04 * invT - 2.69390870e+00 - 2.50000000e+00 * logT; // species 31: NH species[31] = +4.18806290e+04 * invT + 6.44580700e-01 - 3.49290850e+00 * logT - 1.55895990e-04 * T + @@ -2895,57 +2889,86 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.94313595e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.92990252e+04 * invT - 9.08601731e+00 - - 2.64727989e+00 * logT - 6.37526710e-03 * T + - 1.74657060e-06 * T2 - 3.67860697e-10 * T3 + - 3.78760733e-14 * T4; - } else { - // species 43: HCNO - species[43] = +1.79661339e+04 * invT + 1.59292645e+01 - - 6.59860456e+00 * logT - 1.51389313e-03 * T + - 1.79507243e-07 * T2 - 1.43055440e-11 * T3 + - 5.07196955e-16 * T4; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = -2.82698400e+03 * invT - 2.84687210e+00 - - 3.78604952e+00 * logT - 3.44333961e-03 * T + - 5.35813107e-07 * T2 - 4.30996473e-11 * T3 - - 5.96803940e-16 * T4; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = -2.90068080e+04 * invT - 8.88603040e+00 - + 2.59623660e+00 * logT - 1.82658470e-03 * T - + 2.18387183e-06 * T2 + 1.21108242e-09 * T3 - + 2.24007135e-13 * T4; + // species 57: CH2F2 + species[57] = -5.54396840e+04 * invT - 1.54952356e+01 - + 1.73900540e+00 * logT - 5.96896250e-03 * T + + 4.48868183e-08 * T2 + 4.59911275e-10 * T3 - + 1.09067745e-13 * T4; + // species 65: CF + species[65] = +2.79077430e+04 * invT - 3.98079180e+00 - + 3.35383910e+00 * logT - 1.04548515e-04 * T - + 5.34623850e-07 * T2 + 3.05729475e-10 * T3 - + 5.99315550e-14 * T4; } else { - // species 44: HOCN - species[44] = -3.70653331e+03 * invT + 1.10795271e+01 - - 5.89784885e+00 * logT - 1.58394696e-03 * T + - 1.86335107e-07 * T2 - 1.47702620e-11 * T3 + - 5.21695885e-16 * T4; + // species 56: CH3F + species[56] = -2.94271460e+04 * invT - 6.77905670e+00 - + 2.64400090e+00 * logT - 4.98625385e-03 * T + + 6.64162083e-07 * T2 - 6.04289683e-11 * T3 + + 2.44219980e-15 * T4; + // species 57: CH2F2 + species[57] = -5.65062210e+04 * invT + 3.12186170e+00 - + 4.55849840e+00 * logT - 4.15989395e-03 * T + + 5.61928300e-07 * T2 - 5.15664058e-11 * T3 + + 2.09757715e-15 * T4; + // species 65: CF + species[65] = +2.77241770e+04 * invT - 1.61666720e+00 - + 3.66496780e+00 * logT - 4.86840320e-04 * T + + 6.84970600e-08 * T2 - 6.67190625e-12 * T3 + + 2.82490340e-16 * T4; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = -1.55873636e+04 * invT - 3.56361410e+00 - - 3.63096317e+00 * logT - 3.65141179e-03 * T + - 3.80083338e-07 * T2 + 5.51059415e-11 * T3 - - 1.81117876e-14 * T4; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = -9.80801280e+02 * invT - 6.15704090e+00 - + 2.66955040e+00 * logT - 2.64709230e-03 * T + + 1.07848492e-06 * T2 - 3.26527892e-10 * T3 + + 4.69225675e-14 * T4; + // species 61: CHF2 + species[61] = -3.08570560e+04 * invT - 1.59261197e+01 - + 1.83276330e+00 * logT - 6.70819000e-03 * T + + 1.59054730e-06 * T2 - 2.46608067e-10 * T3 + + 1.39599960e-14 * T4; + // species 67: CF2O + species[67] = -7.79513030e+04 * invT - 1.89372284e+01 - + 1.17613860e+00 * logT - 1.05434940e-02 * T + + 3.98692850e-06 * T2 - 1.16624275e-09 * T3 + + 1.68802680e-13 * T4; + // species 68: CHFO + species[68] = -4.63567050e+04 * invT - 1.35339365e+01 - + 2.11849750e+00 * logT - 5.38699400e-03 * T + + 9.19302717e-07 * T2 - 4.84599433e-11 * T3 - + 1.08521045e-14 * T4; } else { - // species 45: HNCO - species[45] = -1.66599344e+04 * invT + 1.36061988e+01 - - 6.22395134e+00 * logT - 1.58932002e-03 * T + - 1.82297925e-07 * T2 - 1.42279302e-11 * T3 + - 4.97510977e-16 * T4; + // species 55: F2 + species[55] = -1.32438600e+03 * invT + 2.19452834e+00 - + 4.05774200e+00 * logT - 3.00016880e-04 * T + + 3.65363117e-08 * T2 - 3.59589642e-12 * T3 + + 1.56294210e-16 * T4; + // species 61: CHF2 + species[61] = -3.19609500e+04 * invT + 6.74283390e+00 - + 5.44828140e+00 * logT - 2.20582700e-03 * T + + 2.90314300e-07 * T2 - 2.57666325e-11 * T3 + + 1.00880940e-15 * T4; + // species 67: CF2O + species[67] = -7.94539770e+04 * invT + 1.52744296e+01 - + 6.79131030e+00 * logT - 1.69152710e-03 * T + + 2.38352883e-07 * T2 - 2.26021433e-11 * T3 + + 9.52619050e-16 * T4; + // species 68: CHFO + species[68] = -4.72630780e+04 * invT + 3.72202948e+00 - + 4.81925460e+00 * logT - 2.52709115e-03 * T + + 3.35701950e-07 * T2 - 3.02992375e-11 * T3 + + 1.22362035e-15 * T4; } - // species with no change at a midpoint T - // species 48: AR - species[48] = -7.45375000e+02 * invT - 2.86600000e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -3001,101 +3024,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 4.41529985e-16 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +8.67226920e+03 * invT - 8.04572400e-01 - - 2.90370760e+00 * logT + 3.17648160e-04 * T - - 4.41224783e-08 * T2 - 6.40885883e-12 * T3 + - 2.72626775e-15 * T4; - } else { - // species 54: F - species[54] = +8.75829010e+03 * invT - 2.42740820e+00 - - 2.65116610e+00 * logT + 7.00648550e-05 * T - - 8.65394050e-09 * T2 + 7.37462042e-13 * T3 - - 2.95140070e-17 * T4; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = -9.80801280e+02 * invT - 6.15704090e+00 - - 2.66955040e+00 * logT - 2.64709230e-03 * T + - 1.07848492e-06 * T2 - 3.26527892e-10 * T3 + - 4.69225675e-14 * T4; - // species 61: CHF2 - species[61] = -3.08570560e+04 * invT - 1.59261197e+01 - - 1.83276330e+00 * logT - 6.70819000e-03 * T + - 1.59054730e-06 * T2 - 2.46608067e-10 * T3 + - 1.39599960e-14 * T4; - // species 67: CF2O - species[67] = -7.79513030e+04 * invT - 1.89372284e+01 - - 1.17613860e+00 * logT - 1.05434940e-02 * T + - 3.98692850e-06 * T2 - 1.16624275e-09 * T3 + - 1.68802680e-13 * T4; - // species 68: CHFO - species[68] = -4.63567050e+04 * invT - 1.35339365e+01 - - 2.11849750e+00 * logT - 5.38699400e-03 * T + - 9.19302717e-07 * T2 - 4.84599433e-11 * T3 - - 1.08521045e-14 * T4; - } else { - // species 55: F2 - species[55] = -1.32438600e+03 * invT + 2.19452834e+00 - - 4.05774200e+00 * logT - 3.00016880e-04 * T + - 3.65363117e-08 * T2 - 3.59589642e-12 * T3 + - 1.56294210e-16 * T4; - // species 61: CHF2 - species[61] = -3.19609500e+04 * invT + 6.74283390e+00 - - 5.44828140e+00 * logT - 2.20582700e-03 * T + - 2.90314300e-07 * T2 - 2.57666325e-11 * T3 + - 1.00880940e-15 * T4; - // species 67: CF2O - species[67] = -7.94539770e+04 * invT + 1.52744296e+01 - - 6.79131030e+00 * logT - 1.69152710e-03 * T + - 2.38352883e-07 * T2 - 2.26021433e-11 * T3 + - 9.52619050e-16 * T4; - // species 68: CHFO - species[68] = -4.72630780e+04 * invT + 3.72202948e+00 - - 4.81925460e+00 * logT - 2.52709115e-03 * T + - 3.35701950e-07 * T2 - 3.02992375e-11 * T3 + - 1.22362035e-15 * T4; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = -2.90068080e+04 * invT - 8.88603040e+00 - - 2.59623660e+00 * logT - 1.82658470e-03 * T - - 2.18387183e-06 * T2 + 1.21108242e-09 * T3 - - 2.24007135e-13 * T4; - // species 57: CH2F2 - species[57] = -5.54396840e+04 * invT - 1.54952356e+01 - - 1.73900540e+00 * logT - 5.96896250e-03 * T + - 4.48868183e-08 * T2 + 4.59911275e-10 * T3 - - 1.09067745e-13 * T4; - // species 65: CF - species[65] = +2.79077430e+04 * invT - 3.98079180e+00 - - 3.35383910e+00 * logT - 1.04548515e-04 * T - - 5.34623850e-07 * T2 + 3.05729475e-10 * T3 - - 5.99315550e-14 * T4; - } else { - // species 56: CH3F - species[56] = -2.94271460e+04 * invT - 6.77905670e+00 - - 2.64400090e+00 * logT - 4.98625385e-03 * T + - 6.64162083e-07 * T2 - 6.04289683e-11 * T3 + - 2.44219980e-15 * T4; - // species 57: CH2F2 - species[57] = -5.65062210e+04 * invT + 3.12186170e+00 - - 4.55849840e+00 * logT - 4.15989395e-03 * T + - 5.61928300e-07 * T2 - 5.15664058e-11 * T3 + - 2.09757715e-15 * T4; - // species 65: CF - species[65] = +2.77241770e+04 * invT - 1.61666720e+00 - - 3.66496780e+00 * logT - 4.86840320e-04 * T + - 6.84970600e-08 * T2 - 6.67190625e-12 * T3 + - 2.82490340e-16 * T4; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -3140,6 +3068,66 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.60041318e-07 * T2 - 1.75586408e-11 * T3 + 7.97698850e-16 * T4; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = -2.82698400e+03 * invT - 2.84687210e+00 - + 3.78604952e+00 * logT - 3.44333961e-03 * T + + 5.35813107e-07 * T2 - 4.30996473e-11 * T3 - + 5.96803940e-16 * T4; + } else { + // species 44: HOCN + species[44] = -3.70653331e+03 * invT + 1.10795271e+01 - + 5.89784885e+00 * logT - 1.58394696e-03 * T + + 1.86335107e-07 * T2 - 1.47702620e-11 * T3 + + 5.21695885e-16 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.92990252e+04 * invT - 9.08601731e+00 - + 2.64727989e+00 * logT - 6.37526710e-03 * T + + 1.74657060e-06 * T2 - 3.67860697e-10 * T3 + + 3.78760733e-14 * T4; + } else { + // species 43: HCNO + species[43] = +1.79661339e+04 * invT + 1.59292645e+01 - + 6.59860456e+00 * logT - 1.51389313e-03 * T + + 1.79507243e-07 * T2 - 1.43055440e-11 * T3 + + 5.07196955e-16 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +8.67226920e+03 * invT - 8.04572400e-01 - + 2.90370760e+00 * logT + 3.17648160e-04 * T - + 4.41224783e-08 * T2 - 6.40885883e-12 * T3 + + 2.72626775e-15 * T4; + } else { + // species 54: F + species[54] = +8.75829010e+03 * invT - 2.42740820e+00 - + 2.65116610e+00 * logT + 7.00648550e-05 * T - + 8.65394050e-09 * T2 + 7.37462042e-13 * T3 - + 2.95140070e-17 * T4; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = -1.55873636e+04 * invT - 3.56361410e+00 - + 3.63096317e+00 * logT - 3.65141179e-03 * T + + 3.80083338e-07 * T2 + 5.51059415e-11 * T3 - + 1.81117876e-14 * T4; + } else { + // species 45: HNCO + species[45] = -1.66599344e+04 * invT + 1.36061988e+01 - + 6.22395134e+00 * logT - 1.58932002e-03 * T + + 1.82297925e-07 * T2 - 1.42279302e-11 * T3 + + 4.97510977e-16 * T4; + } } // compute the e/(RT) at the given temperature @@ -3151,6 +3139,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + species[48] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3274,9 +3266,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT; // species 30: N - species[30] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[30] = +1.50000000e+00 + 5.61046370e+04 * invT; // species 31: NH species[31] = +2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + @@ -3564,51 +3554,72 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 7.97622360e+03 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + - 1.92990252e+04 * invT; - } else { - // species 43: HCNO - species[43] = +5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + - 1.79661339e+04 * invT; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + - 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - - 2.82698400e+03 * invT; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = +1.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - + 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - + 2.90068080e+04 * invT; + // species 57: CH2F2 + species[57] = +7.39005400e-01 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - + 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - + 5.54396840e+04 * invT; + // species 65: CF + species[65] = +2.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - + 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + + 2.79077430e+04 * invT; } else { - // species 44: HOCN - species[44] = +4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + - 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - - 3.70653331e+03 * invT; + // species 56: CH3F + species[56] = +1.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + + 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - + 2.94271460e+04 * invT; + // species 57: CH2F2 + species[57] = +3.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + + 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - + 5.65062210e+04 * invT; + // species 65: CF + species[65] = +2.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + + 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + + 2.77241770e+04 * invT; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - - 1.55873636e+04 * invT; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = +1.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + + 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - + 9.80801280e+02 * invT; + // species 61: CHF2 + species[61] = +8.32763300e-01 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + + 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - + 3.08570560e+04 * invT; + // species 67: CF2O + species[67] = +1.76138600e-01 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + + 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - + 7.79513030e+04 * invT; + // species 68: CHFO + species[68] = +1.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + + 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - + 4.63567050e+04 * invT; } else { - // species 45: HNCO - species[45] = +5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - - 1.66599344e+04 * invT; + // species 55: F2 + species[55] = +3.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + + 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - + 1.32438600e+03 * invT; + // species 61: CHF2 + species[61] = +4.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + + 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - + 3.19609500e+04 * invT; + // species 67: CF2O + species[67] = +5.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + + 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - + 7.94539770e+04 * invT; + // species 68: CHFO + species[68] = +3.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + + 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - + 4.72630780e+04 * invT; } - // species with no change at a midpoint T - // species 48: AR - species[48] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -3654,85 +3665,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.24883720e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +1.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + - 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + - 8.67226920e+03 * invT; - } else { - // species 54: F - species[54] = +1.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - - 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + - 8.75829010e+03 * invT; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +1.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + - 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - - 9.80801280e+02 * invT; - // species 61: CHF2 - species[61] = +8.32763300e-01 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + - 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - - 3.08570560e+04 * invT; - // species 67: CF2O - species[67] = +1.76138600e-01 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + - 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - - 7.79513030e+04 * invT; - // species 68: CHFO - species[68] = +1.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + - 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - - 4.63567050e+04 * invT; - } else { - // species 55: F2 - species[55] = +3.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + - 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - - 1.32438600e+03 * invT; - // species 61: CHF2 - species[61] = +4.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + - 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - - 3.19609500e+04 * invT; - // species 67: CF2O - species[67] = +5.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + - 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - - 7.94539770e+04 * invT; - // species 68: CHFO - species[68] = +3.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + - 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - - 4.72630780e+04 * invT; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +1.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - - 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - - 2.90068080e+04 * invT; - // species 57: CH2F2 - species[57] = +7.39005400e-01 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - - 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - - 5.54396840e+04 * invT; - // species 65: CF - species[65] = +2.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - - 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + - 2.79077430e+04 * invT; - } else { - // species 56: CH3F - species[56] = +1.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + - 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - - 2.94271460e+04 * invT; - // species 57: CH2F2 - species[57] = +3.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + - 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - - 5.65062210e+04 * invT; - // species 65: CF - species[65] = +2.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + - 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + - 2.77241770e+04 * invT; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -3769,6 +3701,58 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 5.26759225e-11 * T3 - 3.19079540e-15 * T4 - 2.43713700e+04 * invT; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = +2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - + 2.82698400e+03 * invT; + } else { + // species 44: HOCN + species[44] = +4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - + 3.70653331e+03 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + + 1.92990252e+04 * invT; + } else { + // species 43: HCNO + species[43] = +5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + + 1.79661339e+04 * invT; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +1.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + + 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + + 8.67226920e+03 * invT; + } else { + // species 54: F + species[54] = +1.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - + 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + + 8.75829010e+03 * invT; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = +2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - + 1.55873636e+04 * invT; + } else { + // species 45: HNCO + species[45] = +5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - + 1.66599344e+04 * invT; + } } // compute the h/(RT) at the given temperature (Eq 20) @@ -3780,6 +3764,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3903,9 +3891,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT; // species 30: N - species[30] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[30] = +2.50000000e+00 + 5.61046370e+04 * invT; // species 31: NH species[31] = +3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + @@ -4193,51 +4179,72 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 7.97622360e+03 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + - 1.92990252e+04 * invT; - } else { - // species 43: HCNO - species[43] = +6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + - 1.79661339e+04 * invT; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + - 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - - 2.82698400e+03 * invT; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = +2.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - + 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - + 2.90068080e+04 * invT; + // species 57: CH2F2 + species[57] = +1.73900540e+00 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - + 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - + 5.54396840e+04 * invT; + // species 65: CF + species[65] = +3.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - + 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + + 2.79077430e+04 * invT; } else { - // species 44: HOCN - species[44] = +5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + - 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - - 3.70653331e+03 * invT; + // species 56: CH3F + species[56] = +2.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + + 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - + 2.94271460e+04 * invT; + // species 57: CH2F2 + species[57] = +4.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + + 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - + 5.65062210e+04 * invT; + // species 65: CF + species[65] = +3.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + + 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + + 2.77241770e+04 * invT; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - - 1.55873636e+04 * invT; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = +2.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + + 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - + 9.80801280e+02 * invT; + // species 61: CHF2 + species[61] = +1.83276330e+00 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + + 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - + 3.08570560e+04 * invT; + // species 67: CF2O + species[67] = +1.17613860e+00 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + + 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - + 7.79513030e+04 * invT; + // species 68: CHFO + species[68] = +2.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + + 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - + 4.63567050e+04 * invT; } else { - // species 45: HNCO - species[45] = +6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - - 1.66599344e+04 * invT; + // species 55: F2 + species[55] = +4.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + + 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - + 1.32438600e+03 * invT; + // species 61: CHF2 + species[61] = +5.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + + 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - + 3.19609500e+04 * invT; + // species 67: CF2O + species[67] = +6.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + + 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - + 7.94539770e+04 * invT; + // species 68: CHFO + species[68] = +4.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + + 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - + 4.72630780e+04 * invT; } - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -4283,103 +4290,24 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.24883720e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +2.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + - 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + - 8.67226920e+03 * invT; - } else { - // species 54: F - species[54] = +2.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - - 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + - 8.75829010e+03 * invT; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +2.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + - 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - - 9.80801280e+02 * invT; - // species 61: CHF2 - species[61] = +1.83276330e+00 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + - 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - - 3.08570560e+04 * invT; - // species 67: CF2O - species[67] = +1.17613860e+00 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + - 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - - 7.79513030e+04 * invT; - // species 68: CHFO - species[68] = +2.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + - 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - - 4.63567050e+04 * invT; - } else { - // species 55: F2 - species[55] = +4.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + - 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - - 1.32438600e+03 * invT; - // species 61: CHF2 - species[61] = +5.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + - 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - - 3.19609500e+04 * invT; - // species 67: CF2O - species[67] = +6.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + - 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - - 7.94539770e+04 * invT; - // species 68: CHFO - species[68] = +4.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + - 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - - 4.72630780e+04 * invT; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +2.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - - 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - - 2.90068080e+04 * invT; - // species 57: CH2F2 - species[57] = +1.73900540e+00 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - - 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - - 5.54396840e+04 * invT; - // species 65: CF - species[65] = +3.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - - 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + - 2.79077430e+04 * invT; - } else { - // species 56: CH3F - species[56] = +2.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + - 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - - 2.94271460e+04 * invT; - // species 57: CH2F2 - species[57] = +4.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + - 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - - 5.65062210e+04 * invT; - // species 65: CF - species[65] = +3.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + - 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + - 2.77241770e+04 * invT; - } - - // species with midpoint at T=1300 kelvin - if (T < 1300) { - // species 58: CHF3 - species[58] = +6.80758290e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + - 2.49506420e-09 * T3 - 3.70358020e-13 * T4 - - 8.49894160e+04 * invT; - // species 60: CH2F - species[60] = +2.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + - 5.94642575e-10 * T3 - 7.78671740e-14 * T4 - - 4.95741860e+03 * invT; - // species 63: CHF - species[63] = +3.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - - 6.63126425e-10 * T3 + 1.58233874e-13 * T4 + - 1.85140140e+04 * invT; - // species 64: CF2 - species[64] = +2.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + - 1.22470345e-09 * T3 - 1.77276856e-13 * T4 - - 2.35211830e+04 * invT; + // species with midpoint at T=1300 kelvin + if (T < 1300) { + // species 58: CHF3 + species[58] = +6.80758290e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + + 2.49506420e-09 * T3 - 3.70358020e-13 * T4 - + 8.49894160e+04 * invT; + // species 60: CH2F + species[60] = +2.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + + 5.94642575e-10 * T3 - 7.78671740e-14 * T4 - + 4.95741860e+03 * invT; + // species 63: CHF + species[63] = +3.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - + 6.63126425e-10 * T3 + 1.58233874e-13 * T4 + + 1.85140140e+04 * invT; + // species 64: CF2 + species[64] = +2.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + + 1.22470345e-09 * T3 - 1.77276856e-13 * T4 - + 2.35211830e+04 * invT; } else { // species 58: CHF3 species[58] = +7.52416890e+00 + 2.61502360e-03 * T - 6.78667733e-07 * T2 + @@ -4398,6 +4326,58 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 5.26759225e-11 * T3 - 3.19079540e-15 * T4 - 2.43713700e+04 * invT; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = +3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - + 2.82698400e+03 * invT; + } else { + // species 44: HOCN + species[44] = +5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - + 3.70653331e+03 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + + 1.92990252e+04 * invT; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + + 1.79661339e+04 * invT; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +2.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + + 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + + 8.67226920e+03 * invT; + } else { + // species 54: F + species[54] = +2.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - + 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + + 8.75829010e+03 * invT; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = +3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - + 1.55873636e+04 * invT; + } else { + // species 45: HNCO + species[45] = +6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - + 1.66599344e+04 * invT; + } } // compute the S/R at the given temperature (Eq 21) @@ -4409,6 +4389,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00 * logT + 4.36600000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -4532,9 +4516,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.54334320e-05 * T2 + 1.43790437e-08 * T3 - 3.50364850e-12 * T4 + 1.38743190e+01; // species 30: N - species[30] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.19390870e+00; + species[30] = +2.50000000e+00 * logT + 4.19390870e+00; // species 31: NH species[31] = +3.49290850e+00 * logT + 3.11791980e-04 * T - 7.44524200e-07 * T2 + 8.27214733e-10 * T3 - @@ -4822,51 +4804,72 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.71567975e-15 * T4 - 1.55152970e+01; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 * logT + 1.27505342e-02 * T - - 5.23971180e-06 * T2 + 1.47144279e-09 * T3 - - 1.89380367e-13 * T4 + 1.07332972e+01; - } else { - // species 43: HCNO - species[43] = +6.59860456e+00 * logT + 3.02778626e-03 * T - - 5.38521730e-07 * T2 + 5.72221760e-11 * T3 - - 2.53598478e-15 * T4 - 1.03306599e+01; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +3.78604952e+00 * logT + 6.88667922e-03 * T - - 1.60743932e-06 * T2 + 1.72398589e-10 * T3 + - 2.98401970e-15 * T4 + 5.63292162e+00; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + species[56] = +2.59623660e+00 * logT + 3.65316940e-03 * T + + 6.55161550e-06 * T2 - 4.84432967e-09 * T3 + + 1.12003568e-12 * T4 + 1.04822670e+01; + // species 57: CH2F2 + species[57] = +1.73900540e+00 * logT + 1.19379250e-02 * T - + 1.34660455e-07 * T2 - 1.83964510e-09 * T3 + + 5.45338725e-13 * T4 + 1.62342410e+01; + // species 65: CF + species[65] = +3.35383910e+00 * logT + 2.09097030e-04 * T + + 1.60387155e-06 * T2 - 1.22291790e-09 * T3 + + 2.99657775e-13 * T4 + 6.33463090e+00; } else { - // species 44: HOCN - species[44] = +5.89784885e+00 * logT + 3.16789393e-03 * T - - 5.59005320e-07 * T2 + 5.90810480e-11 * T3 - - 2.60847942e-15 * T4 - 6.18167825e+00; + // species 56: CH3F + species[56] = +2.64400090e+00 * logT + 9.97250770e-03 * T - + 1.99248625e-06 * T2 + 2.41715873e-10 * T3 - + 1.22109990e-14 * T4 + 8.42305760e+00; + // species 57: CH2F2 + species[57] = +4.55849840e+00 * logT + 8.31978790e-03 * T - + 1.68578490e-06 * T2 + 2.06265623e-10 * T3 - + 1.04878858e-14 * T4 + 4.36636700e-01; + // species 65: CF + species[65] = +3.66496780e+00 * logT + 9.73680640e-04 * T - + 2.05491180e-07 * T2 + 2.66876250e-11 * T3 - + 1.41245170e-15 * T4 + 4.28163500e+00; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +3.63096317e+00 * logT + 7.30282357e-03 * T - - 1.14025001e-06 * T2 - 2.20423766e-10 * T3 + - 9.05589380e-14 * T4 + 6.19457727e+00; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + species[55] = +2.66955040e+00 * logT + 5.29418460e-03 * T - + 3.23545475e-06 * T2 + 1.30611157e-09 * T3 - + 2.34612838e-13 * T4 + 7.82659130e+00; + // species 61: CHF2 + species[61] = +1.83276330e+00 * logT + 1.34163800e-02 * T - + 4.77164190e-06 * T2 + 9.86432267e-10 * T3 - + 6.97999800e-14 * T4 + 1.67588830e+01; + // species 67: CF2O + species[67] = +1.17613860e+00 * logT + 2.10869880e-02 * T - + 1.19607855e-05 * T2 + 4.66497100e-09 * T3 - + 8.44013400e-13 * T4 + 1.91133670e+01; + // species 68: CHFO + species[68] = +2.11849750e+00 * logT + 1.07739880e-02 * T - + 2.75790815e-06 * T2 + 1.93839773e-10 * T3 + + 5.42605225e-14 * T4 + 1.46524340e+01; } else { - // species 45: HNCO - species[45] = +6.22395134e+00 * logT + 3.17864004e-03 * T - - 5.46893775e-07 * T2 + 5.69117210e-11 * T3 - - 2.48755489e-15 * T4 - 8.38224741e+00; + // species 55: F2 + species[55] = +4.05774200e+00 * logT + 6.00033760e-04 * T - + 1.09608935e-07 * T2 + 1.43835857e-11 * T3 - + 7.81471050e-16 * T4 + 8.63213660e-01; + // species 61: CHF2 + species[61] = +5.44828140e+00 * logT + 4.41165400e-03 * T - + 8.70942900e-07 * T2 + 1.03066530e-10 * T3 - + 5.04404700e-15 * T4 - 2.29455250e+00; + // species 67: CF2O + species[67] = +6.79131030e+00 * logT + 3.38305420e-03 * T - + 7.15058650e-07 * T2 + 9.04085733e-11 * T3 - + 4.76309525e-15 * T4 - 9.48311930e+00; + // species 68: CHFO + species[68] = +4.81925460e+00 * logT + 5.05418230e-03 * T - + 1.00710585e-06 * T2 + 1.21196950e-10 * T3 - + 6.11810175e-15 * T4 + 9.72251190e-02; } - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600000e+00; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -4912,103 +4915,24 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.20764992e-15 * T4 - 4.96830000e-01; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = +2.90370760e+00 * logT - 6.35296320e-04 * T + - 1.32367435e-07 * T2 + 2.56354353e-11 * T3 - - 1.36313387e-14 * T4 + 2.70828000e+00; - } else { - // species 54: F - species[54] = +2.65116610e+00 * logT - 1.40129710e-04 * T + - 2.59618215e-08 * T2 - 2.94984817e-12 * T3 + - 1.47570035e-16 * T4 + 4.07857430e+00; - } - - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +2.66955040e+00 * logT + 5.29418460e-03 * T - - 3.23545475e-06 * T2 + 1.30611157e-09 * T3 - - 2.34612838e-13 * T4 + 7.82659130e+00; - // species 61: CHF2 - species[61] = +1.83276330e+00 * logT + 1.34163800e-02 * T - - 4.77164190e-06 * T2 + 9.86432267e-10 * T3 - - 6.97999800e-14 * T4 + 1.67588830e+01; - // species 67: CF2O - species[67] = +1.17613860e+00 * logT + 2.10869880e-02 * T - - 1.19607855e-05 * T2 + 4.66497100e-09 * T3 - - 8.44013400e-13 * T4 + 1.91133670e+01; - // species 68: CHFO - species[68] = +2.11849750e+00 * logT + 1.07739880e-02 * T - - 2.75790815e-06 * T2 + 1.93839773e-10 * T3 + - 5.42605225e-14 * T4 + 1.46524340e+01; - } else { - // species 55: F2 - species[55] = +4.05774200e+00 * logT + 6.00033760e-04 * T - - 1.09608935e-07 * T2 + 1.43835857e-11 * T3 - - 7.81471050e-16 * T4 + 8.63213660e-01; - // species 61: CHF2 - species[61] = +5.44828140e+00 * logT + 4.41165400e-03 * T - - 8.70942900e-07 * T2 + 1.03066530e-10 * T3 - - 5.04404700e-15 * T4 - 2.29455250e+00; - // species 67: CF2O - species[67] = +6.79131030e+00 * logT + 3.38305420e-03 * T - - 7.15058650e-07 * T2 + 9.04085733e-11 * T3 - - 4.76309525e-15 * T4 - 9.48311930e+00; - // species 68: CHFO - species[68] = +4.81925460e+00 * logT + 5.05418230e-03 * T - - 1.00710585e-06 * T2 + 1.21196950e-10 * T3 - - 6.11810175e-15 * T4 + 9.72251190e-02; - } - - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +2.59623660e+00 * logT + 3.65316940e-03 * T + - 6.55161550e-06 * T2 - 4.84432967e-09 * T3 + - 1.12003568e-12 * T4 + 1.04822670e+01; - // species 57: CH2F2 - species[57] = +1.73900540e+00 * logT + 1.19379250e-02 * T - - 1.34660455e-07 * T2 - 1.83964510e-09 * T3 + - 5.45338725e-13 * T4 + 1.62342410e+01; - // species 65: CF - species[65] = +3.35383910e+00 * logT + 2.09097030e-04 * T + - 1.60387155e-06 * T2 - 1.22291790e-09 * T3 + - 2.99657775e-13 * T4 + 6.33463090e+00; - } else { - // species 56: CH3F - species[56] = +2.64400090e+00 * logT + 9.97250770e-03 * T - - 1.99248625e-06 * T2 + 2.41715873e-10 * T3 - - 1.22109990e-14 * T4 + 8.42305760e+00; - // species 57: CH2F2 - species[57] = +4.55849840e+00 * logT + 8.31978790e-03 * T - - 1.68578490e-06 * T2 + 2.06265623e-10 * T3 - - 1.04878858e-14 * T4 + 4.36636700e-01; - // species 65: CF - species[65] = +3.66496780e+00 * logT + 9.73680640e-04 * T - - 2.05491180e-07 * T2 + 2.66876250e-11 * T3 - - 1.41245170e-15 * T4 + 4.28163500e+00; - } - - // species with midpoint at T=1300 kelvin - if (T < 1300) { - // species 58: CHF3 - species[58] = +6.80758290e-01 * logT + 2.39859100e-02 * T - - 1.09167990e-05 * T2 + 3.32675227e-09 * T3 - - 4.62947525e-13 * T4 + 2.10617420e+01; - // species 60: CH2F - species[60] = +2.11797450e+00 * logT + 1.02392700e-02 * T - - 3.31044460e-06 * T2 + 7.92856767e-10 * T3 - - 9.73339675e-14 * T4 + 1.33393560e+01; - // species 63: CHF - species[63] = +3.34483880e+00 * logT + 2.35460520e-03 * T + - 9.69914650e-07 * T2 - 8.84168567e-10 * T3 + - 1.97792342e-13 * T4 + 7.05285970e+00; - // species 64: CF2 - species[64] = +2.28591330e+00 * logT + 1.07607860e-02 * T - - 5.26910050e-06 * T2 + 1.63293793e-09 * T3 - - 2.21596070e-13 * T4 + 1.31347730e+01; + // species with midpoint at T=1300 kelvin + if (T < 1300) { + // species 58: CHF3 + species[58] = +6.80758290e-01 * logT + 2.39859100e-02 * T - + 1.09167990e-05 * T2 + 3.32675227e-09 * T3 - + 4.62947525e-13 * T4 + 2.10617420e+01; + // species 60: CH2F + species[60] = +2.11797450e+00 * logT + 1.02392700e-02 * T - + 3.31044460e-06 * T2 + 7.92856767e-10 * T3 - + 9.73339675e-14 * T4 + 1.33393560e+01; + // species 63: CHF + species[63] = +3.34483880e+00 * logT + 2.35460520e-03 * T + + 9.69914650e-07 * T2 - 8.84168567e-10 * T3 + + 1.97792342e-13 * T4 + 7.05285970e+00; + // species 64: CF2 + species[64] = +2.28591330e+00 * logT + 1.07607860e-02 * T - + 5.26910050e-06 * T2 + 1.63293793e-09 * T3 - + 2.21596070e-13 * T4 + 1.31347730e+01; } else { // species 58: CHF3 species[58] = +7.52416890e+00 * logT + 5.23004720e-03 * T - @@ -5027,6 +4951,58 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.80123955e-07 * T2 + 7.02345633e-11 * T3 - 3.98849425e-15 * T4 - 2.56367180e+00; } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + species[44] = +3.78604952e+00 * logT + 6.88667922e-03 * T - + 1.60743932e-06 * T2 + 1.72398589e-10 * T3 + + 2.98401970e-15 * T4 + 5.63292162e+00; + } else { + // species 44: HOCN + species[44] = +5.89784885e+00 * logT + 3.16789393e-03 * T - + 5.59005320e-07 * T2 + 5.90810480e-11 * T3 - + 2.60847942e-15 * T4 - 6.18167825e+00; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 * logT + 1.27505342e-02 * T - + 5.23971180e-06 * T2 + 1.47144279e-09 * T3 - + 1.89380367e-13 * T4 + 1.07332972e+01; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 * logT + 3.02778626e-03 * T - + 5.38521730e-07 * T2 + 5.72221760e-11 * T3 - + 2.53598478e-15 * T4 - 1.03306599e+01; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + species[54] = +2.90370760e+00 * logT - 6.35296320e-04 * T + + 1.32367435e-07 * T2 + 2.56354353e-11 * T3 - + 1.36313387e-14 * T4 + 2.70828000e+00; + } else { + // species 54: F + species[54] = +2.65116610e+00 * logT - 1.40129710e-04 * T + + 2.59618215e-08 * T2 - 2.94984817e-12 * T3 + + 1.47570035e-16 * T4 + 4.07857430e+00; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + species[45] = +3.63096317e+00 * logT + 7.30282357e-03 * T - + 1.14025001e-06 * T2 - 2.20423766e-10 * T3 + + 9.05589380e-14 * T4 + 6.19457727e+00; + } else { + // species 45: HNCO + species[45] = +6.22395134e+00 * logT + 3.17864004e-03 * T - + 5.46893775e-07 * T2 + 5.69117210e-11 * T3 - + 2.48755489e-15 * T4 - 8.38224741e+00; + } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -5035,7 +5011,10 @@ 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 across T + // species 48: AR + species[48] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -5130,8 +5109,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - 5.60583760e-11 * T3; // species 30: N - species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[30] = 0.0; // species 31: NH species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - 4.14278680e-12 * T3; @@ -5348,44 +5326,58 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.55450876e-13 * T3; } - // 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; - } - - // 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; + // 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 44: HOCN - species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - - 4.17356708e-14 * T3; + // 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; } - // 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; + // 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 45: HNCO - species[45] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - - 3.98008782e-14 * T3; + // 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 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; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -5421,96 +5413,77 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 3.53223988e-14 * T3; } - // 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; + // 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 54: F - species[54] = -1.40129710e-04 + 1.03847286e-07 * T - 2.65486335e-11 * T2 + - 2.36112056e-15 * T3; + // 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; } - // 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; + // 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 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 44: HOCN + species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - + 4.17356708e-14 * T3; } - // 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; + // 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 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; + // species 43: HCNO + species[43] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - + 4.05757564e-14 * T3; } - // 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; + // 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 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; + // species 54: F + species[54] = -1.40129710e-04 + 1.03847286e-07 * T - 2.65486335e-11 * T2 + + 2.36112056e-15 * T3; + } + + // 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; } } @@ -5541,6 +5514,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + result += y[48] * (+2.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -5694,10 +5671,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0713928749910759; + result += y[30] * (+2.50000000e+00) * 0.0713928749910759; // species 31: NH result += y[31] * (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + @@ -6056,58 +6030,86 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0232077792476038; } - // 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; - } 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 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 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 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 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; } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -6163,123 +6165,28 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0212727923671973; } - // 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; - } 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 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 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 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; - } 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 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 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 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 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 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 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; - } 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 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 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 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 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 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 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 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 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 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 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; } else { // species 58: CHF3 result += y[58] * @@ -6303,6 +6210,66 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0199968779570337; } + // 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; + } 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 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; + } 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 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; + } 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 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; + } 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; + } + cpbs = result * 8.31446261815324e+07; } @@ -6332,6 +6299,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + result += y[48] * (+1.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -6485,10 +6456,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + result += y[30] * (+1.50000000e+00) * 0.0713928749910759; // species 31: NH result += y[31] * (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + @@ -6847,58 +6815,86 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0232077792476038; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - 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] * - (+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] * - (+2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + - 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * - 0.0232423009877978; + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + 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] * + (+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] * + (+2.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - + 3.66875370e-09 * T3 + 1.19863110e-12 * T4) * + 0.0322482827142312; } else { - // species 44: HOCN - 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 56: CH3F + 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] * + (+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] * + (+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=1478 kelvin - if (T < 1478) { - // species 45: HNCO - result += y[45] * - (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * - 0.0232423009877978; + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + 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] * + (+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] * + (+1.76138600e-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] * + (+1.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + + 5.81519320e-10 * T3 + 2.17042090e-13 * T4) * + 0.0208262163370573; } else { - // species 45: HNCO - 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 55: F2 + 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] * + (+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] * + (+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] * + (+3.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + + 3.63590850e-10 * T3 - 2.44724070e-14 * T4) * + 0.0208262163370573; } - // 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) * - 0.0250312891113892; - // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF @@ -6954,101 +6950,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0212727923671973; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - 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] * - (+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] * - (+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] * - (+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] * - (+1.76138600e-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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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 @@ -7094,6 +6995,66 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0199968779570337; } + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + 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] * + (+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=1382 kelvin + if (T < 1382) { + // species 43: HCNO + 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] * + (+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=1400 kelvin + if (T < 1400) { + // species 54: F + 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] * + (+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=1478 kelvin + if (T < 1478) { + // species 45: HNCO + 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] * + (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * + 0.0232423009877978; + } + cvbs = result * 8.31446261815324e+07; } @@ -7124,6 +7085,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + result += + y[48] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -7308,10 +7274,7 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; + y[30] * (+2.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * @@ -7741,64 +7704,99 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0232077792476038; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F 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; - } else { - // species 43: HCNO + 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; + // species 57: CH2F2 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; - } - - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN + 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; + // species 65: CF 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; + 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; } else { - // species 44: HOCN + // species 56: CH3F 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; - } - - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO + 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; + // species 57: CH2F2 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; - } else { - // species 45: HNCO + 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; + // species 65: CF 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; + 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; } - // 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; + // 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; + // 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; + // 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; + // 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; + } 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; + // 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; + // 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; + // 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; + } // species with midpoint at T=1250 kelvin if (T < 1250) { @@ -7865,117 +7863,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // 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; - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - // 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; - } - - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - } - // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 @@ -8029,6 +7916,74 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0199968779570337; } + // 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + } 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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -8061,6 +8016,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + result += + y[48] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -8245,10 +8205,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0237885672145967; // species 30: N 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; + y[30] * (+1.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * @@ -8678,65 +8635,100 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0232077792476038; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F 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 + 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[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 + 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[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; + 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 44: HOCN + // species 56: CH3F 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; + 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=1478 kelvin - if (T < 1478) { - // species 45: HNCO + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 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; + 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 45: HNCO + // species 55: F2 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; + 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 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 @@ -8802,117 +8794,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 @@ -8966,6 +8847,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0199968779570337; } + // 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=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=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=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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/chem-CH4-2step/mechanism.H b/Support/Mechanism/Models/chem-CH4-2step/mechanism.H index 564424d89..189f41e44 100644 --- a/Support/Mechanism/Models/chem-CH4-2step/mechanism.H +++ b/Support/Mechanism/Models/chem-CH4-2step/mechanism.H @@ -610,7 +610,6 @@ 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) { diff --git a/Support/Mechanism/Models/chem-H/mechanism.H b/Support/Mechanism/Models/chem-H/mechanism.H index e45c1e74e..84f8a6481 100644 --- a/Support/Mechanism/Models/chem-H/mechanism.H +++ b/Support/Mechanism/Models/chem-H/mechanism.H @@ -798,7 +798,6 @@ 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) { diff --git a/Support/Mechanism/Models/decane_3sp/mechanism.H b/Support/Mechanism/Models/decane_3sp/mechanism.H index e6158d245..4e0a19fd4 100644 --- a/Support/Mechanism/Models/decane_3sp/mechanism.H +++ b/Support/Mechanism/Models/decane_3sp/mechanism.H @@ -150,17 +150,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -3.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + - 2.49834877e-08 * T3 - 3.23548038e-12 * T4; - } else { - // species 0: NC10H22 - species[0] = +3.09882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + - 2.50963259e-09 * T3 - 1.45215772e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -177,26 +166,26 @@ cv_R(amrex::Real* species, const amrex::Real T) species[2] = +1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } -} - -// compute Cp/R at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -cp_R(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] = -2.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + + species[0] = -3.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + 2.49834877e-08 * T3 - 3.23548038e-12 * T4; } else { // species 0: NC10H22 - species[0] = +3.19882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + + species[0] = +3.09882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + 2.50963259e-09 * T3 - 1.45215772e-13 * T4; } +} + +// compute Cp/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cp_R(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) { @@ -214,6 +203,17 @@ cp_R(amrex::Real* species, const amrex::Real T) species[2] = +2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = -2.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + + 2.49834877e-08 * T3 - 3.23548038e-12 * T4; + } else { + // species 0: NC10H22 + species[0] = +3.19882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + + 2.50963259e-09 * T3 - 1.45215772e-13 * T4; + } } // compute the g/(RT) at the given temperature @@ -226,21 +226,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC10H22 - species[0] = -3.430218630000000e+04 * invT - 4.631018369000000e+01 + - 2.084169690000000e+00 * logT - 6.126750600000000e-02 * T + - 1.294692898333333e-05 * T2 - 2.081957308333334e-09 * T3 + - 1.617740190000000e-13 * T4; - } else { - // species 0: NC10H22 - species[0] = -4.663928400000000e+04 * invT + 1.724923449000000e+02 - - 3.198822390000000e+01 * logT - 2.386224610000000e-02 * T + - 2.704606516666666e-06 * T2 - 2.091360491666667e-10 * T3 + - 7.260788599999999e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -265,6 +250,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474600000000001e-08 * T2 - 8.414198333333333e-12 * T3 + 3.376675500000000e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = -3.430218630000000e+04 * invT - 4.631018369000000e+01 + + 2.084169690000000e+00 * logT - 6.126750600000000e-02 * T + + 1.294692898333333e-05 * T2 - 2.081957308333334e-09 * T3 + + 1.617740190000000e-13 * T4; + } else { + // species 0: NC10H22 + species[0] = -4.663928400000000e+04 * invT + 1.724923449000000e+02 - + 3.198822390000000e+01 * logT - 2.386224610000000e-02 * T + + 2.704606516666666e-06 * T2 - 2.091360491666667e-10 * T3 + + 7.260788599999999e-15 * T4; + } } // compute the a/(RT) at the given temperature @@ -277,21 +277,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC10H22 - species[0] = -3.43021863e+04 * invT - 4.73101837e+01 + - 2.08416969e+00 * logT - 6.12675060e-02 * T + - 1.29469290e-05 * T2 - 2.08195731e-09 * T3 + - 1.61774019e-13 * T4; - } else { - // species 0: NC10H22 - species[0] = -4.66392840e+04 * invT + 1.71492345e+02 - - 3.19882239e+01 * logT - 2.38622461e-02 * T + - 2.70460652e-06 * T2 - 2.09136049e-10 * T3 + - 7.26078860e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -316,6 +301,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460000e-08 * T2 - 8.41419833e-12 * T3 + 3.37667550e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = -3.43021863e+04 * invT - 4.73101837e+01 + + 2.08416969e+00 * logT - 6.12675060e-02 * T + + 1.29469290e-05 * T2 - 2.08195731e-09 * T3 + + 1.61774019e-13 * T4; + } else { + // species 0: NC10H22 + species[0] = -4.66392840e+04 * invT + 1.71492345e+02 - + 3.19882239e+01 * logT - 2.38622461e-02 * T + + 2.70460652e-06 * T2 - 2.09136049e-10 * T3 + + 7.26078860e-15 * T4; + } } // compute the e/(RT) at the given temperature @@ -327,19 +327,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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: NC10H22 - species[0] = -3.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + - 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - - 3.43021863e+04 * invT; - } else { - // species 0: NC10H22 - species[0] = +3.09882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + - 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - - 4.66392840e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -360,29 +347,29 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC10H22 - species[0] = -2.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + + species[0] = -3.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - 3.43021863e+04 * invT; } else { // species 0: NC10H22 - species[0] = +3.19882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + + species[0] = +3.09882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - 4.66392840e+04 * invT; } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -404,6 +391,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = -2.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + + 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - + 3.43021863e+04 * invT; + } else { + // species 0: NC10H22 + species[0] = +3.19882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + + 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - + 4.66392840e+04 * invT; + } } // compute the S/R at the given temperature (Eq 21) @@ -415,19 +415,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC10H22 - species[0] = -2.08416969e+00 * logT + 1.22535012e-01 * T - - 3.88407869e-05 * T2 + 8.32782923e-09 * T3 - - 8.08870095e-13 * T4 + 4.42260140e+01; - } else { - // species 0: NC10H22 - species[0] = +3.19882239e+01 * logT + 4.77244922e-02 * T - - 8.11381955e-06 * T2 + 8.36544197e-10 * T3 - - 3.63039430e-14 * T4 - 1.40504121e+02; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -448,6 +435,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238000e-07 * T2 + 3.36567933e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = -2.08416969e+00 * logT + 1.22535012e-01 * T - + 3.88407869e-05 * T2 + 8.32782923e-09 * T3 - + 8.08870095e-13 * T4 + 4.42260140e+01; + } else { + // species 0: NC10H22 + species[0] = +3.19882239e+01 * logT + 4.77244922e-02 * T - + 8.11381955e-06 * T2 + 8.36544197e-10 * T3 - + 3.63039430e-14 * T4 - 1.40504121e+02; + } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -456,18 +456,6 @@ 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) { @@ -485,6 +473,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[2] = +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 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; + } } // Returns the mean specific heat at CP (Eq. 33) @@ -514,21 +513,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - result += y[0] * - (-2.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + - 2.49834877e-08 * T3 - 3.23548038e-12 * T4) * - 0.0070280983371519; - } else { - // species 0: NC10H22 - result += y[0] * - (+3.19882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + - 2.50963259e-09 * T3 - 1.45215772e-13 * T4) * - 0.0070280983371519; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -554,6 +538,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + result += y[0] * + (-2.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + + 2.49834877e-08 * T3 - 3.23548038e-12 * T4) * + 0.0070280983371519; + } else { + // species 0: NC10H22 + result += y[0] * + (+3.19882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + + 2.50963259e-09 * T3 - 1.45215772e-13 * T4) * + 0.0070280983371519; + } + cpbs = result * 8.31446261815324e+07; } @@ -583,21 +582,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 - result += y[0] * - (-3.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + - 2.49834877e-08 * T3 - 3.23548038e-12 * T4) * - 0.0070280983371519; - } else { - // species 0: NC10H22 - result += y[0] * - (+3.09882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + - 2.50963259e-09 * T3 - 1.45215772e-13 * T4) * - 0.0070280983371519; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -623,6 +607,21 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + result += y[0] * + (-3.08416969e+00 + 1.22535012e-01 * T - 7.76815739e-05 * T2 + + 2.49834877e-08 * T3 - 3.23548038e-12 * T4) * + 0.0070280983371519; + } else { + // species 0: NC10H22 + result += y[0] * + (+3.09882239e+01 + 4.77244922e-02 * T - 1.62276391e-05 * T2 + + 2.50963259e-09 * T3 - 1.45215772e-13 * T4) * + 0.0070280983371519; + } + cvbs = result * 8.31446261815324e+07; } @@ -653,23 +652,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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: NC10H22 - result += - y[0] * - (-2.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + - 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - 3.43021863e+04 * invT) * - 0.0070280983371519; - } else { - // species 0: NC10H22 - result += - y[0] * - (+3.19882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + - 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - 4.66392840e+04 * invT) * - 0.0070280983371519; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -699,6 +681,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + result += + y[0] * + (-2.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + + 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - 3.43021863e+04 * invT) * + 0.0070280983371519; + } else { + // species 0: NC10H22 + result += + y[0] * + (+3.19882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + + 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - 4.66392840e+04 * invT) * + 0.0070280983371519; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -731,23 +730,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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: NC10H22 - result += - y[0] * - (-3.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + - 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - 3.43021863e+04 * invT) * - 0.0070280983371519; - } else { - // species 0: NC10H22 - result += - y[0] * - (+3.09882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + - 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - 4.66392840e+04 * invT) * - 0.0070280983371519; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -777,6 +759,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + result += + y[0] * + (-3.08416969e+00 + 6.12675060e-02 * T - 2.58938580e-05 * T2 + + 6.24587193e-09 * T3 - 6.47096076e-13 * T4 - 3.43021863e+04 * invT) * + 0.0070280983371519; + } else { + // species 0: NC10H22 + result += + y[0] * + (+3.09882239e+01 + 2.38622461e-02 * T - 5.40921303e-06 * T2 + + 6.27408147e-10 * T3 - 2.90431544e-14 * T4 - 4.66392840e+04 * invT) * + 0.0070280983371519; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/dodecane_lu/mechanism.H b/Support/Mechanism/Models/dodecane_lu/mechanism.H index 6e4ecc5ec..128bbfdaf 100644 --- a/Support/Mechanism/Models/dodecane_lu/mechanism.H +++ b/Support/Mechanism/Models/dodecane_lu/mechanism.H @@ -500,23 +500,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - // species 47: C12H24 - species[47] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - // species 47: C12H24 - species[47] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -738,45 +721,21 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4; - // species 34: C6H12 - species[34] = -2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + - 1.56967343e-08 * T3 - 2.21296175e-12 * T4; - // species 36: C7H14 - species[36] = -2.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + - 1.87862303e-08 * T3 - 2.65737983e-12 * T4; - // species 38: C8H16 - species[38] = -2.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + - 2.15158309e-08 * T3 - 3.02718683e-12 * T4; - // species 40: C9H18 - species[40] = -3.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + - 2.43971077e-08 * T3 - 3.42771547e-12 * T4; - // species 42: C10H20 - species[42] = -3.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + - 2.72736596e-08 * T3 - 3.82718373e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4; + // species 46: S3XC12H25 + species[46] = -2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4; } else { - // species 32: C5H10 - species[32] = +1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4; - // species 34: C6H12 - species[34] = +1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + - 1.40819768e-09 * T3 - 8.15124244e-14 * T4; - // species 36: C7H14 - species[36] = +2.00898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + - 1.63405780e-09 * T3 - 9.45598219e-14 * T4; - // species 38: C8H16 - species[38] = +2.33540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + - 1.85855053e-09 * T3 - 1.07522262e-13 * T4; - // species 40: C9H18 - species[40] = +2.66142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + - 2.08390452e-09 * T3 - 1.20539294e-13 * T4; - // species 42: C10H20 - species[42] = +2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + - 2.30917678e-09 * T3 - 1.33551477e-13 * T4; + // species 45: SXC12H25 + species[45] = +3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4; + // species 46: S3XC12H25 + species[46] = +3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4; } // species with midpoint at T=1390 kelvin @@ -826,49 +785,73 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.84762173e-09 * T3 - 1.64731748e-13 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4; - // species 46: S3XC12H25 - species[46] = -2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4; - } else { - // species 45: SXC12H25 - species[45] = +3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4; - // species 46: S3XC12H25 - species[46] = +3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4; - } -} - -// compute Cp/R at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -cp_R(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] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + species[0] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; // species 47: C12H24 - species[47] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + species[47] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; } else { // species 0: NC12H26 - species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; // species 47: C12H24 - species[47] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + species[47] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; } + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4; + // species 34: C6H12 + species[34] = -2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + 1.56967343e-08 * T3 - 2.21296175e-12 * T4; + // species 36: C7H14 + species[36] = -2.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + + 1.87862303e-08 * T3 - 2.65737983e-12 * T4; + // species 38: C8H16 + species[38] = -2.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + + 2.15158309e-08 * T3 - 3.02718683e-12 * T4; + // species 40: C9H18 + species[40] = -3.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + + 2.43971077e-08 * T3 - 3.42771547e-12 * T4; + // species 42: C10H20 + species[42] = -3.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + + 2.72736596e-08 * T3 - 3.82718373e-12 * T4; + } else { + // species 32: C5H10 + species[32] = +1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; + // species 34: C6H12 + species[34] = +1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + 1.40819768e-09 * T3 - 8.15124244e-14 * T4; + // species 36: C7H14 + species[36] = +2.00898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + + 1.63405780e-09 * T3 - 9.45598219e-14 * T4; + // species 38: C8H16 + species[38] = +2.33540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + + 1.85855053e-09 * T3 - 1.07522262e-13 * T4; + // species 40: C9H18 + species[40] = +2.66142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + + 2.08390452e-09 * T3 - 1.20539294e-13 * T4; + // species 42: C10H20 + species[42] = +2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; + } +} + +// compute Cp/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cp_R(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 1: H @@ -1090,45 +1073,21 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4; - // species 34: C6H12 - species[34] = -1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + - 1.56967343e-08 * T3 - 2.21296175e-12 * T4; - // species 36: C7H14 - species[36] = -1.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + - 1.87862303e-08 * T3 - 2.65737983e-12 * T4; - // species 38: C8H16 - species[38] = -1.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + - 2.15158309e-08 * T3 - 3.02718683e-12 * T4; - // species 40: C9H18 - species[40] = -2.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + - 2.43971077e-08 * T3 - 3.42771547e-12 * T4; - // species 42: C10H20 - species[42] = -2.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + - 2.72736596e-08 * T3 - 3.82718373e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4; + // species 46: S3XC12H25 + species[46] = -1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4; } else { - // species 32: C5H10 - species[32] = +1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4; - // species 34: C6H12 - species[34] = +1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + - 1.40819768e-09 * T3 - 8.15124244e-14 * T4; - // species 36: C7H14 - species[36] = +2.10898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + - 1.63405780e-09 * T3 - 9.45598219e-14 * T4; - // species 38: C8H16 - species[38] = +2.43540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + - 1.85855053e-09 * T3 - 1.07522262e-13 * T4; - // species 40: C9H18 - species[40] = +2.76142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + - 2.08390452e-09 * T3 - 1.20539294e-13 * T4; - // species 42: C10H20 - species[42] = +3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + - 2.30917678e-09 * T3 - 1.33551477e-13 * T4; + // species 45: SXC12H25 + species[45] = +3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4; + // species 46: S3XC12H25 + species[46] = +3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4; } // species with midpoint at T=1390 kelvin @@ -1178,58 +1137,74 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.84762173e-09 * T3 - 1.64731748e-13 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4; - // species 46: S3XC12H25 - species[46] = -1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4; - } else { - // species 45: SXC12H25 - species[45] = +3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4; - // species 46: S3XC12H25 - species[46] = +3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4; - } -} - -// compute the g/(RT) at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -gibbs(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; - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC12H26 - species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + - 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + - 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + - 2.018011150000000e-13 * T4; + species[0] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; // species 47: C12H24 - species[47] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + - 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + - 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + - 2.311990950000000e-13 * T4; + species[47] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; } else { // species 0: NC12H26 - species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - - 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + - 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + - 8.562207500000000e-15 * T4; + species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; // species 47: C12H24 - species[47] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - - 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + - 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + - 7.978124949999999e-15 * T4; - } + species[47] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4; + // species 34: C6H12 + species[34] = -1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + 1.56967343e-08 * T3 - 2.21296175e-12 * T4; + // species 36: C7H14 + species[36] = -1.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + + 1.87862303e-08 * T3 - 2.65737983e-12 * T4; + // species 38: C8H16 + species[38] = -1.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + + 2.15158309e-08 * T3 - 3.02718683e-12 * T4; + // species 40: C9H18 + species[40] = -2.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + + 2.43971077e-08 * T3 - 3.42771547e-12 * T4; + // species 42: C10H20 + species[42] = -2.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + + 2.72736596e-08 * T3 - 3.82718373e-12 * T4; + } else { + // species 32: C5H10 + species[32] = +1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; + // species 34: C6H12 + species[34] = +1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + 1.40819768e-09 * T3 - 8.15124244e-14 * T4; + // species 36: C7H14 + species[36] = +2.10898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + + 1.63405780e-09 * T3 - 9.45598219e-14 * T4; + // species 38: C8H16 + species[38] = +2.43540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + + 1.85855053e-09 * T3 - 1.07522262e-13 * T4; + // species 40: C9H18 + species[40] = +2.76142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + + 2.08390452e-09 * T3 - 1.20539294e-13 * T4; + // species 42: C10H20 + species[42] = +3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; + } +} + +// compute the g/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +gibbs(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; + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1596,69 +1571,29 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -4.465466660000000e+03 * invT - 3.333621381000000e+01 + - 1.062234810000000e+00 * logT - 2.871091470000000e-02 * T + - 6.241448166666667e-06 * T2 - 1.061374908333333e-09 * T3 + - 8.980489449999999e-14 * T4; - // species 34: C6H12 - species[34] = -7.343686170000000e+03 * invT - 3.666482115000000e+01 + - 1.352752050000000e+00 * logT - 3.493277130000000e-02 * T + - 7.656800366666667e-06 * T2 - 1.308061191666667e-09 * T3 + - 1.106480875000000e-13 * T4; - // species 36: C7H14 - species[36] = -1.021686010000000e+04 * invT - 4.018400869000000e+01 + - 1.677205490000000e+00 * logT - 4.123058005000000e-02 * T + - 9.108401800000000e-06 * T2 - 1.565519191666667e-09 * T3 + - 1.328689915000000e-13 * T4; - // species 38: C8H16 - species[38] = -1.310745590000000e+04 * invT - 4.308016725000000e+01 + - 1.892269150000000e+00 * logT - 4.730331785000000e-02 * T + - 1.045642535000000e-05 * T2 - 1.792985908333333e-09 * T3 + - 1.513593415000000e-13 * T4; - // species 40: C9H18 - species[40] = -1.598908470000000e+04 * invT - 4.628559543000000e+01 + - 2.161082630000000e+00 * logT - 5.347914850000000e-02 * T + - 1.184955406666667e-05 * T2 - 2.033092308333333e-09 * T3 + - 1.713857735000000e-13 * T4; - // species 42: C10H20 - species[42] = -1.887083650000000e+04 * invT - 4.948615518000000e+01 + - 2.429016880000000e+00 * logT - 5.965279900000000e-02 * T + - 1.324148375000000e-05 * T2 - 2.272804966666667e-09 * T3 + - 1.913591865000000e-13 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + + 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + + 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + + 1.237179660000000e-13 * T4; + // species 46: S3XC12H25 + species[46] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + + 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + + 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + + 1.237179660000000e-13 * T4; } else { - // species 32: C5H10 - species[32] = -1.008982050000000e+04 * invT + 6.695354750000000e+01 - - 1.458515390000000e+01 * logT - 1.120362355000000e-02 * T + - 1.272246708333333e-06 * T2 - 9.849080500000001e-11 * T3 + - 3.421925695000000e-15 * T4; - // species 34: C6H12 - species[34] = -1.420628600000000e+04 * invT + 8.621563800000001e+01 - - 1.783375290000000e+01 * logT - 1.336888290000000e-02 * T + - 1.516727955000000e-06 * T2 - 1.173498066666667e-10 * T3 + - 4.075621220000000e-15 * T4; - // species 36: C7H14 - species[36] = -1.832600650000000e+04 * invT + 1.055289147000000e+02 - - 2.108980390000000e+01 * logT - 1.553039390000000e-02 * T + - 1.760746550000000e-06 * T2 - 1.361714833333333e-10 * T3 + - 4.727991095000000e-15 * T4; - // species 38: C8H16 - species[38] = -2.244856740000000e+04 * invT + 1.248917285000000e+02 - - 2.435401250000000e+01 * logT - 1.768332310000000e-02 * T + - 2.003473133333334e-06 * T2 - 1.548792108333333e-10 * T3 + - 5.376113100000000e-15 * T4; - // species 40: C9H18 - species[40] = -2.657090610000000e+04 * invT + 1.442328406000000e+02 - - 2.761421760000000e+01 * logT - 1.984126435000000e-02 * T + - 2.246990766666667e-06 * T2 - 1.736587100000000e-10 * T3 + - 6.026964700000000e-15 * T4; - // species 42: C10H20 - species[42] = -3.069373070000000e+04 * invT + 1.635805623000000e+02 - - 3.087539030000000e+01 * logT - 2.199857630000000e-02 * T + - 2.490425500000000e-06 * T2 - 1.924313983333333e-10 * T3 + - 6.677573850000000e-15 * T4; + // species 45: SXC12H25 + species[45] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - + 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + + 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + + 8.105421000000000e-15 * T4; + // species 46: S3XC12H25 + species[46] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - + 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + + 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + + 8.105421000000000e-15 * T4; } // species with midpoint at T=1390 kelvin @@ -1736,29 +1671,94 @@ gibbs(amrex::Real* species, const amrex::Real T) 8.236587400000000e-15 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + - 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + - 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + - 1.237179660000000e-13 * T4; - // species 46: S3XC12H25 - species[46] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + - 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + - 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + - 1.237179660000000e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + + 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + + 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + + 2.018011150000000e-13 * T4; + // species 47: C12H24 + species[47] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + + 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + + 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + + 2.311990950000000e-13 * T4; } else { - // species 45: SXC12H25 - species[45] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - - 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + - 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + - 8.105421000000000e-15 * T4; - // species 46: S3XC12H25 - species[46] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - - 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + - 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + - 8.105421000000000e-15 * T4; + // species 0: NC12H26 + species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - + 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + + 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + + 8.562207500000000e-15 * T4; + // species 47: C12H24 + species[47] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - + 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + + 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + + 7.978124949999999e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -4.465466660000000e+03 * invT - 3.333621381000000e+01 + + 1.062234810000000e+00 * logT - 2.871091470000000e-02 * T + + 6.241448166666667e-06 * T2 - 1.061374908333333e-09 * T3 + + 8.980489449999999e-14 * T4; + // species 34: C6H12 + species[34] = -7.343686170000000e+03 * invT - 3.666482115000000e+01 + + 1.352752050000000e+00 * logT - 3.493277130000000e-02 * T + + 7.656800366666667e-06 * T2 - 1.308061191666667e-09 * T3 + + 1.106480875000000e-13 * T4; + // species 36: C7H14 + species[36] = -1.021686010000000e+04 * invT - 4.018400869000000e+01 + + 1.677205490000000e+00 * logT - 4.123058005000000e-02 * T + + 9.108401800000000e-06 * T2 - 1.565519191666667e-09 * T3 + + 1.328689915000000e-13 * T4; + // species 38: C8H16 + species[38] = -1.310745590000000e+04 * invT - 4.308016725000000e+01 + + 1.892269150000000e+00 * logT - 4.730331785000000e-02 * T + + 1.045642535000000e-05 * T2 - 1.792985908333333e-09 * T3 + + 1.513593415000000e-13 * T4; + // species 40: C9H18 + species[40] = -1.598908470000000e+04 * invT - 4.628559543000000e+01 + + 2.161082630000000e+00 * logT - 5.347914850000000e-02 * T + + 1.184955406666667e-05 * T2 - 2.033092308333333e-09 * T3 + + 1.713857735000000e-13 * T4; + // species 42: C10H20 + species[42] = -1.887083650000000e+04 * invT - 4.948615518000000e+01 + + 2.429016880000000e+00 * logT - 5.965279900000000e-02 * T + + 1.324148375000000e-05 * T2 - 2.272804966666667e-09 * T3 + + 1.913591865000000e-13 * T4; + } else { + // species 32: C5H10 + species[32] = -1.008982050000000e+04 * invT + 6.695354750000000e+01 - + 1.458515390000000e+01 * logT - 1.120362355000000e-02 * T + + 1.272246708333333e-06 * T2 - 9.849080500000001e-11 * T3 + + 3.421925695000000e-15 * T4; + // species 34: C6H12 + species[34] = -1.420628600000000e+04 * invT + 8.621563800000001e+01 - + 1.783375290000000e+01 * logT - 1.336888290000000e-02 * T + + 1.516727955000000e-06 * T2 - 1.173498066666667e-10 * T3 + + 4.075621220000000e-15 * T4; + // species 36: C7H14 + species[36] = -1.832600650000000e+04 * invT + 1.055289147000000e+02 - + 2.108980390000000e+01 * logT - 1.553039390000000e-02 * T + + 1.760746550000000e-06 * T2 - 1.361714833333333e-10 * T3 + + 4.727991095000000e-15 * T4; + // species 38: C8H16 + species[38] = -2.244856740000000e+04 * invT + 1.248917285000000e+02 - + 2.435401250000000e+01 * logT - 1.768332310000000e-02 * T + + 2.003473133333334e-06 * T2 - 1.548792108333333e-10 * T3 + + 5.376113100000000e-15 * T4; + // species 40: C9H18 + species[40] = -2.657090610000000e+04 * invT + 1.442328406000000e+02 - + 2.761421760000000e+01 * logT - 1.984126435000000e-02 * T + + 2.246990766666667e-06 * T2 - 1.736587100000000e-10 * T3 + + 6.026964700000000e-15 * T4; + // species 42: C10H20 + species[42] = -3.069373070000000e+04 * invT + 1.635805623000000e+02 - + 3.087539030000000e+01 * logT - 2.199857630000000e-02 * T + + 2.490425500000000e-06 * T2 - 1.924313983333333e-10 * T3 + + 6.677573850000000e-15 * T4; } } @@ -1772,31 +1772,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + - 2.62181594e+00 * logT - 7.36188555e-02 * T + - 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + - 2.01801115e-13 * T4; - // species 47: C12H24 - species[47] = -2.46345299e+04 * invT - 5.68793138e+01 + - 2.96342681e+00 * logT - 7.19961800e-02 * T + - 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + - 2.31199095e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - - 3.85095037e+01 * logT - 2.81775024e-02 * T + - 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + - 8.56220750e-15 * T4; - // species 47: C12H24 - species[47] = -3.89405962e+04 * invT + 2.01292874e+02 - - 3.74002111e+01 * logT - 2.63115377e-02 * T + - 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + - 7.97812495e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2162,69 +2137,29 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -4.46546666e+03 * invT - 3.43362138e+01 + - 1.06223481e+00 * logT - 2.87109147e-02 * T + - 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + - 8.98048945e-14 * T4; - // species 34: C6H12 - species[34] = -7.34368617e+03 * invT - 3.76648212e+01 + - 1.35275205e+00 * logT - 3.49327713e-02 * T + - 7.65680037e-06 * T2 - 1.30806119e-09 * T3 + - 1.10648088e-13 * T4; - // species 36: C7H14 - species[36] = -1.02168601e+04 * invT - 4.11840087e+01 + - 1.67720549e+00 * logT - 4.12305800e-02 * T + - 9.10840180e-06 * T2 - 1.56551919e-09 * T3 + - 1.32868991e-13 * T4; - // species 38: C8H16 - species[38] = -1.31074559e+04 * invT - 4.40801672e+01 + - 1.89226915e+00 * logT - 4.73033178e-02 * T + - 1.04564254e-05 * T2 - 1.79298591e-09 * T3 + - 1.51359342e-13 * T4; - // species 40: C9H18 - species[40] = -1.59890847e+04 * invT - 4.72855954e+01 + - 2.16108263e+00 * logT - 5.34791485e-02 * T + - 1.18495541e-05 * T2 - 2.03309231e-09 * T3 + - 1.71385773e-13 * T4; - // species 42: C10H20 - species[42] = -1.88708365e+04 * invT - 5.04861552e+01 + - 2.42901688e+00 * logT - 5.96527990e-02 * T + - 1.32414838e-05 * T2 - 2.27280497e-09 * T3 + - 1.91359186e-13 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -1.67660539e+04 * invT - 5.07200604e+01 + + 1.36787089e+00 * logT - 6.86776740e-02 * T + + 1.37346026e-05 * T2 - 1.97017968e-09 * T3 + + 1.23717966e-13 * T4; + // species 46: S3XC12H25 + species[46] = -1.67660539e+04 * invT - 5.07200604e+01 + + 1.36787089e+00 * logT - 6.86776740e-02 * T + + 1.37346026e-05 * T2 - 1.97017968e-09 * T3 + + 1.23717966e-13 * T4; } else { - // species 32: C5H10 - species[32] = -1.00898205e+04 * invT + 6.59535475e+01 - - 1.45851539e+01 * logT - 1.12036235e-02 * T + - 1.27224671e-06 * T2 - 9.84908050e-11 * T3 + - 3.42192569e-15 * T4; - // species 34: C6H12 - species[34] = -1.42062860e+04 * invT + 8.52156380e+01 - - 1.78337529e+01 * logT - 1.33688829e-02 * T + - 1.51672796e-06 * T2 - 1.17349807e-10 * T3 + - 4.07562122e-15 * T4; - // species 36: C7H14 - species[36] = -1.83260065e+04 * invT + 1.04528915e+02 - - 2.10898039e+01 * logT - 1.55303939e-02 * T + - 1.76074655e-06 * T2 - 1.36171483e-10 * T3 + - 4.72799110e-15 * T4; - // species 38: C8H16 - species[38] = -2.24485674e+04 * invT + 1.23891728e+02 - - 2.43540125e+01 * logT - 1.76833231e-02 * T + - 2.00347313e-06 * T2 - 1.54879211e-10 * T3 + - 5.37611310e-15 * T4; - // species 40: C9H18 - species[40] = -2.65709061e+04 * invT + 1.43232841e+02 - - 2.76142176e+01 * logT - 1.98412643e-02 * T + - 2.24699077e-06 * T2 - 1.73658710e-10 * T3 + - 6.02696470e-15 * T4; - // species 42: C10H20 - species[42] = -3.06937307e+04 * invT + 1.62580562e+02 - - 3.08753903e+01 * logT - 2.19985763e-02 * T + - 2.49042550e-06 * T2 - 1.92431398e-10 * T3 + - 6.67757385e-15 * T4; + // species 45: SXC12H25 + species[45] = -3.12144988e+04 * invT + 2.02774760e+02 - + 3.79688268e+01 * logT - 2.69359732e-02 * T + + 3.03618772e-06 * T2 - 2.33978752e-10 * T3 + + 8.10542100e-15 * T4; + // species 46: S3XC12H25 + species[46] = -3.12144988e+04 * invT + 2.02774760e+02 - + 3.79688268e+01 * logT - 2.69359732e-02 * T + + 3.03618772e-06 * T2 - 2.33978752e-10 * T3 + + 8.10542100e-15 * T4; } // species with midpoint at T=1390 kelvin @@ -2302,29 +2237,94 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.23658740e-15 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -1.67660539e+04 * invT - 5.07200604e+01 + - 1.36787089e+00 * logT - 6.86776740e-02 * T + - 1.37346026e-05 * T2 - 1.97017968e-09 * T3 + - 1.23717966e-13 * T4; - // species 46: S3XC12H25 - species[46] = -1.67660539e+04 * invT - 5.07200604e+01 + - 1.36787089e+00 * logT - 6.86776740e-02 * T + - 1.37346026e-05 * T2 - 1.97017968e-09 * T3 + - 1.23717966e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + + 2.62181594e+00 * logT - 7.36188555e-02 * T + + 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + + 2.01801115e-13 * T4; + // species 47: C12H24 + species[47] = -2.46345299e+04 * invT - 5.68793138e+01 + + 2.96342681e+00 * logT - 7.19961800e-02 * T + + 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + + 2.31199095e-13 * T4; } else { - // species 45: SXC12H25 - species[45] = -3.12144988e+04 * invT + 2.02774760e+02 - - 3.79688268e+01 * logT - 2.69359732e-02 * T + - 3.03618772e-06 * T2 - 2.33978752e-10 * T3 + - 8.10542100e-15 * T4; - // species 46: S3XC12H25 - species[46] = -3.12144988e+04 * invT + 2.02774760e+02 - - 3.79688268e+01 * logT - 2.69359732e-02 * T + - 3.03618772e-06 * T2 - 2.33978752e-10 * T3 + - 8.10542100e-15 * T4; + // species 0: NC12H26 + species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - + 3.85095037e+01 * logT - 2.81775024e-02 * T + + 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + + 8.56220750e-15 * T4; + // species 47: C12H24 + species[47] = -3.89405962e+04 * invT + 2.01292874e+02 - + 3.74002111e+01 * logT - 2.63115377e-02 * T + + 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + + 7.97812495e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -4.46546666e+03 * invT - 3.43362138e+01 + + 1.06223481e+00 * logT - 2.87109147e-02 * T + + 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + + 8.98048945e-14 * T4; + // species 34: C6H12 + species[34] = -7.34368617e+03 * invT - 3.76648212e+01 + + 1.35275205e+00 * logT - 3.49327713e-02 * T + + 7.65680037e-06 * T2 - 1.30806119e-09 * T3 + + 1.10648088e-13 * T4; + // species 36: C7H14 + species[36] = -1.02168601e+04 * invT - 4.11840087e+01 + + 1.67720549e+00 * logT - 4.12305800e-02 * T + + 9.10840180e-06 * T2 - 1.56551919e-09 * T3 + + 1.32868991e-13 * T4; + // species 38: C8H16 + species[38] = -1.31074559e+04 * invT - 4.40801672e+01 + + 1.89226915e+00 * logT - 4.73033178e-02 * T + + 1.04564254e-05 * T2 - 1.79298591e-09 * T3 + + 1.51359342e-13 * T4; + // species 40: C9H18 + species[40] = -1.59890847e+04 * invT - 4.72855954e+01 + + 2.16108263e+00 * logT - 5.34791485e-02 * T + + 1.18495541e-05 * T2 - 2.03309231e-09 * T3 + + 1.71385773e-13 * T4; + // species 42: C10H20 + species[42] = -1.88708365e+04 * invT - 5.04861552e+01 + + 2.42901688e+00 * logT - 5.96527990e-02 * T + + 1.32414838e-05 * T2 - 2.27280497e-09 * T3 + + 1.91359186e-13 * T4; + } else { + // species 32: C5H10 + species[32] = -1.00898205e+04 * invT + 6.59535475e+01 - + 1.45851539e+01 * logT - 1.12036235e-02 * T + + 1.27224671e-06 * T2 - 9.84908050e-11 * T3 + + 3.42192569e-15 * T4; + // species 34: C6H12 + species[34] = -1.42062860e+04 * invT + 8.52156380e+01 - + 1.78337529e+01 * logT - 1.33688829e-02 * T + + 1.51672796e-06 * T2 - 1.17349807e-10 * T3 + + 4.07562122e-15 * T4; + // species 36: C7H14 + species[36] = -1.83260065e+04 * invT + 1.04528915e+02 - + 2.10898039e+01 * logT - 1.55303939e-02 * T + + 1.76074655e-06 * T2 - 1.36171483e-10 * T3 + + 4.72799110e-15 * T4; + // species 38: C8H16 + species[38] = -2.24485674e+04 * invT + 1.23891728e+02 - + 2.43540125e+01 * logT - 1.76833231e-02 * T + + 2.00347313e-06 * T2 - 1.54879211e-10 * T3 + + 5.37611310e-15 * T4; + // species 40: C9H18 + species[40] = -2.65709061e+04 * invT + 1.43232841e+02 - + 2.76142176e+01 * logT - 1.98412643e-02 * T + + 2.24699077e-06 * T2 - 1.73658710e-10 * T3 + + 6.02696470e-15 * T4; + // species 42: C10H20 + species[42] = -3.06937307e+04 * invT + 1.62580562e+02 - + 3.08753903e+01 * logT - 2.19985763e-02 * T + + 2.49042550e-06 * T2 - 1.92431398e-10 * T3 + + 6.67757385e-15 * T4; } } @@ -2337,27 +2337,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 - species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - // species 47: C12H24 - species[47] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - - 2.46345299e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - // species 47: C12H24 - species[47] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - - 3.89405962e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2651,57 +2630,25 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - - 4.46546666e+03 * invT; - // species 34: C6H12 - species[34] = -2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + - 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - - 7.34368617e+03 * invT; - // species 36: C7H14 - species[36] = -2.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + - 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - - 1.02168601e+04 * invT; - // species 38: C8H16 - species[38] = -2.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + - 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - - 1.31074559e+04 * invT; - // species 40: C9H18 - species[40] = -3.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + - 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - - 1.59890847e+04 * invT; - // species 42: C10H20 - species[42] = -3.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + - 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - - 1.88708365e+04 * invT; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; + // species 46: S3XC12H25 + species[46] = -2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; } else { - // species 32: C5H10 - species[32] = +1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - - 1.00898205e+04 * invT; - // species 34: C6H12 - species[34] = +1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + - 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - - 1.42062860e+04 * invT; - // species 36: C7H14 - species[36] = +2.00898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + - 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - - 1.83260065e+04 * invT; - // species 38: C8H16 - species[38] = +2.33540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + - 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - - 2.24485674e+04 * invT; - // species 40: C9H18 - species[40] = +2.66142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + - 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - - 2.65709061e+04 * invT; - // species 42: C10H20 - species[42] = +2.98753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + - 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - - 3.06937307e+04 * invT; + // species 45: SXC12H25 + species[45] = +3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; + // species 46: S3XC12H25 + species[46] = +3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; } // species with midpoint at T=1390 kelvin @@ -2765,58 +2712,90 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.98194375e+04 * invT; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; - // species 46: S3XC12H25 - species[46] = -2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; - } else { - // species 45: SXC12H25 - species[45] = +3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; - // species 46: S3XC12H25 - species[46] = +3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; - } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; - // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC12H26 - species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT; // species 47: C12H24 - species[47] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + species[47] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - 2.46345299e+04 * invT; } else { // species 0: NC12H26 - species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT; // species 47: C12H24 - species[47] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + species[47] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - 3.89405962e+04 * invT; } + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - + 4.46546666e+03 * invT; + // species 34: C6H12 + species[34] = -2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - + 7.34368617e+03 * invT; + // species 36: C7H14 + species[36] = -2.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + + 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - + 1.02168601e+04 * invT; + // species 38: C8H16 + species[38] = -2.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + + 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - + 1.31074559e+04 * invT; + // species 40: C9H18 + species[40] = -3.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + + 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - + 1.59890847e+04 * invT; + // species 42: C10H20 + species[42] = -3.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + + 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - + 1.88708365e+04 * invT; + } else { + // species 32: C5H10 + species[32] = +1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - + 1.00898205e+04 * invT; + // species 34: C6H12 + species[34] = +1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - + 1.42062860e+04 * invT; + // species 36: C7H14 + species[36] = +2.00898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + + 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - + 1.83260065e+04 * invT; + // species 38: C8H16 + species[38] = +2.33540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + + 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - + 2.24485674e+04 * invT; + // species 40: C9H18 + species[40] = +2.66142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + + 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - + 2.65709061e+04 * invT; + // species 42: C10H20 + species[42] = +2.98753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + + 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - + 3.06937307e+04 * invT; + } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -3110,57 +3089,25 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - - 4.46546666e+03 * invT; - // species 34: C6H12 - species[34] = -1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + - 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - - 7.34368617e+03 * invT; - // species 36: C7H14 - species[36] = -1.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + - 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - - 1.02168601e+04 * invT; - // species 38: C8H16 - species[38] = -1.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + - 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - - 1.31074559e+04 * invT; - // species 40: C9H18 - species[40] = -2.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + - 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - - 1.59890847e+04 * invT; - // species 42: C10H20 - species[42] = -2.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + - 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - - 1.88708365e+04 * invT; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; + // species 46: S3XC12H25 + species[46] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; } else { - // species 32: C5H10 - species[32] = +1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - - 1.00898205e+04 * invT; - // species 34: C6H12 - species[34] = +1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + - 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - - 1.42062860e+04 * invT; - // species 36: C7H14 - species[36] = +2.10898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + - 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - - 1.83260065e+04 * invT; - // species 38: C8H16 - species[38] = +2.43540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + - 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - - 2.24485674e+04 * invT; - // species 40: C9H18 - species[40] = +2.76142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + - 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - - 2.65709061e+04 * invT; - // species 42: C10H20 - species[42] = +3.08753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + - 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - - 3.06937307e+04 * invT; + // species 45: SXC12H25 + species[45] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; + // species 46: S3XC12H25 + species[46] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; } // species with midpoint at T=1390 kelvin @@ -3224,25 +3171,78 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.98194375e+04 * invT; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; - // species 46: S3XC12H25 - species[46] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + // species 47: C12H24 + species[47] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - + 2.46345299e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + // species 47: C12H24 + species[47] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - + 3.89405962e+04 * invT; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - + 4.46546666e+03 * invT; + // species 34: C6H12 + species[34] = -1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - + 7.34368617e+03 * invT; + // species 36: C7H14 + species[36] = -1.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + + 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - + 1.02168601e+04 * invT; + // species 38: C8H16 + species[38] = -1.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + + 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - + 1.31074559e+04 * invT; + // species 40: C9H18 + species[40] = -2.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + + 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - + 1.59890847e+04 * invT; + // species 42: C10H20 + species[42] = -2.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + + 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - + 1.88708365e+04 * invT; } else { - // species 45: SXC12H25 - species[45] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; - // species 46: S3XC12H25 - species[46] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; + // species 32: C5H10 + species[32] = +1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - + 1.00898205e+04 * invT; + // species 34: C6H12 + species[34] = +1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - + 1.42062860e+04 * invT; + // species 36: C7H14 + species[36] = +2.10898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + + 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - + 1.83260065e+04 * invT; + // species 38: C8H16 + species[38] = +2.43540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + + 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - + 2.24485674e+04 * invT; + // species 40: C9H18 + species[40] = +2.76142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + + 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - + 2.65709061e+04 * invT; + // species 42: C10H20 + species[42] = +3.08753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + + 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - + 3.06937307e+04 * invT; } } @@ -3255,27 +3255,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - - 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - - 1.00900558e-12 * T4 + 5.00994626e+01; - // species 47: C12H24 - species[47] = -2.96342681e+00 * logT + 1.43992360e-01 * T - - 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - - 1.15599547e-12 * T4 + 5.29158870e+01; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - - 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - - 4.28110375e-14 * T4 - 1.72670922e+02; - // species 47: C12H24 - species[47] = +3.74002111e+01 * logT + 5.26230753e-02 * T - - 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - - 3.98906247e-14 * T4 - 1.64892663e+02; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -3569,57 +3548,25 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.68833775e-15 * T4 + 5.98052800e+00; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = -1.06223481e+00 * logT + 5.74218294e-02 * T - - 1.87243445e-05 * T2 + 4.24549963e-09 * T3 - - 4.49024472e-13 * T4 + 3.22739790e+01; - // species 34: C6H12 - species[34] = -1.35275205e+00 * logT + 6.98655426e-02 * T - - 2.29704011e-05 * T2 + 5.23224477e-09 * T3 - - 5.53240438e-13 * T4 + 3.53120691e+01; - // species 36: C7H14 - species[36] = -1.67720549e+00 * logT + 8.24611601e-02 * T - - 2.73252054e-05 * T2 + 6.26207677e-09 * T3 - - 6.64344957e-13 * T4 + 3.85068032e+01; - // species 38: C8H16 - species[38] = -1.89226915e+00 * logT + 9.46066357e-02 * T - - 3.13692761e-05 * T2 + 7.17194363e-09 * T3 - - 7.56796708e-13 * T4 + 4.11878981e+01; - // species 40: C9H18 - species[40] = -2.16108263e+00 * logT + 1.06958297e-01 * T - - 3.55486622e-05 * T2 + 8.13236923e-09 * T3 - - 8.56928867e-13 * T4 + 4.41245128e+01; - // species 42: C10H20 - species[42] = -2.42901688e+00 * logT + 1.19305598e-01 * T - - 3.97244513e-05 * T2 + 9.09121987e-09 * T3 - - 9.56795932e-13 * T4 + 4.70571383e+01; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + species[45] = -1.36787089e+00 * logT + 1.37355348e-01 * T - + 4.12038079e-05 * T2 + 7.88071873e-09 * T3 - + 6.18589830e-13 * T4 + 4.83521895e+01; + // species 46: S3XC12H25 + species[46] = -1.36787089e+00 * logT + 1.37355348e-01 * T - + 4.12038079e-05 * T2 + 7.88071873e-09 * T3 - + 6.18589830e-13 * T4 + 4.83521895e+01; } else { - // species 32: C5H10 - species[32] = +1.45851539e+01 * logT + 2.24072471e-02 * T - - 3.81674012e-06 * T2 + 3.93963220e-10 * T3 - - 1.71096285e-14 * T4 - 5.23683936e+01; - // species 34: C6H12 - species[34] = +1.78337529e+01 * logT + 2.67377658e-02 * T - - 4.55018387e-06 * T2 + 4.69399227e-10 * T3 - - 2.03781061e-14 * T4 - 6.83818851e+01; - // species 36: C7H14 - species[36] = +2.10898039e+01 * logT + 3.10607878e-02 * T - - 5.28223965e-06 * T2 + 5.44685933e-10 * T3 - - 2.36399555e-14 * T4 - 8.44391108e+01; - // species 38: C8H16 - species[38] = +2.43540125e+01 * logT + 3.53666462e-02 * T - - 6.01041940e-06 * T2 + 6.19516843e-10 * T3 - - 2.68805655e-14 * T4 - 1.00537716e+02; - // species 40: C9H18 - species[40] = +2.76142176e+01 * logT + 3.96825287e-02 * T - - 6.74097230e-06 * T2 + 6.94634840e-10 * T3 - - 3.01348235e-14 * T4 - 1.16618623e+02; - // species 42: C10H20 - species[42] = +3.08753903e+01 * logT + 4.39971526e-02 * T - - 7.47127650e-06 * T2 + 7.69725593e-10 * T3 - - 3.33878693e-14 * T4 - 1.32705172e+02; + // species 45: SXC12H25 + species[45] = +3.79688268e+01 * logT + 5.38719464e-02 * T - + 9.10856315e-06 * T2 + 9.35915010e-10 * T3 - + 4.05271050e-14 * T4 - 1.65805933e+02; + // species 46: S3XC12H25 + species[46] = +3.79688268e+01 * logT + 5.38719464e-02 * T - + 9.10856315e-06 * T2 + 9.35915010e-10 * T3 - + 4.05271050e-14 * T4 - 1.65805933e+02; } // species with midpoint at T=1390 kelvin @@ -3683,25 +3630,78 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.11829370e-14 * T4 - 1.66882734e+02; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = -1.36787089e+00 * logT + 1.37355348e-01 * T - - 4.12038079e-05 * T2 + 7.88071873e-09 * T3 - - 6.18589830e-13 * T4 + 4.83521895e+01; - // species 46: S3XC12H25 - species[46] = -1.36787089e+00 * logT + 1.37355348e-01 * T - - 4.12038079e-05 * T2 + 7.88071873e-09 * T3 - - 6.18589830e-13 * T4 + 4.83521895e+01; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - + 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - + 1.00900558e-12 * T4 + 5.00994626e+01; + // species 47: C12H24 + species[47] = -2.96342681e+00 * logT + 1.43992360e-01 * T - + 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - + 1.15599547e-12 * T4 + 5.29158870e+01; } else { - // species 45: SXC12H25 - species[45] = +3.79688268e+01 * logT + 5.38719464e-02 * T - - 9.10856315e-06 * T2 + 9.35915010e-10 * T3 - - 4.05271050e-14 * T4 - 1.65805933e+02; - // species 46: S3XC12H25 - species[46] = +3.79688268e+01 * logT + 5.38719464e-02 * T - - 9.10856315e-06 * T2 + 9.35915010e-10 * T3 - - 4.05271050e-14 * T4 - 1.65805933e+02; + // species 0: NC12H26 + species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - + 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - + 4.28110375e-14 * T4 - 1.72670922e+02; + // species 47: C12H24 + species[47] = +3.74002111e+01 * logT + 5.26230753e-02 * T - + 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - + 3.98906247e-14 * T4 - 1.64892663e+02; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + species[32] = -1.06223481e+00 * logT + 5.74218294e-02 * T - + 1.87243445e-05 * T2 + 4.24549963e-09 * T3 - + 4.49024472e-13 * T4 + 3.22739790e+01; + // species 34: C6H12 + species[34] = -1.35275205e+00 * logT + 6.98655426e-02 * T - + 2.29704011e-05 * T2 + 5.23224477e-09 * T3 - + 5.53240438e-13 * T4 + 3.53120691e+01; + // species 36: C7H14 + species[36] = -1.67720549e+00 * logT + 8.24611601e-02 * T - + 2.73252054e-05 * T2 + 6.26207677e-09 * T3 - + 6.64344957e-13 * T4 + 3.85068032e+01; + // species 38: C8H16 + species[38] = -1.89226915e+00 * logT + 9.46066357e-02 * T - + 3.13692761e-05 * T2 + 7.17194363e-09 * T3 - + 7.56796708e-13 * T4 + 4.11878981e+01; + // species 40: C9H18 + species[40] = -2.16108263e+00 * logT + 1.06958297e-01 * T - + 3.55486622e-05 * T2 + 8.13236923e-09 * T3 - + 8.56928867e-13 * T4 + 4.41245128e+01; + // species 42: C10H20 + species[42] = -2.42901688e+00 * logT + 1.19305598e-01 * T - + 3.97244513e-05 * T2 + 9.09121987e-09 * T3 - + 9.56795932e-13 * T4 + 4.70571383e+01; + } else { + // species 32: C5H10 + species[32] = +1.45851539e+01 * logT + 2.24072471e-02 * T - + 3.81674012e-06 * T2 + 3.93963220e-10 * T3 - + 1.71096285e-14 * T4 - 5.23683936e+01; + // species 34: C6H12 + species[34] = +1.78337529e+01 * logT + 2.67377658e-02 * T - + 4.55018387e-06 * T2 + 4.69399227e-10 * T3 - + 2.03781061e-14 * T4 - 6.83818851e+01; + // species 36: C7H14 + species[36] = +2.10898039e+01 * logT + 3.10607878e-02 * T - + 5.28223965e-06 * T2 + 5.44685933e-10 * T3 - + 2.36399555e-14 * T4 - 8.44391108e+01; + // species 38: C8H16 + species[38] = +2.43540125e+01 * logT + 3.53666462e-02 * T - + 6.01041940e-06 * T2 + 6.19516843e-10 * T3 - + 2.68805655e-14 * T4 - 1.00537716e+02; + // species 40: C9H18 + species[40] = +2.76142176e+01 * logT + 3.96825287e-02 * T - + 6.74097230e-06 * T2 + 6.94634840e-10 * T3 - + 3.01348235e-14 * T4 - 1.16618623e+02; + // species 42: C10H20 + species[42] = +3.08753903e+01 * logT + 4.39971526e-02 * T - + 7.47127650e-06 * T2 + 7.69725593e-10 * T3 - + 3.33878693e-14 * T4 - 1.32705172e+02; } } @@ -3711,24 +3711,6 @@ 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 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; - } // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3948,48 +3930,24 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 8.14360000e-13 * T3; // species 52: N2 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 - 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; + 2.70134040e-14 * T3; + } + + // 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 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; + // 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; } // species with midpoint at T=1390 kelvin @@ -4039,21 +3997,62 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 6.58926992e-13 * T3; } - // 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; + // 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 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; + // 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; + } + + // 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; } } @@ -4084,31 +4083,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - 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 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; - } 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 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 with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -4474,69 +4448,29 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } - // 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 with midpoint at T=1390 kelvin @@ -4614,29 +4548,94 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0059055583114828; } - // 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 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 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 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; + } 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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; } cpbs = result * 8.31446261815324e+07; @@ -4668,31 +4667,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 - 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] * - (-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] * - (+3.75095037e+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] * - (+3.64002111e+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 @@ -5058,69 +5032,29 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - 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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-3.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + - 2.72736596e-08 * T3 - 3.82718373e-12 * T4) * - 0.0071291081485706; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + 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] * + (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * + 0.0059055583114828; } else { - // species 32: C5H10 - 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] * - (+1.68337529e+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] * - (+2.00898039e+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] * - (+2.33540125e+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] * - (+2.66142176e+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] * - (+2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + - 2.30917678e-09 * T3 - 1.33551477e-13 * T4) * - 0.0071291081485706; + // species 45: SXC12H25 + 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] * + (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * + 0.0059055583114828; } // species with midpoint at T=1390 kelvin @@ -5198,29 +5132,94 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0059055583114828; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - 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] * - (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * - 0.0059055583114828; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + 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] * + (-3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4) * + 0.0059409234571422; } else { - // species 45: SXC12H25 - 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] * - (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * - 0.0059055583114828; + // species 0: NC12H26 + 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] * + (+3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * + 0.0059409234571422; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + 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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (+1.35851539e+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] * + (+1.68337529e+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] * + (+2.00898039e+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] * + (+2.33540125e+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] * + (+2.66142176e+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] * + (+2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + + 2.30917678e-09 * T3 - 1.33551477e-13 * T4) * + 0.0071291081485706; } cvbs = result * 8.31446261815324e+07; @@ -5253,35 +5252,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // 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; - } 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; - // 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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -5719,81 +5689,33 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // 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; - // 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; - // 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; - // species 40: C9H18 + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 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; - // species 42: C10H20 + 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; + // species 46: S3XC12H25 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; + 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; } 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; - // 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; - // 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; - // 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; - // species 40: C9H18 + // species 45: SXC12H25 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; - // species 42: C10H20 + 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; + // species 46: S3XC12H25 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; + 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; } // species with midpoint at T=1390 kelvin @@ -5885,33 +5807,110 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0059055583114828; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 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; - // species 46: S3XC12H25 + 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; + // species 47: C12H24 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; + 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; } else { - // species 45: SXC12H25 + // species 0: NC12H26 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; - // species 46: S3XC12H25 + 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; + // 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; + } + + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + } 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; + // 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; + // 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; + // 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; + // species 40: C9H18 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; + 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; + // 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -5946,35 +5945,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * - (-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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -6412,81 +6382,33 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 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 + 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[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; + 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 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 + // species 45: SXC12H25 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 + 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[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; + 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; } // species with midpoint at T=1390 kelvin @@ -6578,33 +6500,110 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0059055583114828; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 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 + 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[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; + 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 45: SXC12H25 + // species 0: NC12H26 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 + 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[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; + 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; + } + + // 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H b/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H index 3ff373102..576828d29 100644 --- a/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H +++ b/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H @@ -374,23 +374,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - // species 31: C12H24 - species[31] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - // species 31: C12H24 - species[31] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -552,6 +535,34 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4; + } else { + // species 29: PXC9H19 + species[29] = +2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; + // species 31: C12H24 + species[31] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; + } else { + // species 0: NC12H26 + species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; + // species 31: C12H24 + species[31] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -592,17 +603,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[30] = +2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4; - } else { - // species 29: PXC9H19 - species[29] = +2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4; - } } // compute Cp/R at the given temperature @@ -613,23 +613,6 @@ cp_R(amrex::Real* species, const amrex::Real 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] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - // species 31: C12H24 - species[31] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - // species 31: C12H24 - species[31] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -791,6 +774,34 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; + // species 31: C12H24 + species[31] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; + // species 31: C12H24 + species[31] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -831,17 +842,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[30] = +3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4; - } } // compute the g/(RT) at the given temperature @@ -854,31 +854,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + - 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + - 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + - 2.018011150000000e-13 * T4; - // species 31: C12H24 - species[31] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + - 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + - 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + - 2.311990950000000e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - - 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + - 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + - 8.562207500000000e-15 * T4; - // species 31: C12H24 - species[31] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - - 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + - 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + - 7.978124949999999e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -1144,6 +1119,46 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -6.808185120000000e+03 * invT - 4.339577212000000e+01 + + 1.043872920000000e+00 * logT - 5.280864150000000e-02 * T + + 1.113666618333333e-05 * T2 - 1.787384716666667e-09 * T3 + + 1.387021375000000e-13 * T4; + } else { + // species 29: PXC9H19 + species[29] = -1.745160300000000e+04 * invT + 1.451476484000000e+02 - + 2.830975140000000e+01 * logT - 2.063286720000000e-02 * T + + 2.339721483333333e-06 * T2 - 1.809790591666667e-10 * T3 + + 6.284615349999999e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + + 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + + 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + + 2.018011150000000e-13 * T4; + // species 31: C12H24 + species[31] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + + 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + + 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + + 2.311990950000000e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - + 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + + 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + + 8.562207500000000e-15 * T4; + // species 31: C12H24 + species[31] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - + 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + + 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + + 7.978124949999999e-15 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -1208,21 +1223,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.490425500000000e-06 * T2 - 1.924313983333333e-10 * T3 + 6.677573850000000e-15 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -6.808185120000000e+03 * invT - 4.339577212000000e+01 + - 1.043872920000000e+00 * logT - 5.280864150000000e-02 * T + - 1.113666618333333e-05 * T2 - 1.787384716666667e-09 * T3 + - 1.387021375000000e-13 * T4; - } else { - // species 29: PXC9H19 - species[29] = -1.745160300000000e+04 * invT + 1.451476484000000e+02 - - 2.830975140000000e+01 * logT - 2.063286720000000e-02 * T + - 2.339721483333333e-06 * T2 - 1.809790591666667e-10 * T3 + - 6.284615349999999e-15 * T4; - } } // compute the g/(RT) at the given temperature @@ -1340,6 +1340,31 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 6.445050000000000e-15 * T4; } + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 14: SXC12H25 + species[14] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + + 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + + 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + + 1.237179660000000e-13 * T4; + // species 15: S3XC12H25 + species[15] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + + 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + + 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + + 1.237179660000000e-13 * T4; + } else { + // species 14: SXC12H25 + species[14] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - + 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + + 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + + 8.105421000000000e-15 * T4; + // species 15: S3XC12H25 + species[15] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - + 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + + 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + + 8.105421000000000e-15 * T4; + } + // species with midpoint at T=1390 kelvin if (T < 1390) { // species 8: PXC5H11 @@ -1404,31 +1429,6 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 3.070091950000000e-06 * T2 - 2.373018108333333e-10 * T3 + 8.236587400000000e-15 * T4; } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 14: SXC12H25 - species[14] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + - 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + - 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + - 1.237179660000000e-13 * T4; - // species 15: S3XC12H25 - species[15] = -1.676605390000000e+04 * invT - 4.972006039000000e+01 + - 1.367870890000000e+00 * logT - 6.867767399999999e-02 * T + - 1.373460263333333e-05 * T2 - 1.970179683333333e-09 * T3 + - 1.237179660000000e-13 * T4; - } else { - // species 14: SXC12H25 - species[14] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - - 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + - 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + - 8.105421000000000e-15 * T4; - // species 15: S3XC12H25 - species[15] = -3.121449880000000e+04 * invT + 2.037747598000000e+02 - - 3.796882680000000e+01 * logT - 2.693597320000000e-02 * T + - 3.036187716666667e-06 * T2 - 2.339787525000000e-10 * T3 + - 8.105421000000000e-15 * T4; - } } // compute the a/(RT) at the given temperature @@ -1441,31 +1441,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + - 2.62181594e+00 * logT - 7.36188555e-02 * T + - 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + - 2.01801115e-13 * T4; - // species 31: C12H24 - species[31] = -2.46345299e+04 * invT - 5.68793138e+01 + - 2.96342681e+00 * logT - 7.19961800e-02 * T + - 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + - 2.31199095e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - - 3.85095037e+01 * logT - 2.81775024e-02 * T + - 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + - 8.56220750e-15 * T4; - // species 31: C12H24 - species[31] = -3.89405962e+04 * invT + 2.01292874e+02 - - 3.74002111e+01 * logT - 2.63115377e-02 * T + - 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + - 7.97812495e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -1731,6 +1706,46 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -6.80818512e+03 * invT - 4.43957721e+01 + + 1.04387292e+00 * logT - 5.28086415e-02 * T + + 1.11366662e-05 * T2 - 1.78738472e-09 * T3 + + 1.38702138e-13 * T4; + } else { + // species 29: PXC9H19 + species[29] = -1.74516030e+04 * invT + 1.44147648e+02 - + 2.83097514e+01 * logT - 2.06328672e-02 * T + + 2.33972148e-06 * T2 - 1.80979059e-10 * T3 + + 6.28461535e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + + 2.62181594e+00 * logT - 7.36188555e-02 * T + + 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + + 2.01801115e-13 * T4; + // species 31: C12H24 + species[31] = -2.46345299e+04 * invT - 5.68793138e+01 + + 2.96342681e+00 * logT - 7.19961800e-02 * T + + 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + + 2.31199095e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - + 3.85095037e+01 * logT - 2.81775024e-02 * T + + 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + + 8.56220750e-15 * T4; + // species 31: C12H24 + species[31] = -3.89405962e+04 * invT + 2.01292874e+02 - + 3.74002111e+01 * logT - 2.63115377e-02 * T + + 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + + 7.97812495e-15 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -1795,21 +1810,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.49042550e-06 * T2 - 1.92431398e-10 * T3 + 6.67757385e-15 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -6.80818512e+03 * invT - 4.43957721e+01 + - 1.04387292e+00 * logT - 5.28086415e-02 * T + - 1.11366662e-05 * T2 - 1.78738472e-09 * T3 + - 1.38702138e-13 * T4; - } else { - // species 29: PXC9H19 - species[29] = -1.74516030e+04 * invT + 1.44147648e+02 - - 2.83097514e+01 * logT - 2.06328672e-02 * T + - 2.33972148e-06 * T2 - 1.80979059e-10 * T3 + - 6.28461535e-15 * T4; - } } // compute the e/(RT) at the given temperature @@ -1821,27 +1821,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 - species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - // species 31: C12H24 - species[31] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - - 2.46345299e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - // species 31: C12H24 - species[31] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - - 3.89405962e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2055,6 +2034,40 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - + 6.80818512e+03 * invT; + } else { + // species 29: PXC9H19 + species[29] = +2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - + 1.74516030e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + // species 31: C12H24 + species[31] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - + 2.46345299e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + // species 31: C12H24 + species[31] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - + 3.89405962e+04 * invT; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2107,19 +2120,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + - 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - - 6.80818512e+03 * invT; - } else { - // species 29: PXC9H19 - species[29] = +2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + - 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - - 1.74516030e+04 * invT; - } } // compute the h/(RT) at the given temperature (Eq 20) @@ -2131,27 +2131,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 - species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - // species 31: C12H24 - species[31] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - - 2.46345299e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - // species 31: C12H24 - species[31] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - - 3.89405962e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2365,6 +2344,40 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - + 6.80818512e+03 * invT; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - + 1.74516030e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + // species 31: C12H24 + species[31] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - + 2.46345299e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + // species 31: C12H24 + species[31] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - + 3.89405962e+04 * invT; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2417,19 +2430,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + - 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - - 6.80818512e+03 * invT; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + - 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - - 1.74516030e+04 * invT; - } } // compute the h/(RT) at the given temperature (Eq 20) @@ -2526,6 +2526,27 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 5.12675000e+04 * invT; } + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 14: SXC12H25 + species[14] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; + // species 15: S3XC12H25 + species[15] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - + 1.67660539e+04 * invT; + } else { + // species 14: SXC12H25 + species[14] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; + // species 15: S3XC12H25 + species[15] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - + 3.12144988e+04 * invT; + } + // species with midpoint at T=1390 kelvin if (T < 1390) { // species 8: PXC5H11 @@ -2578,27 +2599,6 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 7.11905433e-10 * T3 - 3.29463496e-14 * T4 - 2.98194375e+04 * invT; } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 14: SXC12H25 - species[14] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; - // species 15: S3XC12H25 - species[15] = -1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - - 1.67660539e+04 * invT; - } else { - // species 14: SXC12H25 - species[14] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; - // species 15: S3XC12H25 - species[15] = +3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - - 3.12144988e+04 * invT; - } } // compute the S/R at the given temperature (Eq 21) @@ -2610,27 +2610,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - - 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - - 1.00900558e-12 * T4 + 5.00994626e+01; - // species 31: C12H24 - species[31] = -2.96342681e+00 * logT + 1.43992360e-01 * T - - 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - - 1.15599547e-12 * T4 + 5.29158870e+01; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - - 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - - 4.28110375e-14 * T4 - 1.72670922e+02; - // species 31: C12H24 - species[31] = +3.74002111e+01 * logT + 5.26230753e-02 * T - - 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - - 3.98906247e-14 * T4 - 1.64892663e+02; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2844,6 +2823,40 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.68833775e-15 * T4 + 5.98052800e+00; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 * logT + 1.05617283e-01 * T - + 3.34099986e-05 * T2 + 7.14953887e-09 * T3 - + 6.93510688e-13 * T4 + 4.23518992e+01; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 * logT + 4.12657344e-02 * T - + 7.01916445e-06 * T2 + 7.23916237e-10 * T3 - + 3.14230767e-14 * T4 - 1.16837897e+02; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - + 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - + 1.00900558e-12 * T4 + 5.00994626e+01; + // species 31: C12H24 + species[31] = -2.96342681e+00 * logT + 1.43992360e-01 * T - + 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - + 1.15599547e-12 * T4 + 5.29158870e+01; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - + 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - + 4.28110375e-14 * T4 - 1.72670922e+02; + // species 31: C12H24 + species[31] = +3.74002111e+01 * logT + 5.26230753e-02 * T - + 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - + 3.98906247e-14 * T4 - 1.64892663e+02; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2896,19 +2909,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.47127650e-06 * T2 + 7.69725593e-10 * T3 - 3.33878693e-14 * T4 - 1.32705172e+02; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 * logT + 1.05617283e-01 * T - - 3.34099986e-05 * T2 + 7.14953887e-09 * T3 - - 6.93510688e-13 * T4 + 4.23518992e+01; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 * logT + 4.12657344e-02 * T - - 7.01916445e-06 * T2 + 7.23916237e-10 * T3 - - 3.14230767e-14 * T4 - 1.16837897e+02; - } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -2917,24 +2917,6 @@ 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) { @@ -3097,6 +3079,34 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.70134040e-14 * 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; + } + + // 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=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -3137,17 +3147,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -3177,31 +3176,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - 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 31: C12H24 - result += y[31] * - (-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] * - (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; - // species 31: C12H24 - result += y[31] * - (+3.74002111e+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 @@ -3467,6 +3441,46 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += y[29] * + (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * + 0.0078584844126962; + } else { + // species 29: PXC9H19 + result += y[29] * + (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * + 0.0078584844126962; + } + + // 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 31: C12H24 + result += y[31] * + (-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] * + (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; + // species 31: C12H24 + result += y[31] * + (+3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * + 0.0059409234571422; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -3532,21 +3546,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += y[29] * - (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * - 0.0078584844126962; - } else { - // species 29: PXC9H19 - result += y[29] * - (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * - 0.0078584844126962; - } - cpbs = result * 8.31446261815324e+07; } @@ -3557,50 +3556,25 @@ CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) amrex::Real result = 0; amrex::Real cvor[35]; // temporary storage cv_R(cvor, T); - - // perform dot product - for (int id = 0; id < 35; ++id) { - result += x[id] * cvor[id]; - } - - cvbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CV (Eq. 36) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -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; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - 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 31: C12H24 - result += y[31] * - (-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] * - (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; - // species 31: C12H24 - result += y[31] * - (+3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * - 0.0059409234571422; + + // perform dot product + for (int id = 0; id < 35; ++id) { + result += x[id] * cvor[id]; } + cvbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 36) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +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; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -3866,6 +3840,46 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += y[29] * + (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * + 0.0078584844126962; + } else { + // species 29: PXC9H19 + result += y[29] * + (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * + 0.0078584844126962; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + 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 31: C12H24 + result += y[31] * + (-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] * + (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; + // species 31: C12H24 + result += y[31] * + (+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=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -3931,21 +3945,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += y[29] * - (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * - 0.0078584844126962; - } else { - // species 29: PXC9H19 - result += y[29] * - (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * - 0.0078584844126962; - } - cvbs = result * 8.31446261815324e+07; } @@ -3976,35 +3975,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // species 31: C12H24 - result += - y[31] * - (-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] * - (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * - 0.0058706117177410; - // species 31: C12H24 - result += - y[31] * - (+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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -4322,6 +4292,52 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += + y[29] * + (-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; + } else { + // species 29: PXC9H19 + result += + y[29] * + (+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 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; + // species 31: C12H24 + result += + y[31] * + (-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] * + (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * + 0.0058706117177410; + // species 31: C12H24 + result += + y[31] * + (+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; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -4399,23 +4415,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += - y[29] * - (-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; - } else { - // species 29: PXC9H19 - result += - y[29] * - (+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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -4448,35 +4447,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * - (-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 31: C12H24 - result += - y[31] * - (-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 31: C12H24 - result += - y[31] * - (+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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -4794,6 +4764,52 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += + y[29] * + (-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; + } else { + // species 29: PXC9H19 + result += + y[29] * + (+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 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 31: C12H24 + result += + y[31] * + (-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 31: C12H24 + result += + y[31] * + (+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; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -4871,23 +4887,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += - y[29] * - (-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; - } else { - // species 29: PXC9H19 - result += - y[29] * - (+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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/dodecane_wang/mechanism.H b/Support/Mechanism/Models/dodecane_wang/mechanism.H index 4fc8ed1b6..25762996f 100644 --- a/Support/Mechanism/Models/dodecane_wang/mechanism.H +++ b/Support/Mechanism/Models/dodecane_wang/mechanism.H @@ -838,6 +838,17 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = -2.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + + 1.52236630e-08 * T3 - 2.14346377e-12 * T4; + } else { + // species 53: C6H11 + species[53] = +1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + + 1.34412828e-09 * T3 - 7.83475666e-14 * T4; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -865,17 +876,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[54] = +1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = -2.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + - 1.52236630e-08 * T3 - 2.14346377e-12 * T4; - } else { - // species 53: C6H11 - species[53] = +1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + - 1.34412828e-09 * T3 - 7.83475666e-14 * T4; - } } // compute Cp/R at the given temperature @@ -1203,6 +1203,17 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = -1.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + + 1.52236630e-08 * T3 - 2.14346377e-12 * T4; + } else { + // species 53: C6H11 + species[53] = +1.77336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + + 1.34412828e-09 * T3 - 7.83475666e-14 * T4; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -1230,17 +1241,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[54] = +1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = -1.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + - 1.52236630e-08 * T3 - 2.14346377e-12 * T4; - } else { - // species 53: C6H11 - species[53] = +1.77336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + - 1.34412828e-09 * T3 - 7.83475666e-14 * T4; - } } // compute the g/(RT) at the given temperature @@ -1778,6 +1778,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = +9.663166950000001e+03 * invT - 3.670371523999999e+01 + + 1.555449440000000e+00 * logT - 3.384328010000000e-02 * T + + 7.450810583333334e-06 * T2 - 1.268638583333333e-09 * T3 + + 1.071731885000000e-13 * T4; + } else { + // species 53: C6H11 + species[53] = +2.680171740000000e+03 * invT + 8.708080579999999e+01 - + 1.773365500000000e+01 * logT - 1.244673875000000e-02 * T + + 1.433319083333333e-06 * T2 - 1.120106900000000e-10 * T3 + + 3.917378330000000e-15 * T4; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -1817,21 +1832,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.272246708333333e-06 * T2 - 9.849080500000001e-11 * T3 + 3.421925695000000e-15 * T4; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = +9.663166950000001e+03 * invT - 3.670371523999999e+01 + - 1.555449440000000e+00 * logT - 3.384328010000000e-02 * T + - 7.450810583333334e-06 * T2 - 1.268638583333333e-09 * T3 + - 1.071731885000000e-13 * T4; - } else { - // species 53: C6H11 - species[53] = +2.680171740000000e+03 * invT + 8.708080579999999e+01 - - 1.773365500000000e+01 * logT - 1.244673875000000e-02 * T + - 1.433319083333333e-06 * T2 - 1.120106900000000e-10 * T3 + - 3.917378330000000e-15 * T4; - } } // compute the a/(RT) at the given temperature @@ -2369,6 +2369,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = +9.66316695e+03 * invT - 3.77037152e+01 + + 1.55544944e+00 * logT - 3.38432801e-02 * T + + 7.45081058e-06 * T2 - 1.26863858e-09 * T3 + + 1.07173189e-13 * T4; + } else { + // species 53: C6H11 + species[53] = +2.68017174e+03 * invT + 8.60808058e+01 - + 1.77336550e+01 * logT - 1.24467388e-02 * T + + 1.43331908e-06 * T2 - 1.12010690e-10 * T3 + + 3.91737833e-15 * T4; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -2408,21 +2423,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.27224671e-06 * T2 - 9.84908050e-11 * T3 + 3.42192569e-15 * T4; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = +9.66316695e+03 * invT - 3.77037152e+01 + - 1.55544944e+00 * logT - 3.38432801e-02 * T + - 7.45081058e-06 * T2 - 1.26863858e-09 * T3 + - 1.07173189e-13 * T4; - } else { - // species 53: C6H11 - species[53] = +2.68017174e+03 * invT + 8.60808058e+01 - - 1.77336550e+01 * logT - 1.24467388e-02 * T + - 1.43331908e-06 * T2 - 1.12010690e-10 * T3 + - 3.91737833e-15 * T4; - } } // compute the e/(RT) at the given temperature @@ -2855,6 +2855,19 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = -2.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + + 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + + 9.66316695e+03 * invT; + } else { + // species 53: C6H11 + species[53] = +1.67336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + + 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + + 2.68017174e+03 * invT; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -2888,19 +2901,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = -2.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + - 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + - 9.66316695e+03 * invT; - } else { - // species 53: C6H11 - species[53] = +1.67336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + - 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + - 2.68017174e+03 * invT; - } } // compute the h/(RT) at the given temperature (Eq 20) @@ -3333,6 +3333,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = -1.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + + 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + + 9.66316695e+03 * invT; + } else { + // species 53: C6H11 + species[53] = +1.77336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + + 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + + 2.68017174e+03 * invT; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -3366,19 +3379,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = -1.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + - 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + - 9.66316695e+03 * invT; - } else { - // species 53: C6H11 - species[53] = +1.77336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + - 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + - 2.68017174e+03 * invT; - } } // compute the S/R at the given temperature (Eq 21) @@ -3811,6 +3811,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.68833775e-15 * T4 + 5.98052800e+00; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + species[53] = -1.55544944e+00 * logT + 6.76865602e-02 * T - + 2.23524318e-05 * T2 + 5.07455433e-09 * T3 - + 5.35865943e-13 * T4 + 3.51482658e+01; + } else { + // species 53: C6H11 + species[53] = +1.77336550e+01 * logT + 2.48934775e-02 * T - + 4.29995725e-06 * T2 + 4.48042760e-10 * T3 - + 1.95868917e-14 * T4 - 6.93471508e+01; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -3844,19 +3857,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 3.81674012e-06 * T2 + 3.93963220e-10 * T3 - 1.71096285e-14 * T4 - 5.23683936e+01; } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = -1.55544944e+00 * logT + 6.76865602e-02 * T - - 2.23524318e-05 * T2 + 5.07455433e-09 * T3 - - 5.35865943e-13 * T4 + 3.51482658e+01; - } else { - // species 53: C6H11 - species[53] = +1.77336550e+01 * logT + 2.48934775e-02 * T - - 4.29995725e-06 * T2 + 4.48042760e-10 * T3 - - 1.95868917e-14 * T4 - 6.93471508e+01; - } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -3865,7 +3865,6 @@ 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) { @@ -4184,6 +4183,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.70134040e-14 * T3; } + // 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; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -4211,17 +4221,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 - 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; - } } // Returns the mean specific heat at CP (Eq. 33) @@ -4776,6 +4775,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // 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; + } 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 with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -4816,21 +4830,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0142582162971412; } - // 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; - } 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; - } - cpbs = result * 8.31446261815324e+07; } @@ -5385,6 +5384,21 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + 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] * + (+1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + + 1.34412828e-09 * T3 - 7.83475666e-14 * T4) * + 0.0120258796930996; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -5425,21 +5439,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0142582162971412; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - 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] * - (+1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + - 1.34412828e-09 * T3 - 7.83475666e-14 * T4) * - 0.0120258796930996; - } - cvbs = result * 8.31446261815324e+07; } @@ -6099,6 +6098,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // 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; + } 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; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -6145,23 +6161,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -6823,6 +6822,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // 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; + } + // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 @@ -6869,23 +6885,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; diff --git a/Support/Mechanism/Models/dodmethair_4sp/mechanism.H b/Support/Mechanism/Models/dodmethair_4sp/mechanism.H index 4ea2f80cf..0e087e782 100644 --- a/Support/Mechanism/Models/dodmethair_4sp/mechanism.H +++ b/Support/Mechanism/Models/dodmethair_4sp/mechanism.H @@ -157,17 +157,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -190,26 +179,26 @@ cv_R(amrex::Real* species, const amrex::Real T) species[3] = +1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } -} - -// compute Cp/R at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -cp_R(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] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + species[0] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; } else { // species 0: NC12H26 - species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; } +} + +// compute Cp/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cp_R(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) { @@ -233,6 +222,17 @@ cp_R(amrex::Real* species, const amrex::Real T) species[3] = +2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; + } } // compute the g/(RT) at the given temperature @@ -245,21 +245,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + - 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + - 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + - 2.018011150000000e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - - 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + - 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + - 8.562207500000000e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -294,6 +279,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474600000000001e-08 * T2 - 8.414198333333333e-12 * T3 + 3.376675500000000e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + + 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + + 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + + 2.018011150000000e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - + 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + + 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + + 8.562207500000000e-15 * T4; + } } // compute the a/(RT) at the given temperature @@ -306,21 +306,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + - 2.62181594e+00 * logT - 7.36188555e-02 * T + - 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + - 2.01801115e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - - 3.85095037e+01 * logT - 2.81775024e-02 * T + - 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + - 8.56220750e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -355,6 +340,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460000e-08 * T2 - 8.41419833e-12 * T3 + 3.37667550e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + + 2.62181594e+00 * logT - 7.36188555e-02 * T + + 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + + 2.01801115e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - + 3.85095037e+01 * logT - 2.81775024e-02 * T + + 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + + 8.56220750e-15 * T4; + } } // compute the e/(RT) at the given temperature @@ -366,19 +366,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 - species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -407,29 +394,29 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC12H26 - species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT; } else { // species 0: NC12H26 - species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT; } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -459,6 +446,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + } } // compute the S/R at the given temperature (Eq 21) @@ -470,19 +470,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - - 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - - 1.00900558e-12 * T4 + 5.00994626e+01; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - - 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - - 4.28110375e-14 * T4 - 1.72670922e+02; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -511,6 +498,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238000e-07 * T2 + 3.36567933e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - + 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - + 1.00900558e-12 * T4 + 5.00994626e+01; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - + 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - + 4.28110375e-14 * T4 - 1.72670922e+02; + } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -519,18 +519,6 @@ 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) { @@ -554,6 +542,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[3] = +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 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; + } } // Returns the mean specific heat at CP (Eq. 33) @@ -583,21 +582,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - result += y[0] * - (-2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * - 0.0058706117177410; - } 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 with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -633,6 +617,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // 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; + } 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; + } + cpbs = result * 8.31446261815324e+07; } @@ -662,21 +661,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 - result += y[0] * - (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * - 0.0058706117177410; - } else { - // species 0: NC12H26 - 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 with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -712,6 +696,21 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + result += y[0] * + (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * + 0.0058706117177410; + } else { + // species 0: NC12H26 + result += y[0] * + (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; + } + cvbs = result * 8.31446261815324e+07; } @@ -742,23 +741,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -800,6 +782,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // 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; + } 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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -832,23 +831,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * - (-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 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 with midpoint at T=1000 kelvin if (T < 1000) { // species 1: CH4 @@ -890,6 +872,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // 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; + } 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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/drm19/mechanism.H b/Support/Mechanism/Models/drm19/mechanism.H index 396aaaf7e..f59b9f56f 100644 --- a/Support/Mechanism/Models/drm19/mechanism.H +++ b/Support/Mechanism/Models/drm19/mechanism.H @@ -277,6 +277,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 20: AR + species[20] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -401,11 +405,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[19] = +1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -416,6 +415,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 20: AR + species[20] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -540,11 +543,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[19] = +2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -557,6 +555,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 20: AR + species[20] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -761,13 +764,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474600000000001e-08 * T2 - 8.414198333333333e-12 * T3 + 3.376675500000000e-16 * T4; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -780,6 +776,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 20: AR + species[20] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -984,12 +984,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460000e-08 * T2 - 8.41419833e-12 * T3 + 3.37667550e-16 * T4; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = -7.45375000e+02 * invT - 2.86600000e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -1001,6 +995,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 20: AR + species[20] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1165,12 +1163,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -1182,6 +1174,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 20: AR + species[20] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1346,12 +1342,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -1363,6 +1353,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 20: AR + species[20] = +2.50000000e+00 * logT + 4.36600000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1527,12 +1521,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238000e-07 * T2 + 3.36567933e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600000e+00; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -1541,7 +1529,10 @@ 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 across T + // species 20: AR + species[20] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1667,11 +1658,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -1701,6 +1687,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 20: AR + result += y[20] * (+2.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1906,13 +1896,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 20: AR - result += y[20] * - (+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; } @@ -1942,6 +1925,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 20: AR + result += y[20] * (+1.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2147,13 +2134,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 20: AR - result += y[20] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; } @@ -2184,6 +2164,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 20: AR + result += + y[20] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2429,14 +2414,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 20: AR - result += - y[20] * - (+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 hbms = result * RT; @@ -2469,6 +2446,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 20: AR + result += + y[20] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2714,14 +2696,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 20: AR - result += - y[20] * - (+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; diff --git a/Support/Mechanism/Models/ethylene_af/mechanism.H b/Support/Mechanism/Models/ethylene_af/mechanism.H index 2e4342637..bcfd4a9e4 100644 --- a/Support/Mechanism/Models/ethylene_af/mechanism.H +++ b/Support/Mechanism/Models/ethylene_af/mechanism.H @@ -508,7 +508,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.66555672e-09 * T3 - 2.82120078e-13 * T4; // species 28: C2H5O species[28] = +1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4; + 1.56440627e-09 * T3; } } @@ -696,7 +696,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.66555672e-09 * T3 - 2.82120078e-13 * T4; // species 28: C2H5O species[28] = +2.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4; + 1.56440627e-09 * T3; } } @@ -1001,8 +1001,7 @@ gibbs(amrex::Real* species, const amrex::Real T) // species 28: C2H5O species[28] = -3.839326580000000e+03 * invT - 1.041126121000000e+01 - 2.462623490000000e+00 * logT - 1.047519795000000e-02 * T + - 1.565486250000000e-06 * T2 - 1.303671891666667e-10 * T3 - - 0.000000000000000e+00 * T4; + 1.565486250000000e-06 * T2 - 1.303671891666667e-10 * T3; } } @@ -1307,8 +1306,7 @@ helmholtz(amrex::Real* species, const amrex::Real T) // species 28: C2H5O species[28] = -3.83932658e+03 * invT - 1.14112612e+01 - 2.46262349e+00 * logT - 1.04751979e-02 * T + - 1.56548625e-06 * T2 - 1.30367189e-10 * T3 - - 0.00000000e+00 * T4; + 1.56548625e-06 * T2 - 1.30367189e-10 * T3; } } @@ -1554,8 +1552,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 8.33106990e+02 * invT; // species 28: C2H5O species[28] = +1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - - 3.83932658e+03 * invT; + 3.91101567e-10 * T3 - 3.83932658e+03 * invT; } } @@ -1801,8 +1798,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 8.33106990e+02 * invT; // species 28: C2H5O species[28] = +2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - - 3.83932658e+03 * invT; + 3.91101567e-10 * T3 - 3.83932658e+03 * invT; } } @@ -2048,8 +2044,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.05300195e-14 * T4 + 1.26038737e+01; // species 28: C2H5O species[28] = +2.46262349e+00 * logT + 2.09503959e-02 * T - - 4.69645875e-06 * T2 + 5.21468757e-10 * T3 + - 0.00000000e+00 * T4 + 1.28738847e+01; + 4.69645875e-06 * T2 + 5.21468757e-10 * T3 + 1.28738847e+01; } } @@ -2059,7 +2054,6 @@ 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) { @@ -2236,8 +2230,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; + species[28] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2; } } @@ -2559,7 +2552,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species 28: C2H5O result += y[28] * (+2.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * + 1.56440627e-09 * T3) * 0.0221921395441735; } @@ -2883,7 +2876,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species 28: C2H5O result += y[28] * (+1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * + 1.56440627e-09 * T3) * 0.0221921395441735; } @@ -3263,11 +3256,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 6.66389180e-10 * T3 - 5.64240156e-14 * T4 + 8.33106990e+02 * invT) * 0.0232315019165989; // species 28: C2H5O - result += - y[28] * - (+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[28] * + (+2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + 3.91101567e-10 * T3 - 3.83932658e+03 * invT) * + 0.0221921395441735; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -3648,11 +3640,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 6.66389180e-10 * T3 - 5.64240156e-14 * T4 + 8.33106990e+02 * invT) * 0.0232315019165989; // species 28: C2H5O - result += - y[28] * - (+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; + result += y[28] * + (+1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + 3.91101567e-10 * T3 - 3.83932658e+03 * invT) * + 0.0221921395441735; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/grimech12/mechanism.H b/Support/Mechanism/Models/grimech12/mechanism.H index 3c5e6851d..7e41800e5 100644 --- a/Support/Mechanism/Models/grimech12/mechanism.H +++ b/Support/Mechanism/Models/grimech12/mechanism.H @@ -354,6 +354,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 31: AR + species[31] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -544,11 +548,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[30] = +1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -559,6 +558,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 31: AR + species[31] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -749,11 +752,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[30] = +2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -766,6 +764,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 31: AR + species[31] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1080,13 +1083,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474600000000001e-08 * T2 - 8.414198333333333e-12 * T3 + 3.376675500000000e-16 * T4; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -1099,6 +1095,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 31: AR + species[31] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1413,12 +1413,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460000e-08 * T2 - 8.41419833e-12 * T3 + 3.37667550e-16 * T4; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = -7.45375000e+02 * invT - 2.86600000e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -1430,6 +1424,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 31: AR + species[31] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1682,12 +1680,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -1699,6 +1691,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 31: AR + species[31] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1951,12 +1947,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -1968,6 +1958,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 31: AR + species[31] = +2.50000000e+00 * logT + 4.36600000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2220,12 +2214,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238000e-07 * T2 + 3.36567933e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600000e+00; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -2234,7 +2222,10 @@ 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 across T + // species 31: AR + species[31] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2426,11 +2417,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -2460,6 +2446,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 31: AR + result += y[31] * (+2.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2775,13 +2765,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 31: AR - result += y[31] * - (+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; } @@ -2811,6 +2794,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 31: AR + result += y[31] * (+1.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3126,13 +3113,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } - // species with no change at a midpoint T - // species 31: AR - result += y[31] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; } @@ -3163,6 +3143,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 31: AR + result += + y[31] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3540,14 +3525,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 31: AR - result += - y[31] * - (+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 hbms = result * RT; @@ -3580,6 +3557,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 31: AR + result += + y[31] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3957,14 +3939,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } - // species with no change at a midpoint T - // species 31: AR - result += - y[31] * - (+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; diff --git a/Support/Mechanism/Models/grimech30-noArN/mechanism.H b/Support/Mechanism/Models/grimech30-noArN/mechanism.H index 8749da1e1..3576c7e9d 100644 --- a/Support/Mechanism/Models/grimech30-noArN/mechanism.H +++ b/Support/Mechanism/Models/grimech30-noArN/mechanism.H @@ -2437,7 +2437,6 @@ 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) { diff --git a/Support/Mechanism/Models/grimech30/mechanism.H b/Support/Mechanism/Models/grimech30/mechanism.H index a1bf4b68f..05f704f75 100644 --- a/Support/Mechanism/Models/grimech30/mechanism.H +++ b/Support/Mechanism/Models/grimech30/mechanism.H @@ -501,6 +501,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + species[48] = +1.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -594,8 +598,7 @@ cv_R(amrex::Real* species, const amrex::Real T) species[29] = +2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4; // species 30: N - species[30] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[30] = +1.50000000e+00; // species 31: NH species[31] = +2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4; @@ -800,17 +803,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 6.83724510e-10 * T3 - 4.09848630e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4; - } else { - // species 43: HCNO - species[43] = +5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -822,6 +814,17 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.77243144e-10 * T3 - 1.04339177e-14 * T4; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4; + } else { + // species 43: HCNO + species[43] = +5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -832,11 +835,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[45] = +5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute Cp/R at the given temperature @@ -847,6 +845,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -940,8 +942,7 @@ cp_R(amrex::Real* species, const amrex::Real T) species[29] = +1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4; // species 30: N - species[30] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[30] = +2.50000000e+00; // species 31: NH species[31] = +3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4; @@ -1146,17 +1147,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 6.83724510e-10 * T3 - 4.09848630e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4; - } else { - // species 43: HCNO - species[43] = +6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -1168,6 +1158,17 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.77243144e-10 * T3 - 1.04339177e-14 * T4; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -1178,11 +1179,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[45] = +6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; } // compute the g/(RT) at the given temperature @@ -1195,6 +1191,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - + 2.500000000000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1349,9 +1350,7 @@ gibbs(amrex::Real* species, const amrex::Real T) 7.007297000000000e-13 * T4; // species 30: N species[30] = +5.610463700000000e+04 * invT - 1.693908700000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species 31: NH species[31] = +4.188062900000000e+04 * invT + 1.644580700000000e+00 - 3.492908500000000e+00 * logT - 1.558959900000000e-04 * T + @@ -1690,21 +1689,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.049243150000000e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.929902520000000e+04 * invT - 8.086017310000001e+00 - - 2.647279890000000e+00 * logT - 6.375267100000000e-03 * T + - 1.746570600000000e-06 * T2 - 3.678606966666667e-10 * T3 + - 3.787607330000000e-14 * T4; - } else { - // species 43: HCNO - species[43] = +1.796613390000000e+04 * invT + 1.692926446000000e+01 - - 6.598604560000000e+00 * logT - 1.513893130000000e-03 * T + - 1.795072433333333e-07 * T2 - 1.430554400000000e-11 * T3 + - 5.071969550000000e-16 * T4; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -1720,6 +1704,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.216958849999999e-16 * T4; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.929902520000000e+04 * invT - 8.086017310000001e+00 - + 2.647279890000000e+00 * logT - 6.375267100000000e-03 * T + + 1.746570600000000e-06 * T2 - 3.678606966666667e-10 * T3 + + 3.787607330000000e-14 * T4; + } else { + // species 43: HCNO + species[43] = +1.796613390000000e+04 * invT + 1.692926446000000e+01 - + 6.598604560000000e+00 * logT - 1.513893130000000e-03 * T + + 1.795072433333333e-07 * T2 - 1.430554400000000e-11 * T3 + + 5.071969550000000e-16 * T4; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -1734,13 +1733,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.822979250000000e-07 * T2 - 1.422793025000000e-11 * T3 + 4.975109775000000e-16 * T4; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = -7.453750000000000e+02 * invT - 1.866000000000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; } // compute the a/(RT) at the given temperature @@ -1753,6 +1745,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = -7.45375000e+02 * invT - 2.86600000e+00 - 2.50000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -1906,10 +1902,8 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.47781067e-06 * T2 - 3.59476092e-09 * T3 + 7.00729700e-13 * T4; // species 30: N - species[30] = +5.61046370e+04 * invT - 2.69390870e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[30] = + +5.61046370e+04 * invT - 2.69390870e+00 - 2.50000000e+00 * logT; // species 31: NH species[31] = +4.18806290e+04 * invT + 6.44580700e-01 - 3.49290850e+00 * logT - 1.55895990e-04 * T + @@ -2248,21 +2242,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.04924315e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.92990252e+04 * invT - 9.08601731e+00 - - 2.64727989e+00 * logT - 6.37526710e-03 * T + - 1.74657060e-06 * T2 - 3.67860697e-10 * T3 + - 3.78760733e-14 * T4; - } else { - // species 43: HCNO - species[43] = +1.79661339e+04 * invT + 1.59292645e+01 - - 6.59860456e+00 * logT - 1.51389313e-03 * T + - 1.79507243e-07 * T2 - 1.43055440e-11 * T3 + - 5.07196955e-16 * T4; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -2278,6 +2257,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.21695885e-16 * T4; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.92990252e+04 * invT - 9.08601731e+00 - + 2.64727989e+00 * logT - 6.37526710e-03 * T + + 1.74657060e-06 * T2 - 3.67860697e-10 * T3 + + 3.78760733e-14 * T4; + } else { + // species 43: HCNO + species[43] = +1.79661339e+04 * invT + 1.59292645e+01 - + 6.59860456e+00 * logT - 1.51389313e-03 * T + + 1.79507243e-07 * T2 - 1.43055440e-11 * T3 + + 5.07196955e-16 * T4; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -2292,12 +2286,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.82297925e-07 * T2 - 1.42279302e-11 * T3 + 4.97510977e-16 * T4; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = -7.45375000e+02 * invT - 2.86600000e+00 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - 0.00000000e+00 * T4; } // compute the e/(RT) at the given temperature @@ -2309,6 +2297,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + species[48] = +1.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2432,9 +2424,7 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT; // species 30: N - species[30] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[30] = +1.50000000e+00 + 5.61046370e+04 * invT; // species 31: NH species[31] = +2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + @@ -2706,19 +2696,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.25931220e+04 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + - 1.92990252e+04 * invT; - } else { - // species 43: HCNO - species[43] = +5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + - 1.79661339e+04 * invT; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -2732,6 +2709,19 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 3.70653331e+03 * invT; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + + 1.92990252e+04 * invT; + } else { + // species 43: HCNO + species[43] = +5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + + 1.79661339e+04 * invT; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -2744,12 +2734,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the h/(RT) at the given temperature (Eq 20) @@ -2761,6 +2745,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00 - 7.45375000e+02 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -2884,9 +2872,7 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT; // species 30: N - species[30] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 5.61046370e+04 * invT; + species[30] = +2.50000000e+00 + 5.61046370e+04 * invT; // species 31: NH species[31] = +3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + @@ -3158,19 +3144,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.25931220e+04 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + - 1.92990252e+04 * invT; - } else { - // species 43: HCNO - species[43] = +6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + - 1.79661339e+04 * invT; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -3184,6 +3157,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.70653331e+03 * invT; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + + 1.92990252e+04 * invT; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + + 1.79661339e+04 * invT; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -3196,12 +3182,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; } // compute the S/R at the given temperature (Eq 21) @@ -3213,6 +3193,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 48: AR + species[48] = +2.50000000e+00 * logT + 4.36600000e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -3336,9 +3320,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.54334320e-05 * T2 + 1.43790437e-08 * T3 - 3.50364850e-12 * T4 + 1.38743190e+01; // species 30: N - species[30] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.19390870e+00; + species[30] = +2.50000000e+00 * logT + 4.19390870e+00; // species 31: NH species[31] = +3.49290850e+00 * logT + 3.11791980e-04 * T - 7.44524200e-07 * T2 + 8.27214733e-10 * T3 - @@ -3610,19 +3592,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.02462158e-14 * T4 - 3.48079170e+00; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +2.64727989e+00 * logT + 1.27505342e-02 * T - - 5.23971180e-06 * T2 + 1.47144279e-09 * T3 - - 1.89380367e-13 * T4 + 1.07332972e+01; - } else { - // species 43: HCNO - species[43] = +6.59860456e+00 * logT + 3.02778626e-03 * T - - 5.38521730e-07 * T2 + 5.72221760e-11 * T3 - - 2.53598478e-15 * T4 - 1.03306599e+01; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -3636,6 +3605,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.60847942e-15 * T4 - 6.18167825e+00; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + species[43] = +2.64727989e+00 * logT + 1.27505342e-02 * T - + 5.23971180e-06 * T2 + 1.47144279e-09 * T3 - + 1.89380367e-13 * T4 + 1.07332972e+01; + } else { + // species 43: HCNO + species[43] = +6.59860456e+00 * logT + 3.02778626e-03 * T - + 5.38521730e-07 * T2 + 5.72221760e-11 * T3 - + 2.53598478e-15 * T4 - 1.03306599e+01; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -3648,12 +3630,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.46893775e-07 * T2 + 5.69117210e-11 * T3 - 2.48755489e-15 * T4 - 8.38224741e+00; } - - // species with no change at a midpoint T - // species 48: AR - species[48] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 + 4.36600000e+00; } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -3662,7 +3638,10 @@ 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 across T + // species 48: AR + species[48] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3757,8 +3736,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - 5.60583760e-11 * T3; // species 30: N - species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[30] = 0.0; // species 31: NH species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - 4.14278680e-12 * T3; @@ -3963,17 +3941,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.63939452e-13 * T3; } - // 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; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -3985,6 +3952,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.17356708e-14 * T3; } + // 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; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -3995,11 +3973,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 - species[48] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; } // Returns the mean specific heat at CP (Eq. 33) @@ -4029,6 +4002,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + result += y[48] * (+2.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -4182,10 +4159,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0713928749910759; + result += y[30] * (+2.50000000e+00) * 0.0713928749910759; // species 31: NH result += y[31] * (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + @@ -4524,21 +4498,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0226999296302181; } - // 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; - } 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 with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -4554,6 +4513,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0232423009877978; } + // 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; + } 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 with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -4569,13 +4543,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.0250312891113892; - cpbs = result * 8.31446261815324e+07; } @@ -4605,6 +4572,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 48: AR + result += y[48] * (+1.50000000e+00) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -4758,10 +4729,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + result += y[30] * (+1.50000000e+00) * 0.0713928749910759; // species 31: NH result += y[31] * (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + @@ -5100,21 +5068,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0226999296302181; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - 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] * - (+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 @@ -5130,6 +5083,21 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0232423009877978; } + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + 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] * + (+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 45: HNCO @@ -5145,13 +5113,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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) * - 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; } @@ -5182,6 +5143,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + result += + y[48] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -5366,10 +5332,7 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; + y[30] * (+2.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * @@ -5775,23 +5738,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN @@ -5809,6 +5755,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0232423009877978; } + // 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; + } 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; + } + // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -5826,14 +5789,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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 hbms = result * RT; @@ -5866,6 +5821,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 48: AR + result += + y[48] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 0.0250312891113892; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 @@ -6050,10 +6010,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0237885672145967; // species 30: N 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; + y[30] * (+1.50000000e+00 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * @@ -6459,23 +6416,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 @@ -6493,6 +6433,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0232423009877978; } + // 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=1478 kelvin if (T < 1478) { // species 45: HNCO @@ -6510,14 +6467,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; diff --git a/Support/Mechanism/Models/heptane_3sp/mechanism.H b/Support/Mechanism/Models/heptane_3sp/mechanism.H index 9879cc218..9da4950e8 100644 --- a/Support/Mechanism/Models/heptane_3sp/mechanism.H +++ b/Support/Mechanism/Models/heptane_3sp/mechanism.H @@ -150,17 +150,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; - } else { - // species 0: NC7H16 - species[0] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -177,26 +166,26 @@ cv_R(amrex::Real* species, const amrex::Real T) species[2] = +1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } -} - -// compute Cp/R at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -cp_R(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] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + species[0] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; } else { // species 0: NC7H16 - species[0] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + species[0] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } +} + +// compute Cp/R at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +cp_R(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) { @@ -214,6 +203,17 @@ cp_R(amrex::Real* species, const amrex::Real T) species[2] = +2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + } else { + // species 0: NC7H16 + species[0] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + } } // compute the g/(RT) at the given temperature @@ -226,21 +226,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC7H16 - species[0] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + - 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + - 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + - 1.011974625000000e-13 * T4; - } else { - // species 0: NC7H16 - species[0] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - - 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + - 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + - 5.306513300000000e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -265,6 +250,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.474601666666666e-08 * T2 - 8.414199999999999e-12 * T3 + 3.376675500000000e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + + 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + + 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + + 1.011974625000000e-13 * T4; + } else { + // species 0: NC7H16 + species[0] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - + 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + + 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + + 5.306513300000000e-15 * T4; + } } // compute the a/(RT) at the given temperature @@ -277,21 +277,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC7H16 - species[0] = -2.56586565e+04 * invT - 3.76416531e+01 + - 1.26836187e+00 * logT - 4.27177910e-02 * T + - 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + - 1.01197462e-13 * T4; - } else { - // species 0: NC7H16 - species[0] = -3.42760081e+04 * invT + 1.13518917e+02 - - 2.22148969e+01 * logT - 1.73837875e-02 * T + - 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + - 5.30651330e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -316,6 +301,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.47460167e-08 * T2 - 8.41420000e-12 * T3 + 3.37667550e-16 * T4; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = -2.56586565e+04 * invT - 3.76416531e+01 + + 1.26836187e+00 * logT - 4.27177910e-02 * T + + 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + + 1.01197462e-13 * T4; + } else { + // species 0: NC7H16 + species[0] = -3.42760081e+04 * invT + 1.13518917e+02 - + 2.22148969e+01 * logT - 1.73837875e-02 * T + + 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + + 5.30651330e-15 * T4; + } } // compute the e/(RT) at the given temperature @@ -327,19 +327,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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: NC7H16 - species[0] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; - } else { - // species 0: NC7H16 - species[0] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -360,29 +347,29 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC7H16 - species[0] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + species[0] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT; } else { // species 0: NC7H16 - species[0] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + species[0] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT; } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -404,6 +391,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; + } else { + // species 0: NC7H16 + species[0] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; + } } // compute the S/R at the given temperature (Eq 21) @@ -415,19 +415,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC7H16 - species[0] = -1.26836187e+00 * logT + 8.54355820e-02 * T - - 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - - 5.05987313e-13 * T4 + 3.53732912e+01; - } else { - // species 0: NC7H16 - species[0] = +2.22148969e+01 * logT + 3.47675750e-02 * T - - 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - - 2.65325665e-14 * T4 - 9.23040196e+01; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -448,6 +435,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - 1.68833775e-15 * T4 + 5.98052800e+00; } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = -1.26836187e+00 * logT + 8.54355820e-02 * T - + 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - + 5.05987313e-13 * T4 + 3.53732912e+01; + } else { + // species 0: NC7H16 + species[0] = +2.22148969e+01 * logT + 3.47675750e-02 * T - + 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - + 2.65325665e-14 * T4 - 9.23040196e+01; + } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -456,18 +456,6 @@ 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) { @@ -485,6 +473,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[2] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - 2.70134040e-14 * T3; } + + // 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; + } } // Returns the mean specific heat at CP (Eq. 33) @@ -514,21 +513,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - result += y[0] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; - } else { - // species 0: NC7H16 - result += y[0] * - (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * - 0.0099795419390250; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -554,6 +538,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + result += y[0] * + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; + } else { + // species 0: NC7H16 + result += y[0] * + (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; + } + cpbs = result * 8.31446261815324e+07; } @@ -583,21 +582,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 - result += y[0] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; - } else { - // species 0: NC7H16 - result += y[0] * - (+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=1000 kelvin if (T < 1000) { // species 1: O2 @@ -623,6 +607,21 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + result += y[0] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; + } else { + // species 0: NC7H16 + result += y[0] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; + } + cvbs = result * 8.31446261815324e+07; } @@ -653,23 +652,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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: NC7H16 - result += - y[0] * - (-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 0: NC7H16 - result += - y[0] * - (+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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: O2 @@ -699,6 +681,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + result += + y[0] * + (-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 0: NC7H16 + result += + y[0] * + (+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 hbms = result * RT; @@ -731,23 +730,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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: NC7H16 - result += - y[0] * - (-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 0: NC7H16 - result += - y[0] * - (+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=1000 kelvin if (T < 1000) { // species 1: O2 @@ -777,6 +759,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + result += + y[0] * + (-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 0: NC7H16 + result += + y[0] * + (+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; diff --git a/Support/Mechanism/Models/heptane_fc/mechanism.H b/Support/Mechanism/Models/heptane_fc/mechanism.H index 8651d72fa..6208fe615 100644 --- a/Support/Mechanism/Models/heptane_fc/mechanism.H +++ b/Support/Mechanism/Models/heptane_fc/mechanism.H @@ -493,6 +493,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + species[3] = +1.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -666,11 +670,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.44389200e-10 * T3 - 3.82497800e-14 * T4; } - // species with no change at a midpoint T - // species 3: H - species[3] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -682,21 +681,32 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 25: CH3O2H - species[25] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = +4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4; } else { - // species 7: HO2 - species[7] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 25: CH3O2H - species[25] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 23: HOCHO + species[23] = +5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = +1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + 5.87951878e-09 * T3 - 9.20899069e-13 * T4; + // species 50: C7H15X2 + species[50] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + } else { + // species 34: C2H5O2 + species[34] = +8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + 6.77583033e-10 * T3 - 3.95784568e-14 * T4; + // species 50: C7H15X2 + species[50] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -716,17 +726,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 9.22195396e-10 * T3 - 5.38230675e-14 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4; - } else { - // species 23: HOCHO - species[23] = +5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -766,60 +765,32 @@ cv_R(amrex::Real* species, const amrex::Real T) 5.94414105e-10 * T3 - 3.43894538e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + - 5.87951878e-09 * T3 - 9.20899069e-13 * T4; - // species 50: C7H15X2 - species[50] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; - } else { - // species 34: C2H5O2 - species[34] = +8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + - 6.77583033e-10 * T3 - 3.95784568e-14 * T4; - // species 50: C7H15X2 - species[50] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; - } else { - // species 37: C3H4XA - species[37] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - // species 48: C5H11X1 - species[48] = -1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + - 1.46093470e-08 * T3 - 2.18859615e-12 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 25: CH3O2H + species[25] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; } else { - // species 38: C3H5XA - species[38] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - // species 48: C5H11X1 - species[48] = +1.43234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + - 1.26176236e-09 * T3 - 7.30677335e-14 * T4; + // species 7: HO2 + species[7] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 25: CH3O2H + species[25] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; } else { - // species 41: C4H6 - species[41] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + // species 51: NXC7H16 + species[51] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } // species with midpoint at T=1392 kelvin @@ -868,15 +839,43 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.02375136e-09 * T3 - 5.92529707e-14 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species 48: C5H11X1 + species[48] = -1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4; } else { - // species 51: NXC7H16 - species[51] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + // species 38: C3H5XA + species[38] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + // species 48: C5H11X1 + species[48] = +1.43234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + + 1.26176236e-09 * T3 - 7.30677335e-14 * T4; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + } else { + // species 41: C4H6 + species[41] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + } else { + // species 37: C3H4XA + species[37] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; } } @@ -888,6 +887,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + species[3] = +2.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1061,11 +1064,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 7.44389200e-10 * T3 - 3.82497800e-14 * T4; } - // species with no change at a midpoint T - // species 3: H - species[3] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -1077,21 +1075,32 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 25: CH3O2H - species[25] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = +1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4; } else { - // species 7: HO2 - species[7] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 25: CH3O2H - species[25] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 23: HOCHO + species[23] = +6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = +2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + 5.87951878e-09 * T3 - 9.20899069e-13 * T4; + // species 50: C7H15X2 + species[50] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + } else { + // species 34: C2H5O2 + species[34] = +9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + 6.77583033e-10 * T3 - 3.95784568e-14 * T4; + // species 50: C7H15X2 + species[50] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -1111,17 +1120,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 9.22195396e-10 * T3 - 5.38230675e-14 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4; - } else { - // species 23: HOCHO - species[23] = +6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -1161,60 +1159,32 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.94414105e-10 * T3 - 3.43894538e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + - 5.87951878e-09 * T3 - 9.20899069e-13 * T4; - // species 50: C7H15X2 - species[50] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 25: CH3O2H + species[25] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; } else { - // species 34: C2H5O2 - species[34] = +9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + - 6.77583033e-10 * T3 - 3.95784568e-14 * T4; - // species 50: C7H15X2 - species[50] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 7: HO2 + species[7] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 25: CH3O2H + species[25] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; - } else { - // species 37: C3H4XA - species[37] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - // species 48: C5H11X1 - species[48] = -9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + - 1.46093470e-08 * T3 - 2.18859615e-12 * T4; - } else { - // species 38: C3H5XA - species[38] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - // species 48: C5H11X1 - species[48] = +1.53234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + - 1.26176236e-09 * T3 - 7.30677335e-14 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; } else { - // species 41: C4H6 - species[41] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + // species 51: NXC7H16 + species[51] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } // species with midpoint at T=1392 kelvin @@ -1263,15 +1233,43 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.02375136e-09 * T3 - 5.92529707e-14 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species 48: C5H11X1 + species[48] = -9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4; } else { - // species 51: NXC7H16 - species[51] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + // species 38: C3H5XA + species[38] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + // species 48: C5H11X1 + species[48] = +1.53234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + + 1.26176236e-09 * T3 - 7.30677335e-14 * T4; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + } else { + // species 41: C4H6 + species[41] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + } else { + // species 37: C3H4XA + species[37] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; } } @@ -1285,6 +1283,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - + 2.501044220000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1570,13 +1573,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.912489000000000e-15 * T4; } - // species with no change at a midpoint T - // species 3: H - species[3] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -1592,29 +1588,44 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.102400800000000e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - - 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + - 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - - 7.556995600000000e-15 * T4; - // species 25: CH3O2H - species[25] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - - 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + - 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + - 2.059151110000000e-14 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = -4.646165040000000e+04 * invT - 1.585309795000000e+01 - + 1.435481850000000e+00 * logT - 8.168150799999999e-03 * T + + 1.770957016666667e-06 * T2 - 2.767774808333333e-10 * T3 + + 2.010880515000000e-14 * T4; } else { - // species 7: HO2 - species[7] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - - 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + - 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + - 3.582000540000000e-16 * T4; - // species 25: CH3O2H - species[25] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - - 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + - 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + - 1.253460730000000e-15 * T4; + // species 23: HOCHO + species[23] = -4.839954000000000e+04 * invT + 1.799780993000000e+01 - + 6.687330130000000e+00 * logT - 2.571446840000000e-03 * T + + 3.037308550000000e-07 * T2 - 2.414326358333334e-11 * T3 + + 8.544609950000001e-16 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = -5.038807580000000e+03 * invT - 1.420893532000000e+01 - + 2.268461880000000e+00 * logT - 1.384712890000000e-02 * T + + 2.846735100000000e-06 * T2 - 4.899598983333333e-10 * T3 + + 4.604495345000000e-14 * T4; + // species 50: C7H15X2 + species[50] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + } else { + // species 34: C2H5O2 + species[34] = -7.824817950000000e+03 * invT + 3.254826223000000e+01 - + 9.486960229999999e+00 * logT - 6.223627250000000e-03 * T + + 7.202692933333333e-07 * T2 - 5.646525275000000e-11 * T3 + + 1.978922840000000e-15 * T4; + // species 50: C7H15X2 + species[50] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -1642,21 +1653,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.691153375000000e-15 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = -4.646165040000000e+04 * invT - 1.585309795000000e+01 - - 1.435481850000000e+00 * logT - 8.168150799999999e-03 * T + - 1.770957016666667e-06 * T2 - 2.767774808333333e-10 * T3 + - 2.010880515000000e-14 * T4; - } else { - // species 23: HOCHO - species[23] = -4.839954000000000e+04 * invT + 1.799780993000000e+01 - - 6.687330130000000e+00 * logT - 2.571446840000000e-03 * T + - 3.037308550000000e-07 * T2 - 2.414326358333334e-11 * T3 + - 8.544609950000001e-16 * T4; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -1712,84 +1708,44 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.719472690000000e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = -5.038807580000000e+03 * invT - 1.420893532000000e+01 - - 2.268461880000000e+00 * logT - 1.384712890000000e-02 * T + - 2.846735100000000e-06 * T2 - 4.899598983333333e-10 * T3 + - 4.604495345000000e-14 * T4; - // species 50: C7H15X2 - species[50] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - + 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + + 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - + 7.556995600000000e-15 * T4; + // species 25: CH3O2H + species[25] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - + 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + + 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + + 2.059151110000000e-14 * T4; } else { - // species 34: C2H5O2 - species[34] = -7.824817950000000e+03 * invT + 3.254826223000000e+01 - - 9.486960229999999e+00 * logT - 6.223627250000000e-03 * T + - 7.202692933333333e-07 * T2 - 5.646525275000000e-11 * T3 + - 1.978922840000000e-15 * T4; - // species 50: C7H15X2 - species[50] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; + // species 7: HO2 + species[7] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - + 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + + 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + + 3.582000540000000e-16 * T4; + // species 25: CH3O2H + species[25] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - + 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + + 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + + 1.253460730000000e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - - 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + - 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - - 8.645655000000001e-14 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + + 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + + 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + + 1.011974625000000e-13 * T4; } else { - // species 37: C3H4XA - species[37] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - - 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + - 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - - 2.544790500000000e-15 * T4; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = +1.938342260000000e+04 * invT - 2.583584505800000e+01 + - 5.291319580000000e-01 * logT - 1.672795500000000e-02 * T + - 4.223350450000001e-06 * T2 - 8.572146166666666e-10 * T3 + - 8.662917000000000e-14 * T4; - // species 48: C5H11X1 - species[48] = +4.839953030000000e+03 * invT - 3.346275221200000e+01 + - 9.052559120000000e-01 * logT - 3.053164260000000e-02 * T + - 6.824863750000000e-06 * T2 - 1.217445583333333e-09 * T3 + - 1.094298075000000e-13 * T4; - } else { - // species 38: C3H5XA - species[38] = +1.635760920000000e+04 * invT + 3.103978458000000e+01 - - 8.458839579999999e+00 * logT - 5.634774150000000e-03 * T + - 6.396547733333333e-07 * T2 - 4.950492658333333e-11 * T3 + - 1.719590150000000e-15 * T4; - // species 48: C5H11X1 - species[48] = -9.232416370000000e+02 * invT + 7.027635990000000e+01 - - 1.532347400000000e+01 * logT - 1.195206000000000e-02 * T + - 1.357952698333333e-06 * T2 - 1.051468633333333e-10 * T3 + - 3.653386675000001e-15 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + - 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + - 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + - 1.785792535000000e-13 * T4; - } else { - // species 41: C4H6 - species[41] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - - 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + - 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + - 2.117431015000000e-15 * T4; + // species 51: NXC7H16 + species[51] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - + 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + + 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + + 5.306513300000000e-15 * T4; } // species with midpoint at T=1392 kelvin @@ -1862,19 +1818,59 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.962648535000000e-15 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + - 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + - 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + - 1.011974625000000e-13 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = +1.938342260000000e+04 * invT - 2.583584505800000e+01 + + 5.291319580000000e-01 * logT - 1.672795500000000e-02 * T + + 4.223350450000001e-06 * T2 - 8.572146166666666e-10 * T3 + + 8.662917000000000e-14 * T4; + // species 48: C5H11X1 + species[48] = +4.839953030000000e+03 * invT - 3.346275221200000e+01 + + 9.052559120000000e-01 * logT - 3.053164260000000e-02 * T + + 6.824863750000000e-06 * T2 - 1.217445583333333e-09 * T3 + + 1.094298075000000e-13 * T4; } else { - // species 51: NXC7H16 - species[51] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - - 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + - 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + - 5.306513300000000e-15 * T4; + // species 38: C3H5XA + species[38] = +1.635760920000000e+04 * invT + 3.103978458000000e+01 - + 8.458839579999999e+00 * logT - 5.634774150000000e-03 * T + + 6.396547733333333e-07 * T2 - 4.950492658333333e-11 * T3 + + 1.719590150000000e-15 * T4; + // species 48: C5H11X1 + species[48] = -9.232416370000000e+02 * invT + 7.027635990000000e+01 - + 1.532347400000000e+01 * logT - 1.195206000000000e-02 * T + + 1.357952698333333e-06 * T2 - 1.051468633333333e-10 * T3 + + 3.653386675000001e-15 * T4; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + + 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + + 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + + 1.785792535000000e-13 * T4; + } else { + // species 41: C4H6 + species[41] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - + 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + + 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + + 2.117431015000000e-15 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - + 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + + 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - + 8.645655000000001e-14 * T4; + } else { + // species 37: C3H4XA + species[37] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - + 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + + 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - + 2.544790500000000e-15 * T4; } } @@ -1888,6 +1884,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2173,12 +2173,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.91248900e-15 * T4; } - // species with no change at a midpoint T - // species 3: H - species[3] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -2194,29 +2188,44 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.10240080e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +8.09181013e+02 * invT - 6.21060443e+00 - - 3.18310656e+00 * logT - 1.83383975e-03 * T + - 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - - 7.55699560e-15 * T4; - // species 25: CH3O2H - species[25] = -1.77197926e+04 * invT - 7.02181132e+00 - - 3.23442817e+00 * logT - 9.50648835e-03 * T + - 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + - 2.05915111e-14 * T4; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = -4.64616504e+04 * invT - 1.68530979e+01 - + 1.43548185e+00 * logT - 8.16815080e-03 * T + + 1.77095702e-06 * T2 - 2.76777481e-10 * T3 + + 2.01088051e-14 * T4; } else { - // species 7: HO2 - species[7] = +3.98127689e+02 * invT - 1.96841300e-02 - - 4.10547423e+00 * logT - 1.19226417e-03 * T + - 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + - 3.58200054e-16 * T4; - // species 25: CH3O2H - species[25] = -1.96678771e+04 * invT + 2.65482338e+01 - - 8.43117091e+00 * logT - 4.03408955e-03 * T + - 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + - 1.25346073e-15 * T4; + // species 23: HOCHO + species[23] = -4.83995400e+04 * invT + 1.69978099e+01 - + 6.68733013e+00 * logT - 2.57144684e-03 * T + + 3.03730855e-07 * T2 - 2.41432636e-11 * T3 + + 8.54460995e-16 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = -5.03880758e+03 * invT - 1.52089353e+01 - + 2.26846188e+00 * logT - 1.38471289e-02 * T + + 2.84673510e-06 * T2 - 4.89959898e-10 * T3 + + 4.60449534e-14 * T4; + // species 50: C7H15X2 + species[50] = -2.35605303e+03 * invT - 3.47700662e+01 + + 3.79155767e-02 * logT - 3.78363285e-02 * T + + 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + + 2.46180373e-14 * T4; + } else { + // species 34: C2H5O2 + species[34] = -7.82481795e+03 * invT + 3.15482622e+01 - + 9.48696023e+00 * logT - 6.22362725e-03 * T + + 7.20269293e-07 * T2 - 5.64652528e-11 * T3 + + 1.97892284e-15 * T4; + // species 50: C7H15X2 + species[50] = -1.05873616e+04 * invT + 1.05857850e+02 - + 2.16368842e+01 * logT - 1.61662402e-02 * T + + 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + + 4.85887045e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -2244,21 +2253,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.69115337e-15 * T4; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = -4.64616504e+04 * invT - 1.68530979e+01 - - 1.43548185e+00 * logT - 8.16815080e-03 * T + - 1.77095702e-06 * T2 - 2.76777481e-10 * T3 + - 2.01088051e-14 * T4; - } else { - // species 23: HOCHO - species[23] = -4.83995400e+04 * invT + 1.69978099e+01 - - 6.68733013e+00 * logT - 2.57144684e-03 * T + - 3.03730855e-07 * T2 - 2.41432636e-11 * T3 + - 8.54460995e-16 * T4; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -2314,84 +2308,44 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.71947269e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = -5.03880758e+03 * invT - 1.52089353e+01 - - 2.26846188e+00 * logT - 1.38471289e-02 * T + - 2.84673510e-06 * T2 - 4.89959898e-10 * T3 + - 4.60449534e-14 * T4; - // species 50: C7H15X2 - species[50] = -2.35605303e+03 * invT - 3.47700662e+01 + - 3.79155767e-02 * logT - 3.78363285e-02 * T + - 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + - 2.46180373e-14 * T4; - } else { - // species 34: C2H5O2 - species[34] = -7.82481795e+03 * invT + 3.15482622e+01 - - 9.48696023e+00 * logT - 6.22362725e-03 * T + - 7.20269293e-07 * T2 - 5.64652528e-11 * T3 + - 1.97892284e-15 * T4; - // species 50: C7H15X2 - species[50] = -1.05873616e+04 * invT + 1.05857850e+02 - - 2.16368842e+01 * logT - 1.61662402e-02 * T + - 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + - 4.85887045e-15 * T4; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +2.25124300e+04 * invT - 8.39587100e+00 - - 2.53983100e+00 * logT - 8.16718500e-03 * T + - 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - - 8.64565500e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +8.09181013e+02 * invT - 6.21060443e+00 - + 3.18310656e+00 * logT - 1.83383975e-03 * T + + 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - + 7.55699560e-15 * T4; + // species 25: CH3O2H + species[25] = -1.77197926e+04 * invT - 7.02181132e+00 - + 3.23442817e+00 * logT - 9.50648835e-03 * T + + 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + + 2.05915111e-14 * T4; } else { - // species 37: C3H4XA - species[37] = +1.95497200e+04 * invT + 3.95468660e+01 - - 9.77625600e+00 * logT - 2.65106900e-03 * T + - 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - - 2.54479050e-15 * T4; + // species 7: HO2 + species[7] = +3.98127689e+02 * invT - 1.96841300e-02 - + 4.10547423e+00 * logT - 1.19226417e-03 * T + + 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + + 3.58200054e-16 * T4; + // species 25: CH3O2H + species[25] = -1.96678771e+04 * invT + 2.65482338e+01 - + 8.43117091e+00 * logT - 4.03408955e-03 * T + + 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + + 1.25346073e-15 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = +1.93834226e+04 * invT - 2.68358451e+01 + - 5.29131958e-01 * logT - 1.67279550e-02 * T + - 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + - 8.66291700e-14 * T4; - // species 48: C5H11X1 - species[48] = +4.83995303e+03 * invT - 3.44627522e+01 + - 9.05255912e-01 * logT - 3.05316426e-02 * T + - 6.82486375e-06 * T2 - 1.21744558e-09 * T3 + - 1.09429807e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -2.56586565e+04 * invT - 3.76416531e+01 + + 1.26836187e+00 * logT - 4.27177910e-02 * T + + 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + + 1.01197462e-13 * T4; } else { - // species 38: C3H5XA - species[38] = +1.63576092e+04 * invT + 3.00397846e+01 - - 8.45883958e+00 * logT - 5.63477415e-03 * T + - 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + - 1.71959015e-15 * T4; - // species 48: C5H11X1 - species[48] = -9.23241637e+02 * invT + 6.92763599e+01 - - 1.53234740e+01 * logT - 1.19520600e-02 * T + - 1.35795270e-06 * T2 - 1.05146863e-10 * T3 + - 3.65338668e-15 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = +1.17551314e+04 * invT - 3.15135345e+01 + - 1.43095121e+00 * logT - 2.39353031e-02 * T + - 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + - 1.78579253e-13 * T4; - } else { - // species 41: C4H6 - species[41] = +7.79039770e+03 * invT + 4.71481738e+01 - - 1.11633789e+01 * logT - 6.85819825e-03 * T + - 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + - 2.11743101e-15 * T4; + // species 51: NXC7H16 + species[51] = -3.42760081e+04 * invT + 1.13518917e+02 - + 2.22148969e+01 * logT - 1.73837875e-02 * T + + 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + + 5.30651330e-15 * T4; } // species with midpoint at T=1392 kelvin @@ -2464,19 +2418,59 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.96264853e-15 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -2.56586565e+04 * invT - 3.76416531e+01 + - 1.26836187e+00 * logT - 4.27177910e-02 * T + - 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + - 1.01197462e-13 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = +1.93834226e+04 * invT - 2.68358451e+01 + + 5.29131958e-01 * logT - 1.67279550e-02 * T + + 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + + 8.66291700e-14 * T4; + // species 48: C5H11X1 + species[48] = +4.83995303e+03 * invT - 3.44627522e+01 + + 9.05255912e-01 * logT - 3.05316426e-02 * T + + 6.82486375e-06 * T2 - 1.21744558e-09 * T3 + + 1.09429807e-13 * T4; } else { - // species 51: NXC7H16 - species[51] = -3.42760081e+04 * invT + 1.13518917e+02 - - 2.22148969e+01 * logT - 1.73837875e-02 * T + - 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + - 5.30651330e-15 * T4; + // species 38: C3H5XA + species[38] = +1.63576092e+04 * invT + 3.00397846e+01 - + 8.45883958e+00 * logT - 5.63477415e-03 * T + + 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + + 1.71959015e-15 * T4; + // species 48: C5H11X1 + species[48] = -9.23241637e+02 * invT + 6.92763599e+01 - + 1.53234740e+01 * logT - 1.19520600e-02 * T + + 1.35795270e-06 * T2 - 1.05146863e-10 * T3 + + 3.65338668e-15 * T4; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = +1.17551314e+04 * invT - 3.15135345e+01 + + 1.43095121e+00 * logT - 2.39353031e-02 * T + + 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + + 1.78579253e-13 * T4; + } else { + // species 41: C4H6 + species[41] = +7.79039770e+03 * invT + 4.71481738e+01 - + 1.11633789e+01 * logT - 6.85819825e-03 * T + + 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + + 2.11743101e-15 * T4; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +2.25124300e+04 * invT - 8.39587100e+00 - + 2.53983100e+00 * logT - 8.16718500e-03 * T + + 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - + 8.64565500e-14 * T4; + } else { + // species 37: C3H4XA + species[37] = +1.95497200e+04 * invT + 3.95468660e+01 - + 9.77625600e+00 * logT - 2.65106900e-03 * T + + 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - + 2.54479050e-15 * T4; } } @@ -2489,6 +2483,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + species[3] = +1.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2718,12 +2716,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 7.57940200e+03 * invT; } - // species with no change at a midpoint T - // species 3: H - species[3] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -2737,25 +2729,38 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 25: CH3O2H - species[25] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = +4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - + 4.64616504e+04 * invT; } else { - // species 7: HO2 - species[7] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 25: CH3O2H - species[25] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; + // species 23: HOCHO + species[23] = +5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - + 4.83995400e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = +1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - + 5.03880758e+03 * invT; + // species 50: C7H15X2 + species[50] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + } else { + // species 34: C2H5O2 + species[34] = +8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - + 7.82481795e+03 * invT; + // species 50: C7H15X2 + species[50] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; } // species with midpoint at T=1384 kelvin @@ -2779,19 +2784,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.19194652e+04 * invT; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - - 4.64616504e+04 * invT; - } else { - // species 23: HOCHO - species[23] = +5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - - 4.83995400e+04 * invT; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -2839,72 +2831,38 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 6.07274953e+03 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + - 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - - 5.03880758e+03 * invT; - // species 50: C7H15X2 - species[50] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - } else { - // species 34: C2H5O2 - species[34] = +8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + - 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - - 7.82481795e+03 * invT; - // species 50: C7H15X2 - species[50] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; - } else { - // species 37: C3H4XA - species[37] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - // species 48: C5H11X1 - species[48] = -1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + - 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + - 4.83995303e+03 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 25: CH3O2H + species[25] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; } else { - // species 38: C3H5XA - species[38] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - // species 48: C5H11X1 - species[48] = +1.43234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + - 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - - 9.23241637e+02 * invT; + // species 7: HO2 + species[7] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 25: CH3O2H + species[25] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; } else { - // species 41: C4H6 - species[41] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; + // species 51: NXC7H16 + species[51] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -2965,29 +2923,67 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 3.17231942e+03 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + // species 48: C5H11X1 + species[48] = -1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + + 4.83995303e+03 * invT; } else { - // species 51: NXC7H16 - species[51] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; - } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(amrex::Real* species, const amrex::Real T) + // species 38: C3H5XA + species[38] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; + // species 48: C5H11X1 + species[48] = +1.43234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + + 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - + 9.23241637e+02 * invT; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; + } else { + // species 41: C4H6 + species[41] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; + } else { + // species 37: C3H4XA + species[37] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; + } +} + +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + species[3] = +2.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -3217,12 +3213,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 7.57940200e+03 * invT; } - // species with no change at a midpoint T - // species 3: H - species[3] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -3236,25 +3226,38 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 25: CH3O2H - species[25] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = +1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - + 4.64616504e+04 * invT; } else { - // species 7: HO2 - species[7] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 25: CH3O2H - species[25] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; + // species 23: HOCHO + species[23] = +6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - + 4.83995400e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = +2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - + 5.03880758e+03 * invT; + // species 50: C7H15X2 + species[50] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + } else { + // species 34: C2H5O2 + species[34] = +9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - + 7.82481795e+03 * invT; + // species 50: C7H15X2 + species[50] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; } // species with midpoint at T=1384 kelvin @@ -3278,19 +3281,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.19194652e+04 * invT; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - - 4.64616504e+04 * invT; - } else { - // species 23: HOCHO - species[23] = +6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - - 4.83995400e+04 * invT; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -3338,72 +3328,38 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 6.07274953e+03 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + - 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - - 5.03880758e+03 * invT; - // species 50: C7H15X2 - species[50] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - } else { - // species 34: C2H5O2 - species[34] = +9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + - 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - - 7.82481795e+03 * invT; - // species 50: C7H15X2 - species[50] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; - } else { - // species 37: C3H4XA - species[37] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - // species 48: C5H11X1 - species[48] = -9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + - 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + - 4.83995303e+03 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 25: CH3O2H + species[25] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; } else { - // species 38: C3H5XA - species[38] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - // species 48: C5H11X1 - species[48] = +1.53234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + - 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - - 9.23241637e+02 * invT; + // species 7: HO2 + species[7] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 25: CH3O2H + species[25] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; } else { - // species 41: C4H6 - species[41] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; + // species 51: NXC7H16 + species[51] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -3464,17 +3420,51 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.17231942e+03 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + // species 48: C5H11X1 + species[48] = -9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + + 4.83995303e+03 * invT; } else { - // species 51: NXC7H16 - species[51] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; + // species 38: C3H5XA + species[38] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; + // species 48: C5H11X1 + species[48] = +1.53234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + + 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - + 9.23241637e+02 * invT; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; + } else { + // species 41: C4H6 + species[41] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; + } else { + // species 37: C3H4XA + species[37] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } } @@ -3487,6 +3477,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 3: H + species[3] = +2.50104422e+00 * logT - 4.65341317e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -3716,12 +3710,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.56244500e-15 * T4 - 1.93561100e+01; } - // species with no change at a midpoint T - // species 3: H - species[3] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.65341317e-01; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -3735,25 +3723,38 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.55120040e-16 * T4 + 7.10667307e+00; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +3.18310656e+00 * logT + 3.66767950e-03 * T - - 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + - 3.77849780e-14 * T4 + 8.39371099e+00; - // species 25: CH3O2H - species[25] = +3.23442817e+00 * logT + 1.90129767e-02 * T - - 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - - 1.02957555e-13 * T4 + 9.25623949e+00; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + species[23] = +1.43548185e+00 * logT + 1.63363016e-02 * T - + 5.31287105e-06 * T2 + 1.10710992e-09 * T3 - + 1.00544026e-13 * T4 + 1.72885798e+01; } else { - // species 7: HO2 - species[7] = +4.10547423e+00 * logT + 2.38452835e-03 * T - - 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - - 1.79100027e-15 * T4 + 3.12515836e+00; - // species 25: CH3O2H - species[25] = +8.43117091e+00 * logT + 8.06817909e-03 * T - - 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - - 6.26730365e-15 * T4 - 1.91170629e+01; + // species 23: HOCHO + species[23] = +6.68733013e+00 * logT + 5.14289368e-03 * T - + 9.11192565e-07 * T2 + 9.65730543e-11 * T3 - + 4.27230498e-15 * T4 - 1.13104798e+01; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + species[34] = +2.26846188e+00 * logT + 2.76942578e-02 * T - + 8.54020530e-06 * T2 + 1.95983959e-09 * T3 - + 2.30224767e-13 * T4 + 1.64773972e+01; + // species 50: C7H15X2 + species[50] = -3.79155767e-02 * logT + 7.56726570e-02 * T - + 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - + 1.23090186e-13 * T4 + 3.37321506e+01; + } else { + // species 34: C2H5O2 + species[34] = +9.48696023e+00 * logT + 1.24472545e-02 * T - + 2.16080788e-06 * T2 + 2.25861011e-10 * T3 - + 9.89461420e-15 * T4 - 2.30613020e+01; + // species 50: C7H15X2 + species[50] = +2.16368842e+01 * logT + 3.23324804e-02 * T - + 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - + 2.42943523e-14 * T4 - 8.52209653e+01; } // species with midpoint at T=1384 kelvin @@ -3777,19 +3778,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.34557669e-14 * T4 - 3.85349297e+01; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +1.43548185e+00 * logT + 1.63363016e-02 * T - - 5.31287105e-06 * T2 + 1.10710992e-09 * T3 - - 1.00544026e-13 * T4 + 1.72885798e+01; - } else { - // species 23: HOCHO - species[23] = +6.68733013e+00 * logT + 5.14289368e-03 * T - - 9.11192565e-07 * T2 + 9.65730543e-11 * T3 - - 4.27230498e-15 * T4 - 1.13104798e+01; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -3837,72 +3825,38 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 8.59736345e-15 * T4 - 1.73416790e+01; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +2.26846188e+00 * logT + 2.76942578e-02 * T - - 8.54020530e-06 * T2 + 1.95983959e-09 * T3 - - 2.30224767e-13 * T4 + 1.64773972e+01; - // species 50: C7H15X2 - species[50] = -3.79155767e-02 * logT + 7.56726570e-02 * T - - 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - - 1.23090186e-13 * T4 + 3.37321506e+01; - } else { - // species 34: C2H5O2 - species[34] = +9.48696023e+00 * logT + 1.24472545e-02 * T - - 2.16080788e-06 * T2 + 2.25861011e-10 * T3 - - 9.89461420e-15 * T4 - 2.30613020e+01; - // species 50: C7H15X2 - species[50] = +2.16368842e+01 * logT + 3.23324804e-02 * T - - 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - - 2.42943523e-14 * T4 - 8.52209653e+01; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +2.53983100e+00 * logT + 1.63343700e-02 * T - - 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + - 4.32282750e-13 * T4 + 9.93570200e+00; - } else { - // species 37: C3H4XA - species[37] = +9.77625600e+00 * logT + 5.30213800e-03 * T - - 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + - 1.27239525e-14 * T4 - 3.07706100e+01; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = -5.29131958e-01 * logT + 3.34559100e-02 * T - - 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - - 4.33145850e-13 * T4 + 2.53067131e+01; - // species 48: C5H11X1 - species[48] = -9.05255912e-01 * logT + 6.10632852e-02 * T - - 2.04745912e-05 * T2 + 4.86978233e-09 * T3 - - 5.47149037e-13 * T4 + 3.25574963e+01; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + species[7] = +3.18310656e+00 * logT + 3.66767950e-03 * T - + 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + + 3.77849780e-14 * T4 + 8.39371099e+00; + // species 25: CH3O2H + species[25] = +3.23442817e+00 * logT + 1.90129767e-02 * T - + 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - + 1.02957555e-13 * T4 + 9.25623949e+00; } else { - // species 38: C3H5XA - species[38] = +8.45883958e+00 * logT + 1.12695483e-02 * T - - 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - - 8.59795075e-15 * T4 - 2.25809450e+01; - // species 48: C5H11X1 - species[48] = +1.53234740e+01 * logT + 2.39041200e-02 * T - - 4.07385810e-06 * T2 + 4.20587453e-10 * T3 - - 1.82669334e-14 * T4 - 5.49528859e+01; + // species 7: HO2 + species[7] = +4.10547423e+00 * logT + 2.38452835e-03 * T - + 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - + 1.79100027e-15 * T4 + 3.12515836e+00; + // species 25: CH3O2H + species[25] = +8.43117091e+00 * logT + 8.06817909e-03 * T - + 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - + 6.26730365e-15 * T4 - 1.91170629e+01; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = -1.43095121e+00 * logT + 4.78706062e-02 * T - - 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - - 8.92896267e-13 * T4 + 2.90825833e+01; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + species[51] = -1.26836187e+00 * logT + 8.54355820e-02 * T - + 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - + 5.05987313e-13 * T4 + 3.53732912e+01; } else { - // species 41: C4H6 - species[41] = +1.11633789e+01 * logT + 1.37163965e-02 * T - - 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - - 1.05871551e-14 * T4 - 3.69847949e+01; + // species 51: NXC7H16 + species[51] = +2.22148969e+01 * logT + 3.47675750e-02 * T - + 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - + 2.65325665e-14 * T4 - 9.23040196e+01; } // species with midpoint at T=1392 kelvin @@ -3963,17 +3917,51 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.48132427e-14 * T4 - 3.93425822e+01; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = -1.26836187e+00 * logT + 8.54355820e-02 * T - - 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - - 5.05987313e-13 * T4 + 3.53732912e+01; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + species[38] = -5.29131958e-01 * logT + 3.34559100e-02 * T - + 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - + 4.33145850e-13 * T4 + 2.53067131e+01; + // species 48: C5H11X1 + species[48] = -9.05255912e-01 * logT + 6.10632852e-02 * T - + 2.04745912e-05 * T2 + 4.86978233e-09 * T3 - + 5.47149037e-13 * T4 + 3.25574963e+01; } else { - // species 51: NXC7H16 - species[51] = +2.22148969e+01 * logT + 3.47675750e-02 * T - - 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - - 2.65325665e-14 * T4 - 9.23040196e+01; + // species 38: C3H5XA + species[38] = +8.45883958e+00 * logT + 1.12695483e-02 * T - + 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - + 8.59795075e-15 * T4 - 2.25809450e+01; + // species 48: C5H11X1 + species[48] = +1.53234740e+01 * logT + 2.39041200e-02 * T - + 4.07385810e-06 * T2 + 4.20587453e-10 * T3 - + 1.82669334e-14 * T4 - 5.49528859e+01; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + species[41] = -1.43095121e+00 * logT + 4.78706062e-02 * T - + 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - + 8.92896267e-13 * T4 + 2.90825833e+01; + } else { + // species 41: C4H6 + species[41] = +1.11633789e+01 * logT + 1.37163965e-02 * T - + 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - + 1.05871551e-14 * T4 - 3.69847949e+01; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + species[37] = +2.53983100e+00 * logT + 1.63343700e-02 * T - + 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + + 4.32282750e-13 * T4 + 9.93570200e+00; + } else { + // species 37: C3H4XA + species[37] = +9.77625600e+00 * logT + 5.30213800e-03 * T - + 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + + 1.27239525e-14 * T4 - 3.07706100e+01; } } @@ -3983,7 +3971,10 @@ 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 across T + // species 3: H + species[3] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -4158,11 +4149,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.52999120e-13 * T3; } - // 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; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -4174,21 +4160,32 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 7.28192064e-15 * T3; } - // 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; + // 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 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; + // species 23: HOCHO + species[23] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - + 6.83568796e-14 * T3; + } + + // 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; } // species with midpoint at T=1384 kelvin @@ -4208,17 +4205,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.15292270e-13 * T3; } - // 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; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -4258,60 +4244,32 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.37557815e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; + // 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 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; + // 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; } - // 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; + // 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 41: C4H6 - species[41] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - - 1.69394481e-13 * T3; + // species 51: NXC7H16 + species[51] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - + 4.24521064e-13 * T3; } // species with midpoint at T=1392 kelvin @@ -4360,15 +4318,43 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.37011883e-13 * T3; } - // 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; + // 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 51: NXC7H16 - species[51] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - - 4.24521064e-13 * T3; + // 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; + } + + // 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; + } + + // 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; } } @@ -4399,6 +4385,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + result += y[3] * (+2.50104422e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -4684,13 +4674,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.9920634920634921; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -4706,29 +4689,44 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0587993179279120; } - // 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 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 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; } 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 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 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 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 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; + } 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 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 with midpoint at T=1384 kelvin @@ -4756,21 +4754,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0133178845872122; } - // 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; - } 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 with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -4826,84 +4809,44 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0221921395441735; } - // 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 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 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 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; } 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 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 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 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 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 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; } 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 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 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; - } 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 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 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; - } 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 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 with midpoint at T=1392 kelvin @@ -4976,19 +4919,59 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0175082288675678; } - // 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 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 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; } 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 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 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 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; + } 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 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; + } 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; } cpbs = result * 8.31446261815324e+07; @@ -5020,6 +5003,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 3: H + result += y[3] * (+1.50104422e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -5305,13 +5292,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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) * - 0.9920634920634921; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -5327,29 +5307,44 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - 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] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + 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 7: HO2 - 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] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + // species 23: HOCHO + 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=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + 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] * + (-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] * + (+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] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; } // species with midpoint at T=1384 kelvin @@ -5377,21 +5372,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0133178845872122; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - 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] * - (+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 @@ -5447,84 +5427,44 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0221921395441735; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - 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] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + 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] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; } else { - // species 34: C2H5O2 - 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] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + // species 7: HO2 + 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] * + (+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=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - result += y[37] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + 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 37: C3H4XA - 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] * - (-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] * - (-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] * - (+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] * - (+1.43234740e+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] * - (-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] * - (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * - 0.0184870221104784; + // species 51: NXC7H16 + result += y[51] * + (+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=1392 kelvin @@ -5597,19 +5537,59 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0175082288675678; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - result += y[51] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + 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] * + (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * + 0.0140561966743039; } else { - // species 51: NXC7H16 - result += y[51] * - (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * - 0.0099795419390250; + // species 38: C3H5XA + 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] * + (+1.43234740e+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] * + (-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] * + (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * + 0.0184870221104784; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + 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] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; } cvbs = result * 8.31446261815324e+07; @@ -5642,6 +5622,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + result += + y[3] * (+2.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -5983,14 +5968,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH @@ -6008,33 +5985,50 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO 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; - // species 25: CH3O2H + 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; + } else { + // species 23: HOCHO 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; + 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; + } + + // 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; + // 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; } else { - // species 7: HO2 + // species 34: C2H5O2 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; - // species 25: CH3O2H + 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; + // species 50: C7H15X2 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; + 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; } // species with midpoint at T=1384 kelvin @@ -6066,23 +6060,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 @@ -6146,96 +6123,50 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0221921395441735; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 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; - // species 50: C7H15X2 + 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; + // species 25: CH3O2H 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; + 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; } else { - // species 34: C2H5O2 + // species 7: HO2 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; - // species 50: C7H15X2 + 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; + // species 25: CH3O2H 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; + 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; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 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; + 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; } else { - // species 37: C3H4XA + // species 51: NXC7H16 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; - } - - // 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; - // 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; - } 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; - // 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; - } - - // 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; - } 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; + 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; } // species with midpoint at T=1392 kelvin @@ -6320,21 +6251,67 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0175082288675678; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA 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; + 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; + // 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; } else { - // species 51: NXC7H16 + // species 38: C3H5XA 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; + 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; + // 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; + } + + // 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; + } 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; + } + + // 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; + } 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -6369,6 +6346,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 3: H + result += + y[3] * (+1.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -6710,14 +6692,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 @@ -6735,33 +6709,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO 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 + 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[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; + 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=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 7: HO2 + // species 34: C2H5O2 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 + 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[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; + 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=1384 kelvin @@ -6793,23 +6784,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 @@ -6873,96 +6847,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 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 + 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[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; + 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 38: C3H5XA + // species 7: HO2 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 + 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[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; + 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=1398 kelvin - if (T < 1398) { - // species 41: C4H6 + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 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; + 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 41: C4H6 + // species 51: NXC7H16 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; + 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; } // species with midpoint at T=1392 kelvin @@ -7047,21 +6975,67 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0175082288675678; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA 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; + 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 51: NXC7H16 + // species 38: C3H5XA 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; + 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=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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H b/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H index 85f6f4609..1f5225bd4 100644 --- a/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H +++ b/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H @@ -745,11 +745,12 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + species[0] = +1.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4; @@ -829,9 +830,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[87] = +2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; } else { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4; @@ -923,69 +921,117 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 39: ch3o2h - species[39] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; - // species 59: c7h15-1 - species[59] = -1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + - 1.56549308e-08 * T3 - 1.96616227e-12 * T4; - // species 63: c7h14-2 - species[63] = -2.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + - 1.58569009e-08 * T3 - 2.05346433e-12 * T4; - // species 66: c7h15o2-2 - species[66] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 67: c7h15o2-3 - species[67] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 68: c7h15o2-4 - species[68] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = +1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4; } else { - // species 11: ho2 - species[11] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 39: ch3o2h - species[39] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; - // species 59: c7h15-1 - species[59] = +2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + - 1.72067148e-09 * T3 - 9.96366999e-14 * T4; - // species 63: c7h14-2 - species[63] = +1.96192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + - 1.65827662e-09 * T3 - 9.59911785e-14 * T4; - // species 66: c7h15o2-2 - species[66] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 67: c7h15o2-3 - species[67] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 68: c7h15o2-4 - species[68] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 34: c2h5co + species[34] = +8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = +9.41062760e-01 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + + 8.63568881e-09 * T3 - 8.42841994e-13 * T4; + } else { + // species 45: c4h8ooh1-3 + species[45] = +1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + + 1.02246571e-09 * T3 - 5.94304735e-14 * T4; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = +1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4; + // species 52: nc3h7cho + species[52] = +8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4; + } else { + // species 33: c2h5cho + species[33] = +9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4; + // species 52: nc3h7cho + species[52] = +1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species 53: nc3h7co + species[53] = +1.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + + 5.48873888e-09 * T3 - 5.35864183e-13 * T4; + } else { + // species 42: c3h5o + species[42] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 53: nc3h7co + species[53] = +1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + + 8.65670629e-10 * T3 - 5.02255667e-14 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = +5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4; + } else { + // species 56: nc4h9cho + species[56] = +1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = +1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4; + // species 60: c7h15-2 + species[60] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species 61: c7h15-3 + species[61] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species 62: c7h15-4 + species[62] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + } else { + // species 57: nc4h9co + species[57] = +1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4; + // species 60: c7h15-2 + species[60] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 61: c7h15-3 + species[61] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 62: c7h15-4 + species[62] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = +5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4; + // species 69: c7h14ooh1-3 + species[69] = +1.11462060e-01 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + + 1.78890094e-08 * T3 - 2.22260206e-12 * T4; + } else { + // species 54: c2h5coch2 + species[54] = +1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4; + // species 69: c7h14ooh1-3 + species[69] = +2.62290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + + 1.72928878e-09 * T3 - 1.00428326e-13 * T4; } // species with midpoint at T=1384 kelvin @@ -999,15 +1045,61 @@ cv_R(amrex::Real* species, const amrex::Real T) 6.87391726e-10 * T3 - 3.98901732e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = +3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4; + // species 46: pc4h9o2 + species[46] = +9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4; } else { - // species 25: c3h4-a - species[25] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + // species 38: ch3o2 + species[38] = +4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4; + // species 46: pc4h9o2 + species[46] = +1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = +1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4; + // species 86: nc7ket42 + species[86] = +1.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + + 2.79772916e-08 * T3 - 4.74244431e-12 * T4; + } else { + // species 51: nc4ket13 + species[51] = +1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4; + // species 86: nc7ket42 + species[86] = +2.76572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + + 1.75895000e-09 * T3 - 1.02891960e-13 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = +1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + 2.42627751e-08 * T3 - 4.29715459e-12 * T4; + // species 84: nc7ket24 + species[84] = +5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + 2.69540382e-08 * T3 - 4.38728126e-12 * T4; + // species 85: nc7ket35 + species[85] = +5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + 2.69540382e-08 * T3 - 4.38728126e-12 * T4; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = +2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4; + // species 84: nc7ket24 + species[84] = +2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + 1.75226159e-09 * T3 - 1.02520451e-13 * T4; + // species 85: nc7ket35 + species[85] = +2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + 1.75226159e-09 * T3 - 1.02520451e-13 * T4; } // species with midpoint at T=1388 kelvin @@ -1039,120 +1131,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.73053608e-09 * T3 - 1.01161699e-13 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; - } else { - // species 27: c4h6 - species[27] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = -1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + - 1.05403914e-08 * T3 - 1.60059854e-12 * T4; - // species 30: c4h8-1 - species[30] = -1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4; - // species 35: c5h9 - species[35] = -2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4; - // species 36: c5h10-1 - species[36] = -2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4; - // species 64: c7h14-3 - species[64] = -3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + - 1.87705822e-08 * T3 - 2.67571220e-12 * T4; - } else { - // species 29: c4h7 - species[29] = +1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + - 8.45941053e-10 * T3 - 4.89772739e-14 * T4; - // species 30: c4h8-1 - species[30] = +1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + - 9.54652959e-10 * T3 - 5.53089641e-14 * T4; - // species 35: c5h9 - species[35] = +1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + - 1.09607133e-09 * T3 - 6.35322208e-14 * T4; - // species 36: c5h10-1 - species[36] = +1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4; - // species 64: c7h14-3 - species[64] = +1.96822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + - 1.66690260e-09 * T3 - 9.65810393e-14 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = -1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + - 1.09786472e-08 * T3 - 1.62010664e-12 * T4; - // species 43: c4h7o - species[43] = -2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + - 1.70589279e-08 * T3 - 2.65635180e-12 * T4; - // species 81: c7h14o1-3 - species[81] = -6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4; - } else { - // species 31: pc4h9 - species[31] = +1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + - 1.02375136e-09 * T3 - 5.92529707e-14 * T4; - // species 43: c4h7o - species[43] = +1.43137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + - 7.39574839e-10 * T3 - 4.26140814e-14 * T4; - // species 81: c7h14o1-3 - species[81] = +2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4; - // species 58: nc7h16 - species[58] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; - } else { - // species 32: ch3coch2 - species[32] = +9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4; - // species 58: nc7h16 - species[58] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4; - // species 52: nc3h7cho - species[52] = +8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4; - } else { - // species 33: c2h5cho - species[33] = +9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4; - // species 52: nc3h7cho - species[52] = +1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4; - } else { - // species 34: c2h5co - species[34] = +8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4; - } - // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o @@ -1212,32 +1190,121 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.76444649e-09 * T3 - 1.02786945e-13 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = +3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4; - // species 46: pc4h9o2 - species[46] = +9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 39: ch3o2h + species[39] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species 59: c7h15-1 + species[59] = -1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + 1.56549308e-08 * T3 - 1.96616227e-12 * T4; + // species 63: c7h14-2 + species[63] = -2.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + + 1.58569009e-08 * T3 - 2.05346433e-12 * T4; + // species 66: c7h15o2-2 + species[66] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 67: c7h15o2-3 + species[67] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 68: c7h15o2-4 + species[68] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = +4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; } else { - // species 38: ch3o2 - species[38] = +4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4; - // species 46: pc4h9o2 - species[46] = +1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4; + // species 11: ho2 + species[11] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 39: ch3o2h + species[39] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 59: c7h15-1 + species[59] = +2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + 1.72067148e-09 * T3 - 9.96366999e-14 * T4; + // species 63: c7h14-2 + species[63] = +1.96192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + + 1.65827662e-09 * T3 - 9.59911785e-14 * T4; + // species 66: c7h15o2-2 + species[66] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 67: c7h15o2-3 + species[67] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 68: c7h15o2-4 + species[68] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = +3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = +8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4; + // species 58: nc7h16 + species[58] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; } else { - // species 40: c2h3co - species[40] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + // species 32: ch3coch2 + species[32] = +9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4; + // species 58: nc7h16 + species[58] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = -1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + 1.05403914e-08 * T3 - 1.60059854e-12 * T4; + // species 30: c4h8-1 + species[30] = -1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4; + // species 35: c5h9 + species[35] = -2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4; + // species 36: c5h10-1 + species[36] = -2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4; + // species 64: c7h14-3 + species[64] = -3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + 1.87705822e-08 * T3 - 2.67571220e-12 * T4; + } else { + // species 29: c4h7 + species[29] = +1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + 8.45941053e-10 * T3 - 4.89772739e-14 * T4; + // species 30: c4h8-1 + species[30] = +1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + 9.54652959e-10 * T3 - 5.53089641e-14 * T4; + // species 35: c5h9 + species[35] = +1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + 1.09607133e-09 * T3 - 6.35322208e-14 * T4; + // species 36: c5h10-1 + species[36] = +1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; + // species 64: c7h14-3 + species[64] = +1.96822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + + 1.66690260e-09 * T3 - 9.65810393e-14 * T4; } // species with midpoint at T=1393 kelvin @@ -1251,55 +1318,27 @@ cv_R(amrex::Real* species, const amrex::Real T) 5.16279203e-10 * T3 - 3.01587291e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; - // species 53: nc3h7co - species[53] = +1.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + - 5.48873888e-09 * T3 - 5.35864183e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + species[31] = -1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + 1.09786472e-08 * T3 - 1.62010664e-12 * T4; + // species 43: c4h7o + species[43] = -2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + 1.70589279e-08 * T3 - 2.65635180e-12 * T4; + // species 81: c7h14o1-3 + species[81] = -6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4; } else { - // species 42: c3h5o - species[42] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; - // species 53: nc3h7co - species[53] = +1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + - 8.65670629e-10 * T3 - 5.02255667e-14 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = +1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4; - // species 84: nc7ket24 - species[84] = +5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + - 2.69540382e-08 * T3 - 4.38728126e-12 * T4; - // species 85: nc7ket35 - species[85] = +5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + - 2.69540382e-08 * T3 - 4.38728126e-12 * T4; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = +2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + - 1.13361536e-09 * T3 - 6.64744383e-14 * T4; - // species 84: nc7ket24 - species[84] = +2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + - 1.75226159e-09 * T3 - 1.02520451e-13 * T4; - // species 85: nc7ket35 - species[85] = +2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + - 1.75226159e-09 * T3 - 1.02520451e-13 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = +9.41062760e-01 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + - 8.63568881e-09 * T3 - 8.42841994e-13 * T4; - } else { - // species 45: c4h8ooh1-3 - species[45] = +1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + - 1.02246571e-09 * T3 - 5.94304735e-14 * T4; + // species 31: pc4h9 + species[31] = +1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + 1.02375136e-09 * T3 - 5.92529707e-14 * T4; + // species 43: c4h7o + species[43] = +1.43137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + + 7.39574839e-10 * T3 - 4.26140814e-14 * T4; + // species 81: c7h14o1-3 + species[81] = +2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4; } // species with midpoint at T=1397 kelvin @@ -1313,78 +1352,15 @@ cv_R(amrex::Real* species, const amrex::Real T) 5.94059119e-10 * T3 - 3.43918030e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4; - // species 86: nc7ket42 - species[86] = +1.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + - 2.79772916e-08 * T3 - 4.74244431e-12 * T4; - } else { - // species 51: nc4ket13 - species[51] = +1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4; - // species 86: nc7ket42 - species[86] = +2.76572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + - 1.75895000e-09 * T3 - 1.02891960e-13 * T4; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4; - // species 69: c7h14ooh1-3 - species[69] = +1.11462060e-01 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + - 1.78890094e-08 * T3 - 2.22260206e-12 * T4; - } else { - // species 54: c2h5coch2 - species[54] = +1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4; - // species 69: c7h14ooh1-3 - species[69] = +2.62290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + - 1.72928878e-09 * T3 - 1.00428326e-13 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = +5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4; - } else { - // species 56: nc4h9cho - species[56] = +1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = +1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4; - // species 60: c7h15-2 - species[60] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; - // species 61: c7h15-3 - species[61] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; - // species 62: c7h15-4 - species[62] = -1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; } else { - // species 57: nc4h9co - species[57] = +1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4; - // species 60: c7h15-2 - species[60] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; - // species 61: c7h15-3 - species[61] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; - // species 62: c7h15-4 - species[62] = +2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 27: c4h6 + species[27] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; } // species with midpoint at T=1399 kelvin @@ -1397,6 +1373,28 @@ cv_R(amrex::Real* species, const amrex::Real T) species[82] = +2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + 1.73573658e-09 * T3 - 1.00813215e-13 * T4; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + } else { + // species 25: c3h4-a + species[25] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + } else { + // species 40: c2h3co + species[40] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + } } // compute Cp/R at the given temperature @@ -1407,11 +1405,12 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4; @@ -1491,9 +1490,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[87] = +3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; } else { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4; @@ -1585,293 +1581,128 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 39: ch3o2h - species[39] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; - // species 59: c7h15-1 - species[59] = -4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + - 1.56549308e-08 * T3 - 1.96616227e-12 * T4; - // species 63: c7h14-2 - species[63] = -1.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + - 1.58569009e-08 * T3 - 2.05346433e-12 * T4; - // species 66: c7h15o2-2 - species[66] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 67: c7h15o2-3 - species[67] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 68: c7h15o2-4 - species[68] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = +2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4; } else { - // species 11: ho2 - species[11] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 39: ch3o2h - species[39] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; - // species 59: c7h15-1 - species[59] = +2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + - 1.72067148e-09 * T3 - 9.96366999e-14 * T4; - // species 63: c7h14-2 - species[63] = +2.06192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + - 1.65827662e-09 * T3 - 9.59911785e-14 * T4; - // species 66: c7h15o2-2 - species[66] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 67: c7h15o2-3 - species[67] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 68: c7h15o2-4 - species[68] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 34: c2h5co + species[34] = +9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = -2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4; + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = +1.94106276e+00 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + + 8.63568881e-09 * T3 - 8.42841994e-13 * T4; } else { - // species 15: c2h6 - species[15] = +6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4; + // species 45: c4h8ooh1-3 + species[45] = +1.76442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + + 1.02246571e-09 * T3 - 5.94304735e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4; + // species 52: nc3h7cho + species[52] = +1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4; } else { - // species 25: c3h4-a - species[25] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + // species 33: c2h5cho + species[33] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4; + // species 52: nc3h7cho + species[52] = +1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 26: c3h6 - species[26] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4; - // species 65: c7h15o2-1 - species[65] = +1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + - 2.03574689e-08 * T3 - 3.06460336e-12 * T4; - // species 77: c7h14ooh1-3o2 - species[77] = +1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + - 3.23649093e-08 * T3 - 5.45850472e-12 * T4; - // species 83: nc7ket13 - species[83] = +2.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + - 2.67820400e-08 * T3 - 4.36392181e-12 * T4; - } else { - // species 26: c3h6 - species[26] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4; - // species 65: c7h15o2-1 - species[65] = +2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + - 1.89360806e-09 * T3 - 1.10354125e-13 * T4; - // species 77: c7h14ooh1-3o2 - species[77] = +3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + - 1.86060347e-09 * T3 - 1.08851012e-13 * T4; - // species 83: nc7ket13 - species[83] = +2.90744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + - 1.73053608e-09 * T3 - 1.01161699e-13 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; - } else { - // species 27: c4h6 - species[27] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = -3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + - 1.05403914e-08 * T3 - 1.60059854e-12 * T4; - // species 30: c4h8-1 - species[30] = -8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4; - // species 35: c5h9 - species[35] = -1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4; - // species 36: c5h10-1 - species[36] = -1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4; - // species 64: c7h14-3 - species[64] = -2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + - 1.87705822e-08 * T3 - 2.67571220e-12 * T4; - } else { - // species 29: c4h7 - species[29] = +1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + - 8.45941053e-10 * T3 - 4.89772739e-14 * T4; - // species 30: c4h8-1 - species[30] = +1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + - 9.54652959e-10 * T3 - 5.53089641e-14 * T4; - // species 35: c5h9 - species[35] = +1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + - 1.09607133e-09 * T3 - 6.35322208e-14 * T4; - // species 36: c5h10-1 - species[36] = +1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4; - // species 64: c7h14-3 - species[64] = +2.06822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + - 1.66690260e-09 * T3 - 9.65810393e-14 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = -4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + - 1.09786472e-08 * T3 - 1.62010664e-12 * T4; - // species 43: c4h7o - species[43] = -1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + - 1.70589279e-08 * T3 - 2.65635180e-12 * T4; - // species 81: c7h14o1-3 - species[81] = -5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species 53: nc3h7co + species[53] = +2.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + + 5.48873888e-09 * T3 - 5.35864183e-13 * T4; } else { - // species 31: pc4h9 - species[31] = +1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + - 1.02375136e-09 * T3 - 5.92529707e-14 * T4; - // species 43: c4h7o - species[43] = +1.53137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + - 7.39574839e-10 * T3 - 4.26140814e-14 * T4; - // species 81: c7h14o1-3 - species[81] = +2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4; + // species 42: c3h5o + species[42] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 53: nc3h7co + species[53] = +1.30026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + + 8.65670629e-10 * T3 - 5.02255667e-14 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4; - // species 58: nc7h16 - species[58] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = +1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4; } else { - // species 32: ch3coch2 - species[32] = +1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4; - // species 58: nc7h16 - species[58] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + // species 56: nc4h9cho + species[56] = +1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4; - // species 52: nc3h7cho - species[52] = +1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = +2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4; + // species 60: c7h15-2 + species[60] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species 61: c7h15-3 + species[61] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species 62: c7h15-4 + species[62] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4; } else { - // species 33: c2h5cho - species[33] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4; - // species 52: nc3h7cho - species[52] = +1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4; + // species 57: nc4h9co + species[57] = +1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4; + // species 60: c7h15-2 + species[60] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 61: c7h15-3 + species[61] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 62: c7h15-4 + species[62] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = +1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4; + // species 69: c7h14ooh1-3 + species[69] = +1.11146206e+00 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + + 1.78890094e-08 * T3 - 2.22260206e-12 * T4; } else { - // species 34: c2h5co - species[34] = +9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4; + // species 54: c2h5coch2 + species[54] = +1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4; + // species 69: c7h14ooh1-3 + species[69] = +2.72290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + + 1.72928878e-09 * T3 - 1.00428326e-13 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 37: c2h5o - species[37] = +4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4; - // species 55: nc3h7coch2 - species[55] = +9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + - 1.52671514e-08 * T3 - 2.49221047e-12 * T4; - // species 70: c7h14ooh2-3 - species[70] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 71: c7h14ooh2-4 - species[71] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 72: c7h14ooh3-2 - species[72] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 73: c7h14ooh3-4 - species[73] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 74: c7h14ooh3-5 - species[74] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 75: c7h14ooh4-2 - species[75] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - // species 76: c7h14ooh4-3 - species[76] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + species[15] = -2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4; } else { - // species 37: c2h5o - species[37] = +7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4; - // species 55: nc3h7coch2 - species[55] = +1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + - 1.14656816e-09 * T3 - 6.66712722e-14 * T4; - // species 70: c7h14ooh2-3 - species[70] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 71: c7h14ooh2-4 - species[71] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 72: c7h14ooh3-2 - species[72] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 73: c7h14ooh3-4 - species[73] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 74: c7h14ooh3-5 - species[74] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 75: c7h14ooh4-2 - species[75] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - // species 76: c7h14ooh4-3 - species[76] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 15: c2h6 + species[15] = +6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4; } // species with midpoint at T=1385 kelvin @@ -1891,43 +1722,21 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.16558071e-09 * T3 - 6.79885609e-14 * T4; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - } else { - // species 40: c2h3co - species[40] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 41: c2h3cho - species[41] = +2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4; - } else { - // species 41: c2h3cho - species[41] = +1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4; - } - - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; - // species 53: nc3h7co - species[53] = +2.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + - 5.48873888e-09 * T3 - 5.35864183e-13 * T4; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = +2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4; + // species 86: nc7ket42 + species[86] = +2.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + + 2.79772916e-08 * T3 - 4.74244431e-12 * T4; } else { - // species 42: c3h5o - species[42] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; - // species 53: nc3h7co - species[53] = +1.30026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + - 8.65670629e-10 * T3 - 5.02255667e-14 * T4; + // species 51: nc4ket13 + species[51] = +1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4; + // species 86: nc7ket42 + species[86] = +2.86572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + + 1.75895000e-09 * T3 - 1.02891960e-13 * T4; } // species with midpoint at T=1387 kelvin @@ -1953,100 +1762,265 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.75226159e-09 * T3 - 1.02520451e-13 * T4; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = +1.94106276e+00 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + - 8.63568881e-09 * T3 - 8.42841994e-13 * T4; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 + species[26] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4; + // species 65: c7h15o2-1 + species[65] = +1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + 2.03574689e-08 * T3 - 3.06460336e-12 * T4; + // species 77: c7h14ooh1-3o2 + species[77] = +1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + + 3.23649093e-08 * T3 - 5.45850472e-12 * T4; + // species 83: nc7ket13 + species[83] = +2.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + + 2.67820400e-08 * T3 - 4.36392181e-12 * T4; } else { - // species 45: c4h8ooh1-3 - species[45] = +1.76442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + - 1.02246571e-09 * T3 - 5.94304735e-14 * T4; + // species 26: c3h6 + species[26] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4; + // species 65: c7h15o2-1 + species[65] = +2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + + 1.89360806e-09 * T3 - 1.10354125e-13 * T4; + // species 77: c7h14ooh1-3o2 + species[77] = +3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + + 1.86060347e-09 * T3 - 1.08851012e-13 * T4; + // species 83: nc7ket13 + species[83] = +2.90744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + + 1.73053608e-09 * T3 - 1.01161699e-13 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 47: c3h5-a - species[47] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 37: c2h5o + species[37] = +4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4; + // species 55: nc3h7coch2 + species[55] = +9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + 1.52671514e-08 * T3 - 2.49221047e-12 * T4; + // species 70: c7h14ooh2-3 + species[70] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 71: c7h14ooh2-4 + species[71] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 72: c7h14ooh3-2 + species[72] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 73: c7h14ooh3-4 + species[73] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 74: c7h14ooh3-5 + species[74] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 75: c7h14ooh4-2 + species[75] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species 76: c7h14ooh4-3 + species[76] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; } else { - // species 47: c3h5-a - species[47] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + // species 37: c2h5o + species[37] = +7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + 5.94414105e-10 * T3 - 3.43894538e-14 * T4; + // species 55: nc3h7coch2 + species[55] = +1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + 1.14656816e-09 * T3 - 6.66712722e-14 * T4; + // species 70: c7h14ooh2-3 + species[70] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 71: c7h14ooh2-4 + species[71] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 72: c7h14ooh3-2 + species[72] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 73: c7h14ooh3-4 + species[73] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 74: c7h14ooh3-5 + species[74] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 75: c7h14ooh4-2 + species[75] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 76: c7h14ooh4-3 + species[76] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4; - // species 86: nc7ket42 - species[86] = +2.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + - 2.79772916e-08 * T3 - 4.74244431e-12 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 39: ch3o2h + species[39] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species 59: c7h15-1 + species[59] = -4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + 1.56549308e-08 * T3 - 1.96616227e-12 * T4; + // species 63: c7h14-2 + species[63] = -1.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + + 1.58569009e-08 * T3 - 2.05346433e-12 * T4; + // species 66: c7h15o2-2 + species[66] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 67: c7h15o2-3 + species[67] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 68: c7h15o2-4 + species[68] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = +1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4; } else { - // species 51: nc4ket13 - species[51] = +1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4; - // species 86: nc7ket42 - species[86] = +2.86572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + - 1.75895000e-09 * T3 - 1.02891960e-13 * T4; + // species 11: ho2 + species[11] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 39: ch3o2h + species[39] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 59: c7h15-1 + species[59] = +2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + 1.72067148e-09 * T3 - 9.96366999e-14 * T4; + // species 63: c7h14-2 + species[63] = +2.06192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + + 1.65827662e-09 * T3 - 9.59911785e-14 * T4; + // species 66: c7h15o2-2 + species[66] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 67: c7h15o2-3 + species[67] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 68: c7h15o2-4 + species[68] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = +3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4; - // species 69: c7h14ooh1-3 - species[69] = +1.11146206e+00 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + - 1.78890094e-08 * T3 - 2.22260206e-12 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4; + // species 58: nc7h16 + species[58] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; } else { - // species 54: c2h5coch2 - species[54] = +1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4; - // species 69: c7h14ooh1-3 - species[69] = +2.72290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + - 1.72928878e-09 * T3 - 1.00428326e-13 * T4; + // species 32: ch3coch2 + species[32] = +1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4; + // species 58: nc7h16 + species[58] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = +1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4; - } else { - // species 56: nc4h9cho - species[56] = +1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = -3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + 1.05403914e-08 * T3 - 1.60059854e-12 * T4; + // species 30: c4h8-1 + species[30] = -8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4; + // species 35: c5h9 + species[35] = -1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4; + // species 36: c5h10-1 + species[36] = -1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4; + // species 64: c7h14-3 + species[64] = -2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + 1.87705822e-08 * T3 - 2.67571220e-12 * T4; + } else { + // species 29: c4h7 + species[29] = +1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + 8.45941053e-10 * T3 - 4.89772739e-14 * T4; + // species 30: c4h8-1 + species[30] = +1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + 9.54652959e-10 * T3 - 5.53089641e-14 * T4; + // species 35: c5h9 + species[35] = +1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + 1.09607133e-09 * T3 - 6.35322208e-14 * T4; + // species 36: c5h10-1 + species[36] = +1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4; + // species 64: c7h14-3 + species[64] = +2.06822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + + 1.66690260e-09 * T3 - 9.65810393e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = +2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4; - // species 60: c7h15-2 - species[60] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; - // species 61: c7h15-3 - species[61] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; - // species 62: c7h15-4 - species[62] = -3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 41: c2h3cho + species[41] = +2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4; } else { - // species 57: nc4h9co - species[57] = +1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4; - // species 60: c7h15-2 - species[60] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; - // species 61: c7h15-3 - species[61] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; - // species 62: c7h15-4 - species[62] = +2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4; + // species 41: c2h3cho + species[41] = +1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4; + } + + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + species[31] = -4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + 1.09786472e-08 * T3 - 1.62010664e-12 * T4; + // species 43: c4h7o + species[43] = -1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + 1.70589279e-08 * T3 - 2.65635180e-12 * T4; + // species 81: c7h14o1-3 + species[81] = -5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4; + } else { + // species 31: pc4h9 + species[31] = +1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + 1.02375136e-09 * T3 - 5.92529707e-14 * T4; + // species 43: c4h7o + species[43] = +1.53137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + + 7.39574839e-10 * T3 - 4.26140814e-14 * T4; + // species 81: c7h14o1-3 + species[81] = +2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 47: c3h5-a + species[47] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + } else { + // species 47: c3h5-a + species[47] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + } else { + // species 27: c4h6 + species[27] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; } // species with midpoint at T=1399 kelvin @@ -2059,6 +2033,28 @@ cp_R(amrex::Real* species, const amrex::Real T) species[82] = +2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + 1.73573658e-09 * T3 - 1.00813215e-13 * T4; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + } else { + // species 25: c3h4-a + species[25] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + } else { + // species 40: c2h3co + species[40] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + } } // compute the g/(RT) at the given temperature @@ -2071,13 +2067,13 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - + 2.501044220000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 1: h2 species[1] = -1.012521000000000e+03 * invT + 6.592218000000000e+00 - 3.298124000000000e+00 * logT - 4.124721000000000e-04 * T + @@ -2209,11 +2205,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 6.605369999999999e-07 * T2 - 4.701262500000001e-10 * T3 + 1.222427500000000e-13 * T4; } else { - // species 0: h - species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 1: h2 species[1] = -8.350340000000000e+02 * invT + 4.346533000000000e+00 - 2.991423000000000e+00 * logT - 3.500322000000000e-04 * T + @@ -2361,117 +2352,177 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.102400800000000e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - - 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + - 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - - 7.556995600000000e-15 * T4; - // species 39: ch3o2h - species[39] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - - 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + - 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + - 2.059151110000000e-14 * T4; - // species 59: c7h15-1 - species[59] = -1.045902230000000e+03 * invT - 3.515597150599999e+01 + - 4.995704060000000e-01 * logT - 4.044132335000000e-02 * T + - 8.342212566666667e-06 * T2 - 1.304577566666667e-09 * T3 + - 9.830811350000000e-14 * T4; - // species 63: c7h14-2 - species[63] = -1.173623590000000e+04 * invT - 3.715243979000000e+01 + - 1.165332790000000e+00 * logT - 3.952199030000000e-02 * T + - 8.268361100000000e-06 * T2 - 1.321408408333333e-09 * T3 + - 1.026732165000000e-13 * T4; - // species 66: c7h15o2-2 - species[66] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; - // species 67: c7h15o2-3 - species[67] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; - // species 68: c7h15o2-4 - species[68] = -2.157952540000000e+04 * invT - 3.189860898300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - - 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + - 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + - 3.141753445000000e-13 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - - 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + - 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + - 3.141753445000000e-13 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - - 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + - 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + - 3.141753445000000e-13 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = -5.696630630000000e+03 * invT - 1.066269604000000e+01 - + 2.933139460000000e+00 * logT - 1.237139555000000e-02 * T + + 2.020366716666667e-06 * T2 - 1.955842066666667e-10 * T3 + + 2.634216690000000e-15 * T4; } else { - // species 11: ho2 - species[11] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - - 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + - 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + - 3.582000540000000e-16 * T4; - // species 39: ch3o2h - species[39] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - - 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + - 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + - 1.253460730000000e-15 * T4; - // species 59: c7h15-1 - species[59] = -9.209382210000000e+03 * invT + 1.082895020000000e+02 - - 2.179407090000000e+01 * logT - 1.631401215000000e-02 * T + - 1.852304066666667e-06 * T2 - 1.433892900000000e-10 * T3 + - 4.981834995000000e-15 * T4; - // species 63: c7h14-2 - species[63] = -1.967131620000000e+04 * invT + 1.028711434000000e+02 - - 2.061920470000000e+01 * logT - 1.574264955000000e-02 * T + - 1.786034283333333e-06 * T2 - 1.381897183333333e-10 * T3 + - 4.799558925000000e-15 * T4; - // species 66: c7h15o2-2 - species[66] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; - // species 67: c7h15o2-3 - species[67] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; - // species 68: c7h15o2-4 - species[68] = -3.068420950000000e+04 * invT + 1.321506090000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - - 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + - 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + - 5.321720950000000e-15 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - - 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + - 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + - 5.321720950000000e-15 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - - 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + - 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + - 5.321720950000000e-15 * T4; + // species 34: c2h5co + species[34] = -8.472922830000000e+03 * invT + 3.480233957000000e+01 - + 9.878819970000000e+00 * logT - 5.875783800000000e-03 * T + + 6.676915383333333e-07 * T2 - 5.173755141666667e-11 * T3 + + 1.799176125000000e-15 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = -1.123455340000000e+04 * invT - 2.119016043440000e+01 + - 2.528543440000000e-02 * logT - 1.203823770000000e-02 * T + - 1.864891200000000e-06 * T2 - 1.736174175000000e-10 * T3 + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = -4.343159620000000e+03 * invT - 2.208198434000000e+01 - + 1.941062760000000e+00 * logT - 2.593946755000000e-02 * T + + 5.173528050000000e-06 * T2 - 7.196407341666667e-10 * T3 + + 4.214209970000000e-14 * T4; + } else { + // species 45: c4h8ooh1-3 + species[45] = -1.018592800000000e+04 * invT + 7.935579830000000e+01 - + 1.764421700000000e+01 * logT - 9.585326800000000e-03 * T + + 1.095281068333333e-06 * T2 - 8.520547583333334e-11 * T3 + + 2.971523675000000e-15 * T4; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = -2.422601370000000e+04 * invT - 1.395225036000000e+01 - + 2.163084440000000e+00 * logT - 1.477506320000000e-02 * T + + 2.540770866666666e-06 * T2 - 2.912532891666666e-10 * T3 + + 1.194483135000000e-14 * T4; + // species 52: nc3h7cho + species[52] = -2.710321940000000e+04 * invT - 1.728269781000000e+01 - + 1.874159590000000e+00 * logT - 2.096201575000000e-02 * T + + 3.919146316666667e-06 * T2 - 5.224280608333334e-10 * T3 + + 3.047219540000000e-14 * T4; + } else { + // species 33: c2h5cho + species[33] = -2.741431350000000e+04 * invT + 3.877745380000000e+01 - + 1.024276950000000e+01 * logT - 6.982099450000000e-03 * T + + 7.937466683333333e-07 * T2 - 6.150880883333334e-11 * T3 + + 2.138797515000000e-15 * T4; + // species 52: nc3h7cho + species[52] = -3.158453480000000e+04 * invT + 5.877782960000000e+01 - + 1.359880680000000e+01 * logT - 9.082623700000000e-03 * T + + 1.029740763333333e-06 * T2 - 7.966501733333333e-11 * T3 + + 2.767214790000000e-15 * T4; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - + 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + + 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + + 2.099272810000000e-14 * T4; + // species 53: nc3h7co + species[53] = -8.580508879999999e+03 * invT - 1.381232674000000e+01 - + 2.672568260000000e+00 * logT - 1.855994125000000e-02 * T + + 3.447714316666666e-06 * T2 - 4.573949066666667e-10 * T3 + + 2.679320915000000e-14 * T4; + } else { + // species 42: c3h5o + species[42] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - + 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + + 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + + 1.692789615000000e-15 * T4; + // species 53: nc3h7co + species[53] = -1.255233850000000e+04 * invT + 5.326348460000000e+01 - + 1.300263310000000e+01 * logT - 8.155243850000000e-03 * T + + 9.294048316666667e-07 * T2 - 7.213921908333333e-11 * T3 + + 2.511278335000000e-15 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = -2.998410250000000e+04 * invT - 2.053151508000000e+01 - + 1.596634720000000e+00 * logT - 2.717707080000000e-02 * T + + 5.350344183333334e-06 * T2 - 7.798112991666667e-10 * T3 + + 5.334446600000001e-14 * T4; + } else { + // species 56: nc4h9cho + species[56] = -3.568260800000000e+04 * invT + 7.770284749999999e+01 - + 1.679651630000000e+01 * logT - 1.128422595000000e-02 * T + + 1.279385980000000e-06 * T2 - 9.897447416666666e-11 * T3 + + 3.437727770000000e-15 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = -1.146755410000000e+04 * invT - 1.683428552000000e+01 - + 2.435302380000000e+00 * logT - 2.468411880000000e-02 * T + + 4.831384700000000e-06 * T2 - 7.023865100000001e-10 * T3 + + 4.841435860000000e-14 * T4; + // species 60: c7h15-2 + species[60] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + // species 61: c7h15-3 + species[61] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + // species 62: c7h15-4 + species[62] = -2.356053030000000e+03 * invT - 3.308058457670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + } else { + // species 57: nc4h9co + species[57] = -1.665377520000000e+04 * invT + 7.207265180000000e+01 - + 1.617829390000000e+01 * logT - 1.039959600000000e-02 * T + + 1.186313153333333e-06 * T2 - 9.213331249999999e-11 * T3 + + 3.208485935000000e-15 * T4; + // species 60: c7h15-2 + species[60] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; + // species 61: c7h15-3 + species[61] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; + // species 62: c7h15-4 + species[62] = -1.058736160000000e+04 * invT + 1.075473312000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = -9.507965050000001e+03 * invT - 1.843052554000000e+01 - + 1.540138560000000e+00 * logT - 2.197431290000000e-02 * T + + 4.950040350000000e-06 * T2 - 8.791276083333333e-10 * T3 + + 7.929938449999999e-14 * T4; + // species 69: c7h14ooh1-3 + species[69] = -1.298683140000000e+04 * invT - 3.180854314000000e+01 - + 1.111462060000000e+00 * logT - 4.457976960000000e-02 * T + + 9.455873033333333e-06 * T2 - 1.490750783333333e-09 * T3 + + 1.111301030000000e-13 * T4; + } else { + // species 54: c2h5coch2 + species[54] = -1.412849510000000e+04 * invT + 6.292316490000000e+01 - + 1.420987380000000e+01 * logT - 7.893322950000000e-03 * T + + 9.175486383333333e-07 * T2 - 7.215587833333333e-11 * T3 + + 2.534566645000000e-15 * T4; + // species 69: c7h14ooh1-3 + species[69] = -2.249770700000000e+04 * invT + 1.361308062000000e+02 - + 2.722902220000000e+01 * logT - 1.624609505000000e-02 * T + + 1.854329300000000e-06 * T2 - 1.441073983333333e-10 * T3 + + 5.021416300000000e-15 * T4; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + species[15] = -1.123455340000000e+04 * invT - 2.119016043440000e+01 + + 2.528543440000000e-02 * logT - 1.203823770000000e-02 * T + + 1.864891200000000e-06 * T2 - 1.736174175000000e-10 * T3 + 2.649343080000000e-15 * T4; } else { // species 15: c2h6 @@ -2481,19 +2532,89 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.994508660000000e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - - 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + - 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - - 8.645655000000001e-14 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = -6.843942590000000e+02 * invT - 9.018341400000001e-01 - + 4.261469060000000e+00 * logT - 5.043679950000000e-03 * T + + 5.358436400000000e-07 * T2 - 1.745077225000000e-11 * T3 - + 2.091695515000000e-15 * T4; + // species 46: pc4h9o2 + species[46] = -1.083581030000000e+04 * invT - 1.940667840000000e+01 - + 1.943636500000000e+00 * logT - 2.577565815000000e-02 * T + + 5.471406666666667e-06 * T2 - 9.422071666666667e-10 * T3 + + 8.505930300000000e-14 * T4; } else { - // species 25: c3h4-a - species[25] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - - 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + - 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - - 2.544790500000000e-15 * T4; + // species 38: ch3o2 + species[38] = -1.535748380000000e+03 * invT + 1.067751777000000e+01 - + 5.957878910000000e+00 * logT - 3.953643130000000e-03 * T + + 4.470770566666667e-07 * T2 - 3.449094475000000e-11 * T3 + + 1.195036650000000e-15 * T4; + // species 46: pc4h9o2 + species[46] = -1.601460540000000e+04 * invT + 6.982339730000000e+01 - + 1.578454480000000e+01 * logT - 1.076054550000000e-02 * T + + 1.241515028333333e-06 * T2 - 9.713172583333334e-11 * T3 + + 3.399428045000000e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = -4.010658780000000e+04 * invT - 1.605837439000000e+01 - + 2.748834610000000e+00 * logT - 2.934683725000000e-02 * T + + 7.493431583333333e-06 * T2 - 1.526667750000000e-09 * T3 + + 1.558826845000000e-13 * T4; + // species 86: nc7ket42 + species[86] = -5.275868300000000e+04 * invT - 2.302312952000000e+01 - + 2.322697380000000e+00 * logT - 4.725800745000000e-02 * T + + 1.165095298333333e-05 * T2 - 2.331440966666667e-09 * T3 + + 2.371222155000000e-13 * T4; + } else { + // species 51: nc4ket13 + species[51] = -4.595888510000000e+04 * invT + 9.133359020000000e+01 - + 1.964308080000000e+01 * logT - 9.047028299999999e-03 * T + + 1.055105386666667e-06 * T2 - 8.315503325000001e-11 * T3 + + 2.925382290000000e-15 * T4; + // species 86: nc7ket42 + species[86] = -6.202529880000000e+04 * invT + 1.447925427000000e+02 - + 2.865728670000000e+01 * logT - 1.607839540000000e-02 * T + + 1.866026166666667e-06 * T2 - 1.465791666666667e-10 * T3 + + 5.144598000000000e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = -2.373914900000000e+04 * invT - 2.161314602000000e+01 - + 2.224007280000000e+00 * logT - 3.524973100000000e-02 * T + + 9.449647116666666e-06 * T2 - 2.021897925000000e-09 * T3 + + 2.148577295000000e-13 * T4; + // species 84: nc7ket24 + species[84] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - + 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + + 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + + 2.193640630000000e-13 * T4; + // species 85: nc7ket35 + species[85] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - + 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + + 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + + 2.193640630000000e-13 * T4; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = -3.054682770000000e+04 * invT + 1.055910085000000e+02 - + 2.232440150000000e+01 * logT - 1.027373875000000e-02 * T + + 1.198460580000000e-06 * T2 - 9.446794666666667e-11 * T3 + + 3.323721915000000e-15 * T4; + // species 84: nc7ket24 + species[84] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - + 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + + 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + + 5.126022550000000e-15 * T4; + // species 85: nc7ket35 + species[85] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - + 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + + 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + + 5.126022550000000e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -2541,176 +2662,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.058084950000000e-15 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + - 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + - 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + - 1.785792535000000e-13 * T4; - } else { - // species 27: c4h6 - species[27] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - - 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + - 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + - 2.117431015000000e-15 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = +1.499335910000000e+04 * invT - 2.708007795200000e+01 + - 3.505083520000000e-01 * logT - 2.132556215000000e-02 * T + - 4.849656216666667e-06 * T2 - 8.783659500000000e-10 * T3 + - 8.002992699999999e-14 * T4; - // species 30: c4h8-1 - species[30] = -1.578750350000000e+03 * invT - 3.033979568900000e+01 + - 8.313720890000000e-01 * logT - 2.262904890000000e-02 * T + - 4.894309316666667e-06 * T2 - 8.351702999999999e-10 * T3 + - 7.159584000000000e-14 * T4; - // species 35: c5h9 - species[35] = +1.255898240000000e+04 * invT - 3.402426990000000e+01 + - 1.380139500000000e+00 * logT - 2.788042435000000e-02 * T + - 6.169065466666666e-06 * T2 - 1.057365841666667e-09 * T3 + - 8.926941750000000e-14 * T4; - // species 36: c5h10-1 - species[36] = -4.465466660000000e+03 * invT - 3.333621381000000e+01 + - 1.062234810000000e+00 * logT - 2.871091470000000e-02 * T + - 6.241448166666667e-06 * T2 - 1.061374908333333e-09 * T3 + - 8.980489449999999e-14 * T4; - // species 64: c7h14-3 - species[64] = -1.151410290000000e+04 * invT - 4.226189654000000e+01 + - 2.030269940000000e+00 * logT - 4.131621885000000e-02 * T + - 9.091907850000000e-06 * T2 - 1.564215183333333e-09 * T3 + - 1.337856100000000e-13 * T4; - } else { - // species 29: c4h7 - species[29] = +1.090419370000000e+04 * invT + 4.676965930000000e+01 - - 1.121035780000000e+01 * logT - 8.024159800000000e-03 * T + - 9.108371533333334e-07 * T2 - 7.049508775000000e-11 * T3 + - 2.448863695000000e-15 * T4; - // species 30: c4h8-1 - species[30] = -5.978710380000000e+03 * invT + 4.778781060000000e+01 - - 1.135086680000000e+01 * logT - 9.030893850000001e-03 * T + - 1.026821715000000e-06 * T2 - 7.955441325000001e-11 * T3 + - 2.765448205000000e-15 * T4; - // species 35: c5h9 - species[35] = +7.004961350000000e+03 * invT + 6.563622270000000e+01 - - 1.418604540000000e+01 * logT - 1.035644495000000e-02 * T + - 1.178267695000000e-06 * T2 - 9.133927750000000e-11 * T3 + - 3.176611040000000e-15 * T4; - // species 36: c5h10-1 - species[36] = -1.008982050000000e+04 * invT + 6.695354750000000e+01 - - 1.458515390000000e+01 * logT - 1.120362355000000e-02 * T + - 1.272246708333333e-06 * T2 - 9.849080500000001e-11 * T3 + - 3.421925695000000e-15 * T4; - // species 64: c7h14-3 - species[64] = -1.964506040000000e+04 * invT + 1.032057752000000e+02 - - 2.068227500000000e+01 * logT - 1.576943145000000e-02 * T + - 1.792853583333333e-06 * T2 - 1.389085500000000e-10 * T3 + - 4.829051965000000e-15 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = +7.689452480000000e+03 * invT - 2.912305292500000e+01 + - 4.377797250000000e-01 * logT - 2.394861820000000e-02 * T + - 5.233719316666667e-06 * T2 - 9.148872666666667e-10 * T3 + - 8.100533200000001e-14 * T4; - // species 43: c4h7o - species[43] = +4.850903260000000e+03 * invT - 3.631744782000000e+01 + - 1.606191920000000e+00 * logT - 2.792813410000000e-02 * T + - 7.259929450000000e-06 * T2 - 1.421577325000000e-09 * T3 + - 1.328175900000000e-13 * T4; - // species 81: c7h14o1-3 - species[81] = -2.442922870000000e+04 * invT - 6.197721270000000e+01 + - 5.500364500000000e+00 * logT - 5.007754400000000e-02 * T + - 1.216559761666667e-05 * T2 - 2.327868916666667e-09 * T3 + - 2.211228480000000e-13 * T4; - } else { - // species 31: pc4h9 - species[31] = +3.172319420000000e+03 * invT + 5.149359040000000e+01 - - 1.215100820000000e+01 * logT - 9.715535850000000e-03 * T + - 1.102629916666667e-06 * T2 - 8.531261333333333e-11 * T3 + - 2.962648535000000e-15 * T4; - // species 43: c4h7o - species[43] = -7.293428840000000e+02 * invT + 7.060756390000000e+01 - - 1.531377800000000e+01 * logT - 7.171350850000000e-03 * T + - 8.027091950000000e-07 * T2 - 6.163123658333333e-11 * T3 + - 2.130704070000000e-15 * T4; - // species 81: c7h14o1-3 - species[81] = -3.415914190000000e+04 * invT + 1.173265479000000e+02 - - 2.269189160000000e+01 * logT - 1.662552360000000e-02 * T + - 1.907629416666667e-06 * T2 - 1.487129458333333e-10 * T3 + - 5.192055600000000e-15 * T4; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = -5.372332610000000e+03 * invT - 1.600124893000000e+01 - - 1.803391870000000e+00 * logT - 1.507035425000000e-02 * T + - 3.225092533333333e-06 * T2 - 5.318325283333333e-10 * T3 + - 4.330515900000000e-14 * T4; - // species 58: nc7h16 - species[58] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + - 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + - 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + - 1.011974625000000e-13 * T4; - } else { - // species 32: ch3coch2 - species[32] = -8.443804620000001e+03 * invT + 3.815011950000000e+01 - - 1.023039750000000e+01 * logT - 5.824708050000000e-03 * T + - 6.683425616666666e-07 * T2 - 5.210043716666667e-11 * T3 + - 1.818921810000000e-15 * T4; - // species 58: nc7h16 - species[58] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - - 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + - 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + - 5.306513300000000e-15 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = -2.422601370000000e+04 * invT - 1.395225036000000e+01 - - 2.163084440000000e+00 * logT - 1.477506320000000e-02 * T + - 2.540770866666666e-06 * T2 - 2.912532891666666e-10 * T3 + - 1.194483135000000e-14 * T4; - // species 52: nc3h7cho - species[52] = -2.710321940000000e+04 * invT - 1.728269781000000e+01 - - 1.874159590000000e+00 * logT - 2.096201575000000e-02 * T + - 3.919146316666667e-06 * T2 - 5.224280608333334e-10 * T3 + - 3.047219540000000e-14 * T4; - } else { - // species 33: c2h5cho - species[33] = -2.741431350000000e+04 * invT + 3.877745380000000e+01 - - 1.024276950000000e+01 * logT - 6.982099450000000e-03 * T + - 7.937466683333333e-07 * T2 - 6.150880883333334e-11 * T3 + - 2.138797515000000e-15 * T4; - // species 52: nc3h7cho - species[52] = -3.158453480000000e+04 * invT + 5.877782960000000e+01 - - 1.359880680000000e+01 * logT - 9.082623700000000e-03 * T + - 1.029740763333333e-06 * T2 - 7.966501733333333e-11 * T3 + - 2.767214790000000e-15 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = -5.696630630000000e+03 * invT - 1.066269604000000e+01 - - 2.933139460000000e+00 * logT - 1.237139555000000e-02 * T + - 2.020366716666667e-06 * T2 - 1.955842066666667e-10 * T3 + - 2.634216690000000e-15 * T4; - } else { - // species 34: c2h5co - species[34] = -8.472922830000000e+03 * invT + 3.480233957000000e+01 - - 9.878819970000000e+00 * logT - 5.875783800000000e-03 * T + - 6.676915383333333e-07 * T2 - 5.173755141666667e-11 * T3 + - 1.799176125000000e-15 * T4; - } - // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o @@ -2806,47 +2757,192 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.139347250000000e-15 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = -6.843942590000000e+02 * invT - 9.018341400000001e-01 - - 4.261469060000000e+00 * logT - 5.043679950000000e-03 * T + - 5.358436400000000e-07 * T2 - 1.745077225000000e-11 * T3 - - 2.091695515000000e-15 * T4; - // species 46: pc4h9o2 - species[46] = -1.083581030000000e+04 * invT - 1.940667840000000e+01 - - 1.943636500000000e+00 * logT - 2.577565815000000e-02 * T + - 5.471406666666667e-06 * T2 - 9.422071666666667e-10 * T3 + - 8.505930300000000e-14 * T4; - } else { - // species 38: ch3o2 - species[38] = -1.535748380000000e+03 * invT + 1.067751777000000e+01 - - 5.957878910000000e+00 * logT - 3.953643130000000e-03 * T + - 4.470770566666667e-07 * T2 - 3.449094475000000e-11 * T3 + - 1.195036650000000e-15 * T4; - // species 46: pc4h9o2 - species[46] = -1.601460540000000e+04 * invT + 6.982339730000000e+01 - - 1.578454480000000e+01 * logT - 1.076054550000000e-02 * T + - 1.241515028333333e-06 * T2 - 9.713172583333334e-11 * T3 + - 3.399428045000000e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - - 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + - 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + - 1.439857650000000e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - + 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + + 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - + 7.556995600000000e-15 * T4; + // species 39: ch3o2h + species[39] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - + 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + + 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + + 2.059151110000000e-14 * T4; + // species 59: c7h15-1 + species[59] = -1.045902230000000e+03 * invT - 3.515597150599999e+01 + + 4.995704060000000e-01 * logT - 4.044132335000000e-02 * T + + 8.342212566666667e-06 * T2 - 1.304577566666667e-09 * T3 + + 9.830811350000000e-14 * T4; + // species 63: c7h14-2 + species[63] = -1.173623590000000e+04 * invT - 3.715243979000000e+01 + + 1.165332790000000e+00 * logT - 3.952199030000000e-02 * T + + 8.268361100000000e-06 * T2 - 1.321408408333333e-09 * T3 + + 1.026732165000000e-13 * T4; + // species 66: c7h15o2-2 + species[66] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + // species 67: c7h15o2-3 + species[67] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + // species 68: c7h15o2-4 + species[68] = -2.157952540000000e+04 * invT - 3.189860898300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - + 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + + 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + + 3.141753445000000e-13 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - + 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + + 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + + 3.141753445000000e-13 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = -3.463047880000000e+04 * invT - 3.021321351000000e+01 - + 1.409124790000000e+00 * logT - 5.536041700000000e-02 * T + + 1.451963458333333e-05 * T2 - 3.030522908333333e-09 * T3 + + 3.141753445000000e-13 * T4; } else { - // species 40: c2h3co - species[40] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - - 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + - 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + - 1.184894905000000e-15 * T4; - } - - // species with midpoint at T=1393 kelvin + // species 11: ho2 + species[11] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - + 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + + 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + + 3.582000540000000e-16 * T4; + // species 39: ch3o2h + species[39] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - + 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + + 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + + 1.253460730000000e-15 * T4; + // species 59: c7h15-1 + species[59] = -9.209382210000000e+03 * invT + 1.082895020000000e+02 - + 2.179407090000000e+01 * logT - 1.631401215000000e-02 * T + + 1.852304066666667e-06 * T2 - 1.433892900000000e-10 * T3 + + 4.981834995000000e-15 * T4; + // species 63: c7h14-2 + species[63] = -1.967131620000000e+04 * invT + 1.028711434000000e+02 - + 2.061920470000000e+01 * logT - 1.574264955000000e-02 * T + + 1.786034283333333e-06 * T2 - 1.381897183333333e-10 * T3 + + 4.799558925000000e-15 * T4; + // species 66: c7h15o2-2 + species[66] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + // species 67: c7h15o2-3 + species[67] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + // species 68: c7h15o2-4 + species[68] = -3.068420950000000e+04 * invT + 1.321506090000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - + 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + + 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + + 5.321720950000000e-15 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - + 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + + 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + + 5.321720950000000e-15 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = -4.528730030000000e+04 * invT + 1.688115396000000e+02 - + 3.283582960000000e+01 * logT - 1.663836425000000e-02 * T + + 1.930554750000000e-06 * T2 - 1.516321983333333e-10 * T3 + + 5.321720950000000e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = -5.372332610000000e+03 * invT - 1.600124893000000e+01 - + 1.803391870000000e+00 * logT - 1.507035425000000e-02 * T + + 3.225092533333333e-06 * T2 - 5.318325283333333e-10 * T3 + + 4.330515900000000e-14 * T4; + // species 58: nc7h16 + species[58] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + + 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + + 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + + 1.011974625000000e-13 * T4; + } else { + // species 32: ch3coch2 + species[32] = -8.443804620000001e+03 * invT + 3.815011950000000e+01 - + 1.023039750000000e+01 * logT - 5.824708050000000e-03 * T + + 6.683425616666666e-07 * T2 - 5.210043716666667e-11 * T3 + + 1.818921810000000e-15 * T4; + // species 58: nc7h16 + species[58] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - + 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + + 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + + 5.306513300000000e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = +1.499335910000000e+04 * invT - 2.708007795200000e+01 + + 3.505083520000000e-01 * logT - 2.132556215000000e-02 * T + + 4.849656216666667e-06 * T2 - 8.783659500000000e-10 * T3 + + 8.002992699999999e-14 * T4; + // species 30: c4h8-1 + species[30] = -1.578750350000000e+03 * invT - 3.033979568900000e+01 + + 8.313720890000000e-01 * logT - 2.262904890000000e-02 * T + + 4.894309316666667e-06 * T2 - 8.351702999999999e-10 * T3 + + 7.159584000000000e-14 * T4; + // species 35: c5h9 + species[35] = +1.255898240000000e+04 * invT - 3.402426990000000e+01 + + 1.380139500000000e+00 * logT - 2.788042435000000e-02 * T + + 6.169065466666666e-06 * T2 - 1.057365841666667e-09 * T3 + + 8.926941750000000e-14 * T4; + // species 36: c5h10-1 + species[36] = -4.465466660000000e+03 * invT - 3.333621381000000e+01 + + 1.062234810000000e+00 * logT - 2.871091470000000e-02 * T + + 6.241448166666667e-06 * T2 - 1.061374908333333e-09 * T3 + + 8.980489449999999e-14 * T4; + // species 64: c7h14-3 + species[64] = -1.151410290000000e+04 * invT - 4.226189654000000e+01 + + 2.030269940000000e+00 * logT - 4.131621885000000e-02 * T + + 9.091907850000000e-06 * T2 - 1.564215183333333e-09 * T3 + + 1.337856100000000e-13 * T4; + } else { + // species 29: c4h7 + species[29] = +1.090419370000000e+04 * invT + 4.676965930000000e+01 - + 1.121035780000000e+01 * logT - 8.024159800000000e-03 * T + + 9.108371533333334e-07 * T2 - 7.049508775000000e-11 * T3 + + 2.448863695000000e-15 * T4; + // species 30: c4h8-1 + species[30] = -5.978710380000000e+03 * invT + 4.778781060000000e+01 - + 1.135086680000000e+01 * logT - 9.030893850000001e-03 * T + + 1.026821715000000e-06 * T2 - 7.955441325000001e-11 * T3 + + 2.765448205000000e-15 * T4; + // species 35: c5h9 + species[35] = +7.004961350000000e+03 * invT + 6.563622270000000e+01 - + 1.418604540000000e+01 * logT - 1.035644495000000e-02 * T + + 1.178267695000000e-06 * T2 - 9.133927750000000e-11 * T3 + + 3.176611040000000e-15 * T4; + // species 36: c5h10-1 + species[36] = -1.008982050000000e+04 * invT + 6.695354750000000e+01 - + 1.458515390000000e+01 * logT - 1.120362355000000e-02 * T + + 1.272246708333333e-06 * T2 - 9.849080500000001e-11 * T3 + + 3.421925695000000e-15 * T4; + // species 64: c7h14-3 + species[64] = -1.964506040000000e+04 * invT + 1.032057752000000e+02 - + 2.068227500000000e+01 * logT - 1.576943145000000e-02 * T + + 1.792853583333333e-06 * T2 - 1.389085500000000e-10 * T3 + + 4.829051965000000e-15 * T4; + } + + // species with midpoint at T=1393 kelvin if (T < 1393) { // species 41: c2h3cho species[41] = -1.165215840000000e+04 * invT - 2.259547283800000e+01 - @@ -2861,79 +2957,39 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.507936455000000e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - - 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + - 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + - 2.099272810000000e-14 * T4; - // species 53: nc3h7co - species[53] = -8.580508879999999e+03 * invT - 1.381232674000000e+01 - - 2.672568260000000e+00 * logT - 1.855994125000000e-02 * T + - 3.447714316666666e-06 * T2 - 4.573949066666667e-10 * T3 + - 2.679320915000000e-14 * T4; - } else { - // species 42: c3h5o - species[42] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - - 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + - 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + - 1.692789615000000e-15 * T4; - // species 53: nc3h7co - species[53] = -1.255233850000000e+04 * invT + 5.326348460000000e+01 - - 1.300263310000000e+01 * logT - 8.155243850000000e-03 * T + - 9.294048316666667e-07 * T2 - 7.213921908333333e-11 * T3 + - 2.511278335000000e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = -2.373914900000000e+04 * invT - 2.161314602000000e+01 - - 2.224007280000000e+00 * logT - 3.524973100000000e-02 * T + - 9.449647116666666e-06 * T2 - 2.021897925000000e-09 * T3 + - 2.148577295000000e-13 * T4; - // species 84: nc7ket24 - species[84] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - - 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + - 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + - 2.193640630000000e-13 * T4; - // species 85: nc7ket35 - species[85] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - - 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + - 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + - 2.193640630000000e-13 * T4; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = -3.054682770000000e+04 * invT + 1.055910085000000e+02 - - 2.232440150000000e+01 * logT - 1.027373875000000e-02 * T + - 1.198460580000000e-06 * T2 - 9.446794666666667e-11 * T3 + - 3.323721915000000e-15 * T4; - // species 84: nc7ket24 - species[84] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - - 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + - 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + - 5.126022550000000e-15 * T4; - // species 85: nc7ket35 - species[85] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - - 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + - 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + - 5.126022550000000e-15 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = -4.343159620000000e+03 * invT - 2.208198434000000e+01 - - 1.941062760000000e+00 * logT - 2.593946755000000e-02 * T + - 5.173528050000000e-06 * T2 - 7.196407341666667e-10 * T3 + - 4.214209970000000e-14 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + species[31] = +7.689452480000000e+03 * invT - 2.912305292500000e+01 + + 4.377797250000000e-01 * logT - 2.394861820000000e-02 * T + + 5.233719316666667e-06 * T2 - 9.148872666666667e-10 * T3 + + 8.100533200000001e-14 * T4; + // species 43: c4h7o + species[43] = +4.850903260000000e+03 * invT - 3.631744782000000e+01 + + 1.606191920000000e+00 * logT - 2.792813410000000e-02 * T + + 7.259929450000000e-06 * T2 - 1.421577325000000e-09 * T3 + + 1.328175900000000e-13 * T4; + // species 81: c7h14o1-3 + species[81] = -2.442922870000000e+04 * invT - 6.197721270000000e+01 + + 5.500364500000000e+00 * logT - 5.007754400000000e-02 * T + + 1.216559761666667e-05 * T2 - 2.327868916666667e-09 * T3 + + 2.211228480000000e-13 * T4; } else { - // species 45: c4h8ooh1-3 - species[45] = -1.018592800000000e+04 * invT + 7.935579830000000e+01 - - 1.764421700000000e+01 * logT - 9.585326800000000e-03 * T + - 1.095281068333333e-06 * T2 - 8.520547583333334e-11 * T3 + - 2.971523675000000e-15 * T4; + // species 31: pc4h9 + species[31] = +3.172319420000000e+03 * invT + 5.149359040000000e+01 - + 1.215100820000000e+01 * logT - 9.715535850000000e-03 * T + + 1.102629916666667e-06 * T2 - 8.531261333333333e-11 * T3 + + 2.962648535000000e-15 * T4; + // species 43: c4h7o + species[43] = -7.293428840000000e+02 * invT + 7.060756390000000e+01 - + 1.531377800000000e+01 * logT - 7.171350850000000e-03 * T + + 8.027091950000000e-07 * T2 - 6.163123658333333e-11 * T3 + + 2.130704070000000e-15 * T4; + // species 81: c7h14o1-3 + species[81] = -3.415914190000000e+04 * invT + 1.173265479000000e+02 - + 2.269189160000000e+01 * logT - 1.662552360000000e-02 * T + + 1.907629416666667e-06 * T2 - 1.487129458333333e-10 * T3 + + 5.192055600000000e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -2951,114 +3007,19 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.719590150000000e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = -4.010658780000000e+04 * invT - 1.605837439000000e+01 - - 2.748834610000000e+00 * logT - 2.934683725000000e-02 * T + - 7.493431583333333e-06 * T2 - 1.526667750000000e-09 * T3 + - 1.558826845000000e-13 * T4; - // species 86: nc7ket42 - species[86] = -5.275868300000000e+04 * invT - 2.302312952000000e+01 - - 2.322697380000000e+00 * logT - 4.725800745000000e-02 * T + - 1.165095298333333e-05 * T2 - 2.331440966666667e-09 * T3 + - 2.371222155000000e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + + 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + + 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + + 1.785792535000000e-13 * T4; } else { - // species 51: nc4ket13 - species[51] = -4.595888510000000e+04 * invT + 9.133359020000000e+01 - - 1.964308080000000e+01 * logT - 9.047028299999999e-03 * T + - 1.055105386666667e-06 * T2 - 8.315503325000001e-11 * T3 + - 2.925382290000000e-15 * T4; - // species 86: nc7ket42 - species[86] = -6.202529880000000e+04 * invT + 1.447925427000000e+02 - - 2.865728670000000e+01 * logT - 1.607839540000000e-02 * T + - 1.866026166666667e-06 * T2 - 1.465791666666667e-10 * T3 + - 5.144598000000000e-15 * T4; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = -9.507965050000001e+03 * invT - 1.843052554000000e+01 - - 1.540138560000000e+00 * logT - 2.197431290000000e-02 * T + - 4.950040350000000e-06 * T2 - 8.791276083333333e-10 * T3 + - 7.929938449999999e-14 * T4; - // species 69: c7h14ooh1-3 - species[69] = -1.298683140000000e+04 * invT - 3.180854314000000e+01 - - 1.111462060000000e+00 * logT - 4.457976960000000e-02 * T + - 9.455873033333333e-06 * T2 - 1.490750783333333e-09 * T3 + - 1.111301030000000e-13 * T4; - } else { - // species 54: c2h5coch2 - species[54] = -1.412849510000000e+04 * invT + 6.292316490000000e+01 - - 1.420987380000000e+01 * logT - 7.893322950000000e-03 * T + - 9.175486383333333e-07 * T2 - 7.215587833333333e-11 * T3 + - 2.534566645000000e-15 * T4; - // species 69: c7h14ooh1-3 - species[69] = -2.249770700000000e+04 * invT + 1.361308062000000e+02 - - 2.722902220000000e+01 * logT - 1.624609505000000e-02 * T + - 1.854329300000000e-06 * T2 - 1.441073983333333e-10 * T3 + - 5.021416300000000e-15 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = -2.998410250000000e+04 * invT - 2.053151508000000e+01 - - 1.596634720000000e+00 * logT - 2.717707080000000e-02 * T + - 5.350344183333334e-06 * T2 - 7.798112991666667e-10 * T3 + - 5.334446600000001e-14 * T4; - } else { - // species 56: nc4h9cho - species[56] = -3.568260800000000e+04 * invT + 7.770284749999999e+01 - - 1.679651630000000e+01 * logT - 1.128422595000000e-02 * T + - 1.279385980000000e-06 * T2 - 9.897447416666666e-11 * T3 + - 3.437727770000000e-15 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = -1.146755410000000e+04 * invT - 1.683428552000000e+01 - - 2.435302380000000e+00 * logT - 2.468411880000000e-02 * T + - 4.831384700000000e-06 * T2 - 7.023865100000001e-10 * T3 + - 4.841435860000000e-14 * T4; - // species 60: c7h15-2 - species[60] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - // species 61: c7h15-3 - species[61] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - // species 62: c7h15-4 - species[62] = -2.356053030000000e+03 * invT - 3.308058457670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - } else { - // species 57: nc4h9co - species[57] = -1.665377520000000e+04 * invT + 7.207265180000000e+01 - - 1.617829390000000e+01 * logT - 1.039959600000000e-02 * T + - 1.186313153333333e-06 * T2 - 9.213331249999999e-11 * T3 + - 3.208485935000000e-15 * T4; - // species 60: c7h15-2 - species[60] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; - // species 61: c7h15-3 - species[61] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; - // species 62: c7h15-4 - species[62] = -1.058736160000000e+04 * invT + 1.075473312000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; + // species 27: c4h6 + species[27] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - + 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + + 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + + 2.117431015000000e-15 * T4; } // species with midpoint at T=1399 kelvin @@ -3075,6 +3036,36 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.860415100000000e-06 * T2 - 1.446447150000000e-10 * T3 + 5.040660750000000e-15 * T4; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - + 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + + 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - + 8.645655000000001e-14 * T4; + } else { + // species 25: c3h4-a + species[25] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - + 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + + 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - + 2.544790500000000e-15 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - + 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + + 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + + 1.439857650000000e-13 * T4; + } else { + // species 40: c2h3co + species[40] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - + 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + + 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + + 1.184894905000000e-15 * T4; + } } // compute the a/(RT) at the given temperature @@ -3087,13 +3078,12 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - - 2.50104422e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 1: h2 species[1] = -1.01252100e+03 * invT + 5.59221800e+00 - 3.29812400e+00 * logT - 4.12472100e-04 * T + @@ -3225,11 +3215,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 6.60537000e-07 * T2 - 4.70126250e-10 * T3 + 1.22242750e-13 * T4; } else { - // species 0: h - species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - - 2.50104422e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 1: h2 species[1] = -8.35034000e+02 * invT + 3.34653300e+00 - 2.99142300e+00 * logT - 3.50032200e-04 * T + @@ -3377,139 +3362,269 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.10240080e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +8.09181013e+02 * invT - 6.21060443e+00 - - 3.18310656e+00 * logT - 1.83383975e-03 * T + - 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - - 7.55699560e-15 * T4; - // species 39: ch3o2h - species[39] = -1.77197926e+04 * invT - 7.02181132e+00 - - 3.23442817e+00 * logT - 9.50648835e-03 * T + - 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + - 2.05915111e-14 * T4; - // species 59: c7h15-1 - species[59] = -1.04590223e+03 * invT - 3.61559715e+01 + - 4.99570406e-01 * logT - 4.04413234e-02 * T + - 8.34221257e-06 * T2 - 1.30457757e-09 * T3 + - 9.83081135e-14 * T4; - // species 63: c7h14-2 - species[63] = -1.17362359e+04 * invT - 3.81524398e+01 + - 1.16533279e+00 * logT - 3.95219903e-02 * T + - 8.26836110e-06 * T2 - 1.32140841e-09 * T3 + - 1.02673216e-13 * T4; - // species 66: c7h15o2-2 - species[66] = -2.15795254e+04 * invT - 3.35880906e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; - // species 67: c7h15o2-3 - species[67] = -2.15795254e+04 * invT - 3.35880906e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; - // species 68: c7h15o2-4 - species[68] = -2.15795254e+04 * invT - 3.28986090e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = -3.46304788e+04 * invT - 3.12132135e+01 - - 1.40912479e+00 * logT - 5.53604170e-02 * T + - 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + - 3.14175344e-13 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = -3.46304788e+04 * invT - 3.12132135e+01 - - 1.40912479e+00 * logT - 5.53604170e-02 * T + - 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + - 3.14175344e-13 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = -3.46304788e+04 * invT - 3.12132135e+01 - - 1.40912479e+00 * logT - 5.53604170e-02 * T + - 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + - 3.14175344e-13 * T4; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = -5.69663063e+03 * invT - 1.16626960e+01 - + 2.93313946e+00 * logT - 1.23713956e-02 * T + + 2.02036672e-06 * T2 - 1.95584207e-10 * T3 + + 2.63421669e-15 * T4; } else { - // species 11: ho2 - species[11] = +3.98127689e+02 * invT - 1.96841300e-02 - - 4.10547423e+00 * logT - 1.19226417e-03 * T + - 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + - 3.58200054e-16 * T4; - // species 39: ch3o2h - species[39] = -1.96678771e+04 * invT + 2.65482338e+01 - - 8.43117091e+00 * logT - 4.03408955e-03 * T + - 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + - 1.25346073e-15 * T4; - // species 59: c7h15-1 - species[59] = -9.20938221e+03 * invT + 1.07289502e+02 - - 2.17940709e+01 * logT - 1.63140122e-02 * T + - 1.85230407e-06 * T2 - 1.43389290e-10 * T3 + - 4.98183499e-15 * T4; - // species 63: c7h14-2 - species[63] = -1.96713162e+04 * invT + 1.01871143e+02 - - 2.06192047e+01 * logT - 1.57426496e-02 * T + - 1.78603428e-06 * T2 - 1.38189718e-10 * T3 + - 4.79955893e-15 * T4; - // species 66: c7h15o2-2 - species[66] = -3.06842095e+04 * invT + 1.30461127e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; - // species 67: c7h15o2-3 - species[67] = -3.06842095e+04 * invT + 1.30461127e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; - // species 68: c7h15o2-4 - species[68] = -3.06842095e+04 * invT + 1.31150609e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; - // species 78: c7h14ooh2-4o2 - species[78] = -4.52873003e+04 * invT + 1.67811540e+02 - - 3.28358296e+01 * logT - 1.66383642e-02 * T + - 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + - 5.32172095e-15 * T4; - // species 79: c7h14ooh3-5o2 - species[79] = -4.52873003e+04 * invT + 1.67811540e+02 - - 3.28358296e+01 * logT - 1.66383642e-02 * T + - 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + - 5.32172095e-15 * T4; - // species 80: c7h14ooh4-2o2 - species[80] = -4.52873003e+04 * invT + 1.67811540e+02 - - 3.28358296e+01 * logT - 1.66383642e-02 * T + - 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + - 5.32172095e-15 * T4; + // species 34: c2h5co + species[34] = -8.47292283e+03 * invT + 3.38023396e+01 - + 9.87881997e+00 * logT - 5.87578380e-03 * T + + 6.67691538e-07 * T2 - 5.17375514e-11 * T3 + + 1.79917613e-15 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = -1.12345534e+04 * invT - 2.21901604e+01 + - 2.52854344e-02 * logT - 1.20382377e-02 * T + - 1.86489120e-06 * T2 - 1.73617417e-10 * T3 + - 2.64934308e-15 * T4; - } else { - // species 15: c2h6 - species[15] = -1.37500014e+04 * invT + 1.81149589e+01 - + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = -4.34315962e+03 * invT - 2.30819843e+01 - + 1.94106276e+00 * logT - 2.59394676e-02 * T + + 5.17352805e-06 * T2 - 7.19640734e-10 * T3 + + 4.21420997e-14 * T4; + } else { + // species 45: c4h8ooh1-3 + species[45] = -1.01859280e+04 * invT + 7.83557983e+01 - + 1.76442170e+01 * logT - 9.58532680e-03 * T + + 1.09528107e-06 * T2 - 8.52054758e-11 * T3 + + 2.97152367e-15 * T4; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = -2.42260137e+04 * invT - 1.49522504e+01 - + 2.16308444e+00 * logT - 1.47750632e-02 * T + + 2.54077087e-06 * T2 - 2.91253289e-10 * T3 + + 1.19448313e-14 * T4; + // species 52: nc3h7cho + species[52] = -2.71032194e+04 * invT - 1.82826978e+01 - + 1.87415959e+00 * logT - 2.09620158e-02 * T + + 3.91914632e-06 * T2 - 5.22428061e-10 * T3 + + 3.04721954e-14 * T4; + } else { + // species 33: c2h5cho + species[33] = -2.74143135e+04 * invT + 3.77774538e+01 - + 1.02427695e+01 * logT - 6.98209945e-03 * T + + 7.93746668e-07 * T2 - 6.15088088e-11 * T3 + + 2.13879752e-15 * T4; + // species 52: nc3h7cho + species[52] = -3.15845348e+04 * invT + 5.77778296e+01 - + 1.35988068e+01 * logT - 9.08262370e-03 * T + + 1.02974076e-06 * T2 - 7.96650173e-11 * T3 + + 2.76721479e-15 * T4; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +9.58217784e+03 * invT - 2.13583963e+01 - + 1.19822582e+00 * logT - 1.52789918e-02 * T + + 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + + 2.09927281e-14 * T4; + // species 53: nc3h7co + species[53] = -8.58050888e+03 * invT - 1.48123267e+01 - + 2.67256826e+00 * logT - 1.85599412e-02 * T + + 3.44771432e-06 * T2 - 4.57394907e-10 * T3 + + 2.67932092e-14 * T4; + } else { + // species 42: c3h5o + species[42] = +6.26560810e+03 * invT + 3.70206794e+01 - + 1.02551752e+01 * logT - 5.74918600e-03 * T + + 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + + 1.69278961e-15 * T4; + // species 53: nc3h7co + species[53] = -1.25523385e+04 * invT + 5.22634846e+01 - + 1.30026331e+01 * logT - 8.15524385e-03 * T + + 9.29404832e-07 * T2 - 7.21392191e-11 * T3 + + 2.51127833e-15 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = -2.99841025e+04 * invT - 2.15315151e+01 - + 1.59663472e+00 * logT - 2.71770708e-02 * T + + 5.35034418e-06 * T2 - 7.79811299e-10 * T3 + + 5.33444660e-14 * T4; + } else { + // species 56: nc4h9cho + species[56] = -3.56826080e+04 * invT + 7.67028475e+01 - + 1.67965163e+01 * logT - 1.12842260e-02 * T + + 1.27938598e-06 * T2 - 9.89744742e-11 * T3 + + 3.43772777e-15 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = -1.14675541e+04 * invT - 1.78342855e+01 - + 2.43530238e+00 * logT - 2.46841188e-02 * T + + 4.83138470e-06 * T2 - 7.02386510e-10 * T3 + + 4.84143586e-14 * T4; + // species 60: c7h15-2 + species[60] = -2.35605303e+03 * invT - 3.47700662e+01 + + 3.79155767e-02 * logT - 3.78363285e-02 * T + + 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + + 2.46180373e-14 * T4; + // species 61: c7h15-3 + species[61] = -2.35605303e+03 * invT - 3.47700662e+01 + + 3.79155767e-02 * logT - 3.78363285e-02 * T + + 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + + 2.46180373e-14 * T4; + // species 62: c7h15-4 + species[62] = -2.35605303e+03 * invT - 3.40805846e+01 + + 3.79155767e-02 * logT - 3.78363285e-02 * T + + 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + + 2.46180373e-14 * T4; + } else { + // species 57: nc4h9co + species[57] = -1.66537752e+04 * invT + 7.10726518e+01 - + 1.61782939e+01 * logT - 1.03995960e-02 * T + + 1.18631315e-06 * T2 - 9.21333125e-11 * T3 + + 3.20848593e-15 * T4; + // species 60: c7h15-2 + species[60] = -1.05873616e+04 * invT + 1.05857850e+02 - + 2.16368842e+01 * logT - 1.61662402e-02 * T + + 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + + 4.85887045e-15 * T4; + // species 61: c7h15-3 + species[61] = -1.05873616e+04 * invT + 1.05857850e+02 - + 2.16368842e+01 * logT - 1.61662402e-02 * T + + 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + + 4.85887045e-15 * T4; + // species 62: c7h15-4 + species[62] = -1.05873616e+04 * invT + 1.06547331e+02 - + 2.16368842e+01 * logT - 1.61662402e-02 * T + + 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + + 4.85887045e-15 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = -9.50796505e+03 * invT - 1.94305255e+01 - + 1.54013856e+00 * logT - 2.19743129e-02 * T + + 4.95004035e-06 * T2 - 8.79127608e-10 * T3 + + 7.92993845e-14 * T4; + // species 69: c7h14ooh1-3 + species[69] = -1.29868314e+04 * invT - 3.28085431e+01 - + 1.11146206e+00 * logT - 4.45797696e-02 * T + + 9.45587303e-06 * T2 - 1.49075078e-09 * T3 + + 1.11130103e-13 * T4; + } else { + // species 54: c2h5coch2 + species[54] = -1.41284951e+04 * invT + 6.19231649e+01 - + 1.42098738e+01 * logT - 7.89332295e-03 * T + + 9.17548638e-07 * T2 - 7.21558783e-11 * T3 + + 2.53456664e-15 * T4; + // species 69: c7h14ooh1-3 + species[69] = -2.24977070e+04 * invT + 1.35130806e+02 - + 2.72290222e+01 * logT - 1.62460950e-02 * T + + 1.85432930e-06 * T2 - 1.44107398e-10 * T3 + + 5.02141630e-15 * T4; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + species[15] = -1.12345534e+04 * invT - 2.21901604e+01 + + 2.52854344e-02 * logT - 1.20382377e-02 * T + + 1.86489120e-06 * T2 - 1.73617417e-10 * T3 + + 2.64934308e-15 * T4; + } else { + // species 15: c2h6 + species[15] = -1.37500014e+04 * invT + 1.81149589e+01 - 6.10683385e+00 * logT - 6.46181805e-03 * T + 7.37545327e-07 * T2 - 5.72826438e-11 * T3 + 1.99450866e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +2.25124300e+04 * invT - 8.39587100e+00 - - 2.53983100e+00 * logT - 8.16718500e-03 * T + - 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - - 8.64565500e-14 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = -6.84394259e+02 * invT - 1.90183414e+00 - + 4.26146906e+00 * logT - 5.04367995e-03 * T + + 5.35843640e-07 * T2 - 1.74507723e-11 * T3 - + 2.09169552e-15 * T4; + // species 46: pc4h9o2 + species[46] = -1.08358103e+04 * invT - 2.04066784e+01 - + 1.94363650e+00 * logT - 2.57756581e-02 * T + + 5.47140667e-06 * T2 - 9.42207167e-10 * T3 + + 8.50593030e-14 * T4; } else { - // species 25: c3h4-a - species[25] = +1.95497200e+04 * invT + 3.95468660e+01 - - 9.77625600e+00 * logT - 2.65106900e-03 * T + - 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - - 2.54479050e-15 * T4; + // species 38: ch3o2 + species[38] = -1.53574838e+03 * invT + 9.67751777e+00 - + 5.95787891e+00 * logT - 3.95364313e-03 * T + + 4.47077057e-07 * T2 - 3.44909447e-11 * T3 + + 1.19503665e-15 * T4; + // species 46: pc4h9o2 + species[46] = -1.60146054e+04 * invT + 6.88233973e+01 - + 1.57845448e+01 * logT - 1.07605455e-02 * T + + 1.24151503e-06 * T2 - 9.71317258e-11 * T3 + + 3.39942805e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = -4.01065878e+04 * invT - 1.70583744e+01 - + 2.74883461e+00 * logT - 2.93468373e-02 * T + + 7.49343158e-06 * T2 - 1.52666775e-09 * T3 + + 1.55882685e-13 * T4; + // species 86: nc7ket42 + species[86] = -5.27586830e+04 * invT - 2.40231295e+01 - + 2.32269738e+00 * logT - 4.72580075e-02 * T + + 1.16509530e-05 * T2 - 2.33144097e-09 * T3 + + 2.37122215e-13 * T4; + } else { + // species 51: nc4ket13 + species[51] = -4.59588851e+04 * invT + 9.03335902e+01 - + 1.96430808e+01 * logT - 9.04702830e-03 * T + + 1.05510539e-06 * T2 - 8.31550333e-11 * T3 + + 2.92538229e-15 * T4; + // species 86: nc7ket42 + species[86] = -6.20252988e+04 * invT + 1.43792543e+02 - + 2.86572867e+01 * logT - 1.60783954e-02 * T + + 1.86602617e-06 * T2 - 1.46579167e-10 * T3 + + 5.14459800e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = -2.37391490e+04 * invT - 2.26131460e+01 - + 2.22400728e+00 * logT - 3.52497310e-02 * T + + 9.44964712e-06 * T2 - 2.02189792e-09 * T3 + + 2.14857729e-13 * T4; + // species 84: nc7ket24 + species[84] = -5.23839542e+04 * invT - 2.88557665e+01 - + 1.52936692e+00 * logT - 4.79086733e-02 * T + + 1.16114753e-05 * T2 - 2.24616985e-09 * T3 + + 2.19364063e-13 * T4; + // species 85: nc7ket35 + species[85] = -5.23839542e+04 * invT - 2.88557665e+01 - + 1.52936692e+00 * logT - 4.79086733e-02 * T + + 1.16114753e-05 * T2 - 2.24616985e-09 * T3 + + 2.19364063e-13 * T4; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = -3.05468277e+04 * invT + 1.04591008e+02 - + 2.23244015e+01 * logT - 1.02737388e-02 * T + + 1.19846058e-06 * T2 - 9.44679467e-11 * T3 + + 3.32372192e-15 * T4; + // species 84: nc7ket24 + species[84] = -6.20142474e+04 * invT + 1.45332743e+02 - + 2.88330388e+01 * logT - 1.60084048e-02 * T + + 1.85847427e-06 * T2 - 1.46021799e-10 * T3 + + 5.12602255e-15 * T4; + // species 85: nc7ket35 + species[85] = -6.20142474e+04 * invT + 1.45332743e+02 - + 2.88330388e+01 * logT - 1.60084048e-02 * T + + 1.85847427e-06 * T2 - 1.46021799e-10 * T3 + + 5.12602255e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -3557,176 +3672,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.05808495e-15 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = +1.17551314e+04 * invT - 3.15135345e+01 + - 1.43095121e+00 * logT - 2.39353031e-02 * T + - 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + - 1.78579253e-13 * T4; - } else { - // species 27: c4h6 - species[27] = +7.79039770e+03 * invT + 4.71481738e+01 - - 1.11633789e+01 * logT - 6.85819825e-03 * T + - 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + - 2.11743101e-15 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = +1.49933591e+04 * invT - 2.80800780e+01 + - 3.50508352e-01 * logT - 2.13255622e-02 * T + - 4.84965622e-06 * T2 - 8.78365950e-10 * T3 + - 8.00299270e-14 * T4; - // species 30: c4h8-1 - species[30] = -1.57875035e+03 * invT - 3.13397957e+01 + - 8.31372089e-01 * logT - 2.26290489e-02 * T + - 4.89430932e-06 * T2 - 8.35170300e-10 * T3 + - 7.15958400e-14 * T4; - // species 35: c5h9 - species[35] = +1.25589824e+04 * invT - 3.50242699e+01 + - 1.38013950e+00 * logT - 2.78804243e-02 * T + - 6.16906547e-06 * T2 - 1.05736584e-09 * T3 + - 8.92694175e-14 * T4; - // species 36: c5h10-1 - species[36] = -4.46546666e+03 * invT - 3.43362138e+01 + - 1.06223481e+00 * logT - 2.87109147e-02 * T + - 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + - 8.98048945e-14 * T4; - // species 64: c7h14-3 - species[64] = -1.15141029e+04 * invT - 4.32618965e+01 + - 2.03026994e+00 * logT - 4.13162189e-02 * T + - 9.09190785e-06 * T2 - 1.56421518e-09 * T3 + - 1.33785610e-13 * T4; - } else { - // species 29: c4h7 - species[29] = +1.09041937e+04 * invT + 4.57696593e+01 - - 1.12103578e+01 * logT - 8.02415980e-03 * T + - 9.10837153e-07 * T2 - 7.04950877e-11 * T3 + - 2.44886369e-15 * T4; - // species 30: c4h8-1 - species[30] = -5.97871038e+03 * invT + 4.67878106e+01 - - 1.13508668e+01 * logT - 9.03089385e-03 * T + - 1.02682171e-06 * T2 - 7.95544133e-11 * T3 + - 2.76544820e-15 * T4; - // species 35: c5h9 - species[35] = +7.00496135e+03 * invT + 6.46362227e+01 - - 1.41860454e+01 * logT - 1.03564449e-02 * T + - 1.17826770e-06 * T2 - 9.13392775e-11 * T3 + - 3.17661104e-15 * T4; - // species 36: c5h10-1 - species[36] = -1.00898205e+04 * invT + 6.59535475e+01 - - 1.45851539e+01 * logT - 1.12036235e-02 * T + - 1.27224671e-06 * T2 - 9.84908050e-11 * T3 + - 3.42192569e-15 * T4; - // species 64: c7h14-3 - species[64] = -1.96450604e+04 * invT + 1.02205775e+02 - - 2.06822750e+01 * logT - 1.57694314e-02 * T + - 1.79285358e-06 * T2 - 1.38908550e-10 * T3 + - 4.82905197e-15 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = +7.68945248e+03 * invT - 3.01230529e+01 + - 4.37779725e-01 * logT - 2.39486182e-02 * T + - 5.23371932e-06 * T2 - 9.14887267e-10 * T3 + - 8.10053320e-14 * T4; - // species 43: c4h7o - species[43] = +4.85090326e+03 * invT - 3.73174478e+01 + - 1.60619192e+00 * logT - 2.79281341e-02 * T + - 7.25992945e-06 * T2 - 1.42157732e-09 * T3 + - 1.32817590e-13 * T4; - // species 81: c7h14o1-3 - species[81] = -2.44292287e+04 * invT - 6.29772127e+01 + - 5.50036450e+00 * logT - 5.00775440e-02 * T + - 1.21655976e-05 * T2 - 2.32786892e-09 * T3 + - 2.21122848e-13 * T4; - } else { - // species 31: pc4h9 - species[31] = +3.17231942e+03 * invT + 5.04935904e+01 - - 1.21510082e+01 * logT - 9.71553585e-03 * T + - 1.10262992e-06 * T2 - 8.53126133e-11 * T3 + - 2.96264853e-15 * T4; - // species 43: c4h7o - species[43] = -7.29342884e+02 * invT + 6.96075639e+01 - - 1.53137780e+01 * logT - 7.17135085e-03 * T + - 8.02709195e-07 * T2 - 6.16312366e-11 * T3 + - 2.13070407e-15 * T4; - // species 81: c7h14o1-3 - species[81] = -3.41591419e+04 * invT + 1.16326548e+02 - - 2.26918916e+01 * logT - 1.66255236e-02 * T + - 1.90762942e-06 * T2 - 1.48712946e-10 * T3 + - 5.19205560e-15 * T4; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = -5.37233261e+03 * invT - 1.70012489e+01 - - 1.80339187e+00 * logT - 1.50703542e-02 * T + - 3.22509253e-06 * T2 - 5.31832528e-10 * T3 + - 4.33051590e-14 * T4; - // species 58: nc7h16 - species[58] = -2.56586565e+04 * invT - 3.76416531e+01 + - 1.26836187e+00 * logT - 4.27177910e-02 * T + - 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + - 1.01197462e-13 * T4; - } else { - // species 32: ch3coch2 - species[32] = -8.44380462e+03 * invT + 3.71501195e+01 - - 1.02303975e+01 * logT - 5.82470805e-03 * T + - 6.68342562e-07 * T2 - 5.21004372e-11 * T3 + - 1.81892181e-15 * T4; - // species 58: nc7h16 - species[58] = -3.42760081e+04 * invT + 1.13518917e+02 - - 2.22148969e+01 * logT - 1.73837875e-02 * T + - 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + - 5.30651330e-15 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = -2.42260137e+04 * invT - 1.49522504e+01 - - 2.16308444e+00 * logT - 1.47750632e-02 * T + - 2.54077087e-06 * T2 - 2.91253289e-10 * T3 + - 1.19448313e-14 * T4; - // species 52: nc3h7cho - species[52] = -2.71032194e+04 * invT - 1.82826978e+01 - - 1.87415959e+00 * logT - 2.09620158e-02 * T + - 3.91914632e-06 * T2 - 5.22428061e-10 * T3 + - 3.04721954e-14 * T4; - } else { - // species 33: c2h5cho - species[33] = -2.74143135e+04 * invT + 3.77774538e+01 - - 1.02427695e+01 * logT - 6.98209945e-03 * T + - 7.93746668e-07 * T2 - 6.15088088e-11 * T3 + - 2.13879752e-15 * T4; - // species 52: nc3h7cho - species[52] = -3.15845348e+04 * invT + 5.77778296e+01 - - 1.35988068e+01 * logT - 9.08262370e-03 * T + - 1.02974076e-06 * T2 - 7.96650173e-11 * T3 + - 2.76721479e-15 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = -5.69663063e+03 * invT - 1.16626960e+01 - - 2.93313946e+00 * logT - 1.23713956e-02 * T + - 2.02036672e-06 * T2 - 1.95584207e-10 * T3 + - 2.63421669e-15 * T4; - } else { - // species 34: c2h5co - species[34] = -8.47292283e+03 * invT + 3.38023396e+01 - - 9.87881997e+00 * logT - 5.87578380e-03 * T + - 6.67691538e-07 * T2 - 5.17375514e-11 * T3 + - 1.79917613e-15 * T4; - } - // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o @@ -3822,44 +3767,189 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.13934725e-15 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = -6.84394259e+02 * invT - 1.90183414e+00 - - 4.26146906e+00 * logT - 5.04367995e-03 * T + - 5.35843640e-07 * T2 - 1.74507723e-11 * T3 - - 2.09169552e-15 * T4; - // species 46: pc4h9o2 - species[46] = -1.08358103e+04 * invT - 2.04066784e+01 - - 1.94363650e+00 * logT - 2.57756581e-02 * T + - 5.47140667e-06 * T2 - 9.42207167e-10 * T3 + - 8.50593030e-14 * T4; - } else { - // species 38: ch3o2 - species[38] = -1.53574838e+03 * invT + 9.67751777e+00 - - 5.95787891e+00 * logT - 3.95364313e-03 * T + - 4.47077057e-07 * T2 - 3.44909447e-11 * T3 + - 1.19503665e-15 * T4; - // species 46: pc4h9o2 - species[46] = -1.60146054e+04 * invT + 6.88233973e+01 - - 1.57845448e+01 * logT - 1.07605455e-02 * T + - 1.24151503e-06 * T2 - 9.71317258e-11 * T3 + - 3.39942805e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +4.25770215e+03 * invT - 1.69002345e+01 - - 1.36242013e+00 * logT - 1.57636986e-02 * T + - 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + - 1.43985765e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +8.09181013e+02 * invT - 6.21060443e+00 - + 3.18310656e+00 * logT - 1.83383975e-03 * T + + 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - + 7.55699560e-15 * T4; + // species 39: ch3o2h + species[39] = -1.77197926e+04 * invT - 7.02181132e+00 - + 3.23442817e+00 * logT - 9.50648835e-03 * T + + 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + + 2.05915111e-14 * T4; + // species 59: c7h15-1 + species[59] = -1.04590223e+03 * invT - 3.61559715e+01 + + 4.99570406e-01 * logT - 4.04413234e-02 * T + + 8.34221257e-06 * T2 - 1.30457757e-09 * T3 + + 9.83081135e-14 * T4; + // species 63: c7h14-2 + species[63] = -1.17362359e+04 * invT - 3.81524398e+01 + + 1.16533279e+00 * logT - 3.95219903e-02 * T + + 8.26836110e-06 * T2 - 1.32140841e-09 * T3 + + 1.02673216e-13 * T4; + // species 66: c7h15o2-2 + species[66] = -2.15795254e+04 * invT - 3.35880906e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + // species 67: c7h15o2-3 + species[67] = -2.15795254e+04 * invT - 3.35880906e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + // species 68: c7h15o2-4 + species[68] = -2.15795254e+04 * invT - 3.28986090e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = -3.46304788e+04 * invT - 3.12132135e+01 - + 1.40912479e+00 * logT - 5.53604170e-02 * T + + 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + + 3.14175344e-13 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = -3.46304788e+04 * invT - 3.12132135e+01 - + 1.40912479e+00 * logT - 5.53604170e-02 * T + + 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + + 3.14175344e-13 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = -3.46304788e+04 * invT - 3.12132135e+01 - + 1.40912479e+00 * logT - 5.53604170e-02 * T + + 1.45196346e-05 * T2 - 3.03052291e-09 * T3 + + 3.14175344e-13 * T4; } else { - // species 40: c2h3co - species[40] = +1.92969514e+03 * invT + 3.24639464e+01 - - 9.37467676e+00 * logT - 3.95648450e-03 * T + - 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + - 1.18489490e-15 * T4; + // species 11: ho2 + species[11] = +3.98127689e+02 * invT - 1.96841300e-02 - + 4.10547423e+00 * logT - 1.19226417e-03 * T + + 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + + 3.58200054e-16 * T4; + // species 39: ch3o2h + species[39] = -1.96678771e+04 * invT + 2.65482338e+01 - + 8.43117091e+00 * logT - 4.03408955e-03 * T + + 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + + 1.25346073e-15 * T4; + // species 59: c7h15-1 + species[59] = -9.20938221e+03 * invT + 1.07289502e+02 - + 2.17940709e+01 * logT - 1.63140122e-02 * T + + 1.85230407e-06 * T2 - 1.43389290e-10 * T3 + + 4.98183499e-15 * T4; + // species 63: c7h14-2 + species[63] = -1.96713162e+04 * invT + 1.01871143e+02 - + 2.06192047e+01 * logT - 1.57426496e-02 * T + + 1.78603428e-06 * T2 - 1.38189718e-10 * T3 + + 4.79955893e-15 * T4; + // species 66: c7h15o2-2 + species[66] = -3.06842095e+04 * invT + 1.30461127e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + // species 67: c7h15o2-3 + species[67] = -3.06842095e+04 * invT + 1.30461127e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + // species 68: c7h15o2-4 + species[68] = -3.06842095e+04 * invT + 1.31150609e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + // species 78: c7h14ooh2-4o2 + species[78] = -4.52873003e+04 * invT + 1.67811540e+02 - + 3.28358296e+01 * logT - 1.66383642e-02 * T + + 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + + 5.32172095e-15 * T4; + // species 79: c7h14ooh3-5o2 + species[79] = -4.52873003e+04 * invT + 1.67811540e+02 - + 3.28358296e+01 * logT - 1.66383642e-02 * T + + 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + + 5.32172095e-15 * T4; + // species 80: c7h14ooh4-2o2 + species[80] = -4.52873003e+04 * invT + 1.67811540e+02 - + 3.28358296e+01 * logT - 1.66383642e-02 * T + + 1.93055475e-06 * T2 - 1.51632198e-10 * T3 + + 5.32172095e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = -5.37233261e+03 * invT - 1.70012489e+01 - + 1.80339187e+00 * logT - 1.50703542e-02 * T + + 3.22509253e-06 * T2 - 5.31832528e-10 * T3 + + 4.33051590e-14 * T4; + // species 58: nc7h16 + species[58] = -2.56586565e+04 * invT - 3.76416531e+01 + + 1.26836187e+00 * logT - 4.27177910e-02 * T + + 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + + 1.01197462e-13 * T4; + } else { + // species 32: ch3coch2 + species[32] = -8.44380462e+03 * invT + 3.71501195e+01 - + 1.02303975e+01 * logT - 5.82470805e-03 * T + + 6.68342562e-07 * T2 - 5.21004372e-11 * T3 + + 1.81892181e-15 * T4; + // species 58: nc7h16 + species[58] = -3.42760081e+04 * invT + 1.13518917e+02 - + 2.22148969e+01 * logT - 1.73837875e-02 * T + + 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + + 5.30651330e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = +1.49933591e+04 * invT - 2.80800780e+01 + + 3.50508352e-01 * logT - 2.13255622e-02 * T + + 4.84965622e-06 * T2 - 8.78365950e-10 * T3 + + 8.00299270e-14 * T4; + // species 30: c4h8-1 + species[30] = -1.57875035e+03 * invT - 3.13397957e+01 + + 8.31372089e-01 * logT - 2.26290489e-02 * T + + 4.89430932e-06 * T2 - 8.35170300e-10 * T3 + + 7.15958400e-14 * T4; + // species 35: c5h9 + species[35] = +1.25589824e+04 * invT - 3.50242699e+01 + + 1.38013950e+00 * logT - 2.78804243e-02 * T + + 6.16906547e-06 * T2 - 1.05736584e-09 * T3 + + 8.92694175e-14 * T4; + // species 36: c5h10-1 + species[36] = -4.46546666e+03 * invT - 3.43362138e+01 + + 1.06223481e+00 * logT - 2.87109147e-02 * T + + 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + + 8.98048945e-14 * T4; + // species 64: c7h14-3 + species[64] = -1.15141029e+04 * invT - 4.32618965e+01 + + 2.03026994e+00 * logT - 4.13162189e-02 * T + + 9.09190785e-06 * T2 - 1.56421518e-09 * T3 + + 1.33785610e-13 * T4; + } else { + // species 29: c4h7 + species[29] = +1.09041937e+04 * invT + 4.57696593e+01 - + 1.12103578e+01 * logT - 8.02415980e-03 * T + + 9.10837153e-07 * T2 - 7.04950877e-11 * T3 + + 2.44886369e-15 * T4; + // species 30: c4h8-1 + species[30] = -5.97871038e+03 * invT + 4.67878106e+01 - + 1.13508668e+01 * logT - 9.03089385e-03 * T + + 1.02682171e-06 * T2 - 7.95544133e-11 * T3 + + 2.76544820e-15 * T4; + // species 35: c5h9 + species[35] = +7.00496135e+03 * invT + 6.46362227e+01 - + 1.41860454e+01 * logT - 1.03564449e-02 * T + + 1.17826770e-06 * T2 - 9.13392775e-11 * T3 + + 3.17661104e-15 * T4; + // species 36: c5h10-1 + species[36] = -1.00898205e+04 * invT + 6.59535475e+01 - + 1.45851539e+01 * logT - 1.12036235e-02 * T + + 1.27224671e-06 * T2 - 9.84908050e-11 * T3 + + 3.42192569e-15 * T4; + // species 64: c7h14-3 + species[64] = -1.96450604e+04 * invT + 1.02205775e+02 - + 2.06822750e+01 * logT - 1.57694314e-02 * T + + 1.79285358e-06 * T2 - 1.38908550e-10 * T3 + + 4.82905197e-15 * T4; } // species with midpoint at T=1393 kelvin @@ -3877,79 +3967,39 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.50793646e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +9.58217784e+03 * invT - 2.13583963e+01 - - 1.19822582e+00 * logT - 1.52789918e-02 * T + - 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + - 2.09927281e-14 * T4; - // species 53: nc3h7co - species[53] = -8.58050888e+03 * invT - 1.48123267e+01 - - 2.67256826e+00 * logT - 1.85599412e-02 * T + - 3.44771432e-06 * T2 - 4.57394907e-10 * T3 + - 2.67932092e-14 * T4; - } else { - // species 42: c3h5o - species[42] = +6.26560810e+03 * invT + 3.70206794e+01 - - 1.02551752e+01 * logT - 5.74918600e-03 * T + - 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + - 1.69278961e-15 * T4; - // species 53: nc3h7co - species[53] = -1.25523385e+04 * invT + 5.22634846e+01 - - 1.30026331e+01 * logT - 8.15524385e-03 * T + - 9.29404832e-07 * T2 - 7.21392191e-11 * T3 + - 2.51127833e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = -2.37391490e+04 * invT - 2.26131460e+01 - - 2.22400728e+00 * logT - 3.52497310e-02 * T + - 9.44964712e-06 * T2 - 2.02189792e-09 * T3 + - 2.14857729e-13 * T4; - // species 84: nc7ket24 - species[84] = -5.23839542e+04 * invT - 2.88557665e+01 - - 1.52936692e+00 * logT - 4.79086733e-02 * T + - 1.16114753e-05 * T2 - 2.24616985e-09 * T3 + - 2.19364063e-13 * T4; - // species 85: nc7ket35 - species[85] = -5.23839542e+04 * invT - 2.88557665e+01 - - 1.52936692e+00 * logT - 4.79086733e-02 * T + - 1.16114753e-05 * T2 - 2.24616985e-09 * T3 + - 2.19364063e-13 * T4; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = -3.05468277e+04 * invT + 1.04591008e+02 - - 2.23244015e+01 * logT - 1.02737388e-02 * T + - 1.19846058e-06 * T2 - 9.44679467e-11 * T3 + - 3.32372192e-15 * T4; - // species 84: nc7ket24 - species[84] = -6.20142474e+04 * invT + 1.45332743e+02 - - 2.88330388e+01 * logT - 1.60084048e-02 * T + - 1.85847427e-06 * T2 - 1.46021799e-10 * T3 + - 5.12602255e-15 * T4; - // species 85: nc7ket35 - species[85] = -6.20142474e+04 * invT + 1.45332743e+02 - - 2.88330388e+01 * logT - 1.60084048e-02 * T + - 1.85847427e-06 * T2 - 1.46021799e-10 * T3 + - 5.12602255e-15 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = -4.34315962e+03 * invT - 2.30819843e+01 - - 1.94106276e+00 * logT - 2.59394676e-02 * T + - 5.17352805e-06 * T2 - 7.19640734e-10 * T3 + - 4.21420997e-14 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + species[31] = +7.68945248e+03 * invT - 3.01230529e+01 + + 4.37779725e-01 * logT - 2.39486182e-02 * T + + 5.23371932e-06 * T2 - 9.14887267e-10 * T3 + + 8.10053320e-14 * T4; + // species 43: c4h7o + species[43] = +4.85090326e+03 * invT - 3.73174478e+01 + + 1.60619192e+00 * logT - 2.79281341e-02 * T + + 7.25992945e-06 * T2 - 1.42157732e-09 * T3 + + 1.32817590e-13 * T4; + // species 81: c7h14o1-3 + species[81] = -2.44292287e+04 * invT - 6.29772127e+01 + + 5.50036450e+00 * logT - 5.00775440e-02 * T + + 1.21655976e-05 * T2 - 2.32786892e-09 * T3 + + 2.21122848e-13 * T4; } else { - // species 45: c4h8ooh1-3 - species[45] = -1.01859280e+04 * invT + 7.83557983e+01 - - 1.76442170e+01 * logT - 9.58532680e-03 * T + - 1.09528107e-06 * T2 - 8.52054758e-11 * T3 + - 2.97152367e-15 * T4; + // species 31: pc4h9 + species[31] = +3.17231942e+03 * invT + 5.04935904e+01 - + 1.21510082e+01 * logT - 9.71553585e-03 * T + + 1.10262992e-06 * T2 - 8.53126133e-11 * T3 + + 2.96264853e-15 * T4; + // species 43: c4h7o + species[43] = -7.29342884e+02 * invT + 6.96075639e+01 - + 1.53137780e+01 * logT - 7.17135085e-03 * T + + 8.02709195e-07 * T2 - 6.16312366e-11 * T3 + + 2.13070407e-15 * T4; + // species 81: c7h14o1-3 + species[81] = -3.41591419e+04 * invT + 1.16326548e+02 - + 2.26918916e+01 * logT - 1.66255236e-02 * T + + 1.90762942e-06 * T2 - 1.48712946e-10 * T3 + + 5.19205560e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -3967,114 +4017,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.71959015e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = -4.01065878e+04 * invT - 1.70583744e+01 - - 2.74883461e+00 * logT - 2.93468373e-02 * T + - 7.49343158e-06 * T2 - 1.52666775e-09 * T3 + - 1.55882685e-13 * T4; - // species 86: nc7ket42 - species[86] = -5.27586830e+04 * invT - 2.40231295e+01 - - 2.32269738e+00 * logT - 4.72580075e-02 * T + - 1.16509530e-05 * T2 - 2.33144097e-09 * T3 + - 2.37122215e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = +1.17551314e+04 * invT - 3.15135345e+01 + + 1.43095121e+00 * logT - 2.39353031e-02 * T + + 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + + 1.78579253e-13 * T4; } else { - // species 51: nc4ket13 - species[51] = -4.59588851e+04 * invT + 9.03335902e+01 - - 1.96430808e+01 * logT - 9.04702830e-03 * T + - 1.05510539e-06 * T2 - 8.31550333e-11 * T3 + - 2.92538229e-15 * T4; - // species 86: nc7ket42 - species[86] = -6.20252988e+04 * invT + 1.43792543e+02 - - 2.86572867e+01 * logT - 1.60783954e-02 * T + - 1.86602617e-06 * T2 - 1.46579167e-10 * T3 + - 5.14459800e-15 * T4; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = -9.50796505e+03 * invT - 1.94305255e+01 - - 1.54013856e+00 * logT - 2.19743129e-02 * T + - 4.95004035e-06 * T2 - 8.79127608e-10 * T3 + - 7.92993845e-14 * T4; - // species 69: c7h14ooh1-3 - species[69] = -1.29868314e+04 * invT - 3.28085431e+01 - - 1.11146206e+00 * logT - 4.45797696e-02 * T + - 9.45587303e-06 * T2 - 1.49075078e-09 * T3 + - 1.11130103e-13 * T4; - } else { - // species 54: c2h5coch2 - species[54] = -1.41284951e+04 * invT + 6.19231649e+01 - - 1.42098738e+01 * logT - 7.89332295e-03 * T + - 9.17548638e-07 * T2 - 7.21558783e-11 * T3 + - 2.53456664e-15 * T4; - // species 69: c7h14ooh1-3 - species[69] = -2.24977070e+04 * invT + 1.35130806e+02 - - 2.72290222e+01 * logT - 1.62460950e-02 * T + - 1.85432930e-06 * T2 - 1.44107398e-10 * T3 + - 5.02141630e-15 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = -2.99841025e+04 * invT - 2.15315151e+01 - - 1.59663472e+00 * logT - 2.71770708e-02 * T + - 5.35034418e-06 * T2 - 7.79811299e-10 * T3 + - 5.33444660e-14 * T4; - } else { - // species 56: nc4h9cho - species[56] = -3.56826080e+04 * invT + 7.67028475e+01 - - 1.67965163e+01 * logT - 1.12842260e-02 * T + - 1.27938598e-06 * T2 - 9.89744742e-11 * T3 + - 3.43772777e-15 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = -1.14675541e+04 * invT - 1.78342855e+01 - - 2.43530238e+00 * logT - 2.46841188e-02 * T + - 4.83138470e-06 * T2 - 7.02386510e-10 * T3 + - 4.84143586e-14 * T4; - // species 60: c7h15-2 - species[60] = -2.35605303e+03 * invT - 3.47700662e+01 + - 3.79155767e-02 * logT - 3.78363285e-02 * T + - 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + - 2.46180373e-14 * T4; - // species 61: c7h15-3 - species[61] = -2.35605303e+03 * invT - 3.47700662e+01 + - 3.79155767e-02 * logT - 3.78363285e-02 * T + - 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + - 2.46180373e-14 * T4; - // species 62: c7h15-4 - species[62] = -2.35605303e+03 * invT - 3.40805846e+01 + - 3.79155767e-02 * logT - 3.78363285e-02 * T + - 6.79122723e-06 * T2 - 7.77232453e-10 * T3 + - 2.46180373e-14 * T4; - } else { - // species 57: nc4h9co - species[57] = -1.66537752e+04 * invT + 7.10726518e+01 - - 1.61782939e+01 * logT - 1.03995960e-02 * T + - 1.18631315e-06 * T2 - 9.21333125e-11 * T3 + - 3.20848593e-15 * T4; - // species 60: c7h15-2 - species[60] = -1.05873616e+04 * invT + 1.05857850e+02 - - 2.16368842e+01 * logT - 1.61662402e-02 * T + - 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + - 4.85887045e-15 * T4; - // species 61: c7h15-3 - species[61] = -1.05873616e+04 * invT + 1.05857850e+02 - - 2.16368842e+01 * logT - 1.61662402e-02 * T + - 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + - 4.85887045e-15 * T4; - // species 62: c7h15-4 - species[62] = -1.05873616e+04 * invT + 1.06547331e+02 - - 2.16368842e+01 * logT - 1.61662402e-02 * T + - 1.82123012e-06 * T2 - 1.40297550e-10 * T3 + - 4.85887045e-15 * T4; + // species 27: c4h6 + species[27] = +7.79039770e+03 * invT + 4.71481738e+01 - + 1.11633789e+01 * logT - 6.85819825e-03 * T + + 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + + 2.11743101e-15 * T4; } // species with midpoint at T=1399 kelvin @@ -4091,6 +4046,36 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.86041510e-06 * T2 - 1.44644715e-10 * T3 + 5.04066075e-15 * T4; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +2.25124300e+04 * invT - 8.39587100e+00 - + 2.53983100e+00 * logT - 8.16718500e-03 * T + + 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - + 8.64565500e-14 * T4; + } else { + // species 25: c3h4-a + species[25] = +1.95497200e+04 * invT + 3.95468660e+01 - + 9.77625600e+00 * logT - 2.65106900e-03 * T + + 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - + 2.54479050e-15 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +4.25770215e+03 * invT - 1.69002345e+01 - + 1.36242013e+00 * logT - 1.57636986e-02 * T + + 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + + 1.43985765e-13 * T4; + } else { + // species 40: c2h3co + species[40] = +1.92969514e+03 * invT + 3.24639464e+01 - + 9.37467676e+00 * logT - 3.95648450e-03 * T + + 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + + 1.18489490e-15 * T4; + } } // compute the e/(RT) at the given temperature @@ -4102,12 +4087,12 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + species[0] = +1.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - @@ -4213,10 +4198,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT; } else { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - @@ -4336,118 +4317,230 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 39: ch3o2h - species[39] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; - // species 59: c7h15-1 - species[59] = -1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + - 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - - 1.04590223e+03 * invT; - // species 63: c7h14-2 - species[63] = -2.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + - 3.96422523e-09 * T3 - 4.10692866e-13 * T4 - - 1.17362359e+04 * invT; - // species 66: c7h15o2-2 - species[66] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 67: c7h15o2-3 - species[67] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 68: c7h15o2-4 - species[68] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 78: c7h14ooh2-4o2 - species[78] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - - 3.46304788e+04 * invT; - // species 79: c7h14ooh3-5o2 - species[79] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - - 3.46304788e+04 * invT; - // species 80: c7h14ooh4-2o2 - species[80] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - - 3.46304788e+04 * invT; - } else { - // species 11: ho2 - species[11] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 39: ch3o2h - species[39] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; - // species 59: c7h15-1 - species[59] = +2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + - 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - - 9.20938221e+03 * invT; - // species 63: c7h14-2 - species[63] = +1.96192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + - 4.14569155e-10 * T3 - 1.91982357e-14 * T4 - - 1.96713162e+04 * invT; - // species 66: c7h15o2-2 - species[66] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 67: c7h15o2-3 - species[67] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 68: c7h15o2-4 - species[68] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 78: c7h14ooh2-4o2 - species[78] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - - 4.52873003e+04 * invT; - // species 79: c7h14ooh3-5o2 - species[79] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - - 4.52873003e+04 * invT; - // species 80: c7h14ooh4-2o2 - species[80] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - - 4.52873003e+04 * invT; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = -1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - - 1.12345534e+04 * invT; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = +1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - + 5.69663063e+03 * invT; } else { - // species 15: c2h6 - species[15] = +5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - - 1.37500014e+04 * invT; + // species 34: c2h5co + species[34] = +8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - + 8.47292283e+03 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = +9.41062760e-01 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + + 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - + 4.34315962e+03 * invT; } else { - // species 25: c3h4-a - species[25] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; + // species 45: c4h8ooh1-3 + species[45] = +1.66442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + + 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - + 1.01859280e+04 * invT; } - // species with midpoint at T=1388 kelvin + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = +1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - + 2.42260137e+04 * invT; + // species 52: nc3h7cho + species[52] = +8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - + 2.71032194e+04 * invT; + } else { + // species 33: c2h5cho + species[33] = +9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - + 2.74143135e+04 * invT; + // species 52: nc3h7cho + species[52] = +1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - + 3.15845348e+04 * invT; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; + // species 53: nc3h7co + species[53] = +1.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + + 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - + 8.58050888e+03 * invT; + } else { + // species 42: c3h5o + species[42] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; + // species 53: nc3h7co + species[53] = +1.20026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + + 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - + 1.25523385e+04 * invT; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = +5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - + 2.99841025e+04 * invT; + } else { + // species 56: nc4h9cho + species[56] = +1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - + 3.56826080e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = +1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - + 1.14675541e+04 * invT; + // species 60: c7h15-2 + species[60] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + // species 61: c7h15-3 + species[61] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + // species 62: c7h15-4 + species[62] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + } else { + // species 57: nc4h9co + species[57] = +1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - + 1.66537752e+04 * invT; + // species 60: c7h15-2 + species[60] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + // species 61: c7h15-3 + species[61] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + // species 62: c7h15-4 + species[62] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = +5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - + 9.50796505e+03 * invT; + // species 69: c7h14ooh1-3 + species[69] = +1.11462060e-01 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + + 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - + 1.29868314e+04 * invT; + } else { + // species 54: c2h5coch2 + species[54] = +1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - + 1.41284951e+04 * invT; + // species 69: c7h14ooh1-3 + species[69] = +2.62290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + + 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - + 2.24977070e+04 * invT; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + species[15] = -1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - + 1.12345534e+04 * invT; + } else { + // species 15: c2h6 + species[15] = +5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - + 1.37500014e+04 * invT; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = +3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - + 6.84394259e+02 * invT; + // species 46: pc4h9o2 + species[46] = +9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - + 1.08358103e+04 * invT; + } else { + // species 38: ch3o2 + species[38] = +4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - + 1.53574838e+03 * invT; + // species 46: pc4h9o2 + species[46] = +1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - + 1.60146054e+04 * invT; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = +1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - + 4.01065878e+04 * invT; + // species 86: nc7ket42 + species[86] = +1.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + + 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - + 5.27586830e+04 * invT; + } else { + // species 51: nc4ket13 + species[51] = +1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - + 4.59588851e+04 * invT; + // species 86: nc7ket42 + species[86] = +2.76572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + + 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - + 6.20252988e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = +1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - + 2.37391490e+04 * invT; + // species 84: nc7ket24 + species[84] = +5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + // species 85: nc7ket35 + species[85] = +5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = +2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - + 3.05468277e+04 * invT; + // species 84: nc7ket24 + species[84] = +2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + // species 85: nc7ket35 + species[85] = +2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + } + + // species with midpoint at T=1388 kelvin if (T < 1388) { // species 26: c3h6 species[26] = -6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + @@ -4484,27 +4577,197 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 5.82345477e+04 * invT; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 37: c2h5o + species[37] = -5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - + 3.35252925e+03 * invT; + // species 55: nc3h7coch2 + species[55] = -4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - + 1.23062238e+04 * invT; + // species 70: c7h14ooh2-3 + species[70] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 71: c7h14ooh2-4 + species[71] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 72: c7h14ooh3-2 + species[72] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 73: c7h14ooh3-4 + species[73] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 74: c7h14ooh3-5 + species[74] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 75: c7h14ooh4-2 + species[75] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 76: c7h14ooh4-3 + species[76] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; } else { - // species 27: c4h6 - species[27] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = -1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + - 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + - 1.49933591e+04 * invT; - // species 30: c4h8-1 - species[30] = -1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + // species 37: c2h5o + species[37] = +6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - + 6.07274953e+03 * invT; + // species 55: nc3h7coch2 + species[55] = +1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - + 1.76968561e+04 * invT; + // species 70: c7h14ooh2-3 + species[70] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 71: c7h14ooh2-4 + species[71] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 72: c7h14ooh3-2 + species[72] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 73: c7h14ooh3-4 + species[73] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 74: c7h14ooh3-5 + species[74] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 75: c7h14ooh4-2 + species[75] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 76: c7h14ooh4-3 + species[76] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 39: ch3o2h + species[39] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; + // species 59: c7h15-1 + species[59] = -1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + + 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - + 1.04590223e+03 * invT; + // species 63: c7h14-2 + species[63] = -2.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + + 3.96422523e-09 * T3 - 4.10692866e-13 * T4 - + 1.17362359e+04 * invT; + // species 66: c7h15o2-2 + species[66] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 67: c7h15o2-3 + species[67] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 68: c7h15o2-4 + species[68] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 78: c7h14ooh2-4o2 + species[78] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - + 3.46304788e+04 * invT; + // species 79: c7h14ooh3-5o2 + species[79] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - + 3.46304788e+04 * invT; + // species 80: c7h14ooh4-2o2 + species[80] = +4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - + 3.46304788e+04 * invT; + } else { + // species 11: ho2 + species[11] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 39: ch3o2h + species[39] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; + // species 59: c7h15-1 + species[59] = +2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + + 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - + 9.20938221e+03 * invT; + // species 63: c7h14-2 + species[63] = +1.96192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + + 4.14569155e-10 * T3 - 1.91982357e-14 * T4 - + 1.96713162e+04 * invT; + // species 66: c7h15o2-2 + species[66] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 67: c7h15o2-3 + species[67] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 68: c7h15o2-4 + species[68] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 78: c7h14ooh2-4o2 + species[78] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - + 4.52873003e+04 * invT; + // species 79: c7h14ooh3-5o2 + species[79] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - + 4.52873003e+04 * invT; + // species 80: c7h14ooh4-2o2 + species[80] = +3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - + 4.52873003e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = +8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - + 5.37233261e+03 * invT; + // species 58: nc7h16 + species[58] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; + } else { + // species 32: ch3coch2 + species[32] = +9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - + 8.44380462e+03 * invT; + // species 58: nc7h16 + species[58] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = -1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + + 1.49933591e+04 * invT; + // species 30: c4h8-1 + species[30] = -1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT; // species 35: c5h9 @@ -4542,6 +4805,19 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.96450604e+04 * invT; } + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 41: c2h3cho + species[41] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + } else { + // species 41: c2h3cho + species[41] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + } + // species with midpoint at T=1395 kelvin if (T < 1395) { // species 31: pc4h9 @@ -4571,157 +4847,56 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 3.41591419e+04 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - - 5.37233261e+03 * invT; - // species 58: nc7h16 - species[58] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 47: c3h5-a + species[47] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; } else { - // species 32: ch3coch2 - species[32] = +9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - - 8.44380462e+03 * invT; - // species 58: nc7h16 - species[58] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; + // species 47: c3h5-a + species[47] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - - 2.42260137e+04 * invT; - // species 52: nc3h7cho - species[52] = +8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - - 2.71032194e+04 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; } else { - // species 33: c2h5cho - species[33] = +9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - - 2.74143135e+04 * invT; - // species 52: nc3h7cho - species[52] = +1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - - 3.15845348e+04 * invT; + // species 27: c4h6 + species[27] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - - 5.69663063e+03 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 82: c7h14o2-4 + species[82] = -6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - + 2.67118295e+04 * invT; } else { - // species 34: c2h5co - species[34] = +8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - - 8.47292283e+03 * invT; + // species 82: c7h14o2-4 + species[82] = +2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - + 3.64349664e+04 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 37: c2h5o - species[37] = -5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - - 3.35252925e+03 * invT; - // species 55: nc3h7coch2 - species[55] = -4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - - 1.23062238e+04 * invT; - // species 70: c7h14ooh2-3 - species[70] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 71: c7h14ooh2-4 - species[71] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 72: c7h14ooh3-2 - species[72] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 73: c7h14ooh3-4 - species[73] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 74: c7h14ooh3-5 - species[74] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 75: c7h14ooh4-2 - species[75] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 76: c7h14ooh4-3 - species[76] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - } else { - // species 37: c2h5o - species[37] = +6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - - 6.07274953e+03 * invT; - // species 55: nc3h7coch2 - species[55] = +1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - - 1.76968561e+04 * invT; - // species 70: c7h14ooh2-3 - species[70] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 71: c7h14ooh2-4 - species[71] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 72: c7h14ooh3-2 - species[72] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 73: c7h14ooh3-4 - species[73] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 74: c7h14ooh3-5 - species[74] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 75: c7h14ooh4-2 - species[75] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 76: c7h14ooh4-3 - species[76] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = +3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - - 6.84394259e+02 * invT; - // species 46: pc4h9o2 - species[46] = +9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - - 1.08358103e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; } else { - // species 38: ch3o2 - species[38] = +4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - - 1.53574838e+03 * invT; - // species 46: pc4h9o2 - species[46] = +1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - - 1.60146054e+04 * invT; + // species 25: c3h4-a + species[25] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } // species with midpoint at T=1402 kelvin @@ -4736,147 +4911,324 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT; } +} - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 41: c2h3cho - species[41] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - } else { - // species 41: c2h3cho - species[41] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - } +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; - // species 53: nc3h7co - species[53] = +1.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + - 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - - 8.58050888e+03 * invT; - } else { - // species 42: c3h5o - species[42] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; - // species 53: nc3h7co - species[53] = +1.20026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + - 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - - 1.25523385e+04 * invT; - } + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00 + 2.54747466e+04 * invT; - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = +1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - - 2.37391490e+04 * invT; - // species 84: nc7ket24 - species[84] = +5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; - // species 85: nc7ket35 - species[85] = +5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: h2 + species[1] = +3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - + 1.01252100e+03 * invT; + // species 2: o + species[2] = +2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + + 2.91476400e+04 * invT; + // species 3: o2 + species[3] = +3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - + 1.00524900e+03 * invT; + // species 5: h2o + species[5] = +3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - + 3.02081100e+04 * invT; + // species 6: co + species[6] = +3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - + 1.43105400e+04 * invT; + // species 7: hco + species[7] = +2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + + 4.15992200e+03 * invT; + // species 8: co2 + species[8] = +2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - + 4.83731400e+04 * invT; + // species 9: ch3 + species[9] = +2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + + 1.64237800e+04 * invT; + // species 10: ch4 + species[10] = +7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - + 9.82522900e+03 * invT; + // species 12: h2o2 + species[12] = +3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - + 1.76631500e+04 * invT; + // species 13: ch2o + species[13] = +1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - + 1.48654000e+04 * invT; + // species 14: ch3o + species[14] = +2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + + 9.78601100e+02 * invT; + // species 16: c2h4 + species[16] = -8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + + 5.57304600e+03 * invT; + // species 17: c2h5 + species[17] = +2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + + 1.28704000e+04 * invT; + // species 18: c2h2 + species[18] = +2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + + 2.61244400e+04 * invT; + // species 19: c2h3 + species[19] = +2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + + 3.33522500e+04 * invT; + // species 20: ch2co + species[20] = +2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - + 7.63263700e+03 * invT; + // species 21: hcco + species[21] = +5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + + 1.96589200e+04 * invT; + // species 22: ch3co + species[22] = +3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - + 4.10850800e+03 * invT; + // species 23: ch2cho + species[23] = +3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + + 1.52147700e+03 * invT; + // species 24: ch3cho + species[24] = +2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - + 2.12458900e+04 * invT; + // species 28: nc3h7 + species[28] = +1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + + 9.71328100e+03 * invT; + // species 48: c3h3 + species[48] = +4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + + 3.98888300e+04 * invT; + // species 49: c3h2 + species[49] = +3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + + 6.35042100e+04 * invT; + // species 50: ch2(s) + species[50] = +3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + + 4.98936800e+04 * invT; + // species 87: n2 + species[87] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - + 1.02090000e+03 * invT; } else { - // species 44: c4h8ooh1-3o2 - species[44] = +2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - - 3.05468277e+04 * invT; - // species 84: nc7ket24 - species[84] = +2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; - // species 85: nc7ket35 - species[85] = +2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; + // species 1: h2 + species[1] = +2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - + 8.35034000e+02 * invT; + // species 2: o + species[2] = +2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + + 2.92308000e+04 * invT; + // species 3: o2 + species[3] = +3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - + 1.23393000e+03 * invT; + // species 5: h2o + species[5] = +2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - + 2.98992100e+04 * invT; + // species 6: co + species[6] = +3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - + 1.42683500e+04 * invT; + // species 7: hco + species[7] = +3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + + 3.91632400e+03 * invT; + // species 8: co2 + species[8] = +4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - + 4.89669600e+04 * invT; + // species 9: ch3 + species[9] = +2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + + 1.64378100e+04 * invT; + // species 10: ch4 + species[10] = +1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - + 1.00807900e+04 * invT; + // species 12: h2o2 + species[12] = +4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - + 1.80069600e+04 * invT; + // species 13: ch2o + species[13] = +2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - + 1.53203700e+04 * invT; + // species 14: ch3o + species[14] = +3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + + 1.27832500e+02 * invT; + // species 16: c2h4 + species[16] = +3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + + 4.42828900e+03 * invT; + // species 17: c2h5 + species[17] = +7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + + 1.06745500e+04 * invT; + // species 18: c2h2 + species[18] = +4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + + 2.56676600e+04 * invT; + // species 19: c2h3 + species[19] = +5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + + 3.18543500e+04 * invT; + // species 20: ch2co + species[20] = +6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - + 8.58340200e+03 * invT; + // species 21: hcco + species[21] = +6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + + 1.90151300e+04 * invT; + // species 22: ch3co + species[22] = +5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - + 5.18786300e+03 * invT; + // species 23: ch2cho + species[23] = +5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + + 4.90321800e+02 * invT; + // species 24: ch3cho + species[24] = +5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - + 2.26456900e+04 * invT; + // species 28: nc3h7 + species[28] = +7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + + 7.57940200e+03 * invT; + // species 48: c3h3 + species[48] = +8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + + 3.84742000e+04 * invT; + // species 49: c3h2 + species[49] = +7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + + 6.25972200e+04 * invT; + // species 50: ch2(s) + species[50] = +3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + + 4.98497500e+04 * invT; + // species 87: n2 + species[87] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - + 9.22797700e+02 * invT; + } + + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: oh + species[4] = +3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + + 3.74321252e+03 * invT; + } else { + // species 4: oh + species[4] = +2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + + 4.12085374e+03 * invT; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = +2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - + 5.69663063e+03 * invT; + } else { + // species 34: c2h5co + species[34] = +9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - + 8.47292283e+03 * invT; } // species with midpoint at T=1377 kelvin if (T < 1377) { // species 45: c4h8ooh1-3 - species[45] = +9.41062760e-01 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + + species[45] = +1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - 4.34315962e+03 * invT; } else { // species 45: c4h8ooh1-3 - species[45] = +1.66442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + + species[45] = +1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - 1.01859280e+04 * invT; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 47: c3h5-a - species[47] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - } else { - // species 47: c3h5-a - species[47] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - - 4.01065878e+04 * invT; - // species 86: nc7ket42 - species[86] = +1.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + - 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - - 5.27586830e+04 * invT; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = +2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - + 2.42260137e+04 * invT; + // species 52: nc3h7cho + species[52] = +1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - + 2.71032194e+04 * invT; } else { - // species 51: nc4ket13 - species[51] = +1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - - 4.59588851e+04 * invT; - // species 86: nc7ket42 - species[86] = +2.76572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + - 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - - 6.20252988e+04 * invT; + // species 33: c2h5cho + species[33] = +1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - + 2.74143135e+04 * invT; + // species 52: nc3h7cho + species[52] = +1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - + 3.15845348e+04 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - - 9.50796505e+03 * invT; - // species 69: c7h14ooh1-3 - species[69] = +1.11462060e-01 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + - 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - - 1.29868314e+04 * invT; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; + // species 53: nc3h7co + species[53] = +2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + + 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - + 8.58050888e+03 * invT; } else { - // species 54: c2h5coch2 - species[54] = +1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - - 1.41284951e+04 * invT; - // species 69: c7h14ooh1-3 - species[69] = +2.62290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + - 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - - 2.24977070e+04 * invT; + // species 42: c3h5o + species[42] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; + // species 53: nc3h7co + species[53] = +1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + + 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - + 1.25523385e+04 * invT; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 56: nc4h9cho - species[56] = +5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + species[56] = +1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT; } else { // species 56: nc4h9cho - species[56] = +1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + species[56] = +1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT; } @@ -4884,295 +5236,257 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) // species with midpoint at T=1382 kelvin if (T < 1382) { // species 57: nc4h9co - species[57] = +1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + species[57] = +2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT; // species 60: c7h15-2 - species[60] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + species[60] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT; // species 61: c7h15-3 - species[61] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + species[61] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT; // species 62: c7h15-4 - species[62] = -1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + species[62] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT; } else { // species 57: nc4h9co - species[57] = +1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + species[57] = +1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT; // species 60: c7h15-2 - species[60] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + species[60] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT; // species 61: c7h15-3 - species[61] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + species[61] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT; // species 62: c7h15-4 - species[62] = +2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + species[62] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 82: c7h14o2-4 - species[82] = -6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + - 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - - 2.67118295e+04 * invT; - } else { - // species 82: c7h14o2-4 - species[82] = +2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + - 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - - 3.64349664e+04 * invT; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = +1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - + 9.50796505e+03 * invT; + // species 69: c7h14ooh1-3 + species[69] = +1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + + 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - + 1.29868314e+04 * invT; + } else { + // species 54: c2h5coch2 + species[54] = +1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - + 1.41284951e+04 * invT; + // species 69: c7h14ooh1-3 + species[69] = +2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + + 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - + 2.24977070e+04 * invT; } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species 1: h2 - species[1] = +3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - - 1.01252100e+03 * invT; - // species 2: o - species[2] = +2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + - 2.91476400e+04 * invT; - // species 3: o2 - species[3] = +3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - - 1.00524900e+03 * invT; - // species 5: h2o - species[5] = +3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - - 3.02081100e+04 * invT; - // species 6: co - species[6] = +3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - - 1.43105400e+04 * invT; - // species 7: hco - species[7] = +2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + - 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + - 4.15992200e+03 * invT; - // species 8: co2 - species[8] = +2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - - 4.83731400e+04 * invT; - // species 9: ch3 - species[9] = +2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + - 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + - 1.64237800e+04 * invT; - // species 10: ch4 - species[10] = +7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - - 9.82522900e+03 * invT; - // species 12: h2o2 - species[12] = +3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - - 1.76631500e+04 * invT; - // species 13: ch2o - species[13] = +1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + - 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - - 1.48654000e+04 * invT; - // species 14: ch3o - species[14] = +2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + - 9.78601100e+02 * invT; - // species 16: c2h4 - species[16] = -8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + - 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + - 5.57304600e+03 * invT; - // species 17: c2h5 - species[17] = +2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + - 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + - 1.28704000e+04 * invT; - // species 18: c2h2 - species[18] = +2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + - 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + - 2.61244400e+04 * invT; - // species 19: c2h3 - species[19] = +2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + - 3.33522500e+04 * invT; - // species 20: ch2co - species[20] = +2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - - 7.63263700e+03 * invT; - // species 21: hcco - species[21] = +5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + - 1.96589200e+04 * invT; - // species 22: ch3co - species[22] = +3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - - 4.10850800e+03 * invT; - // species 23: ch2cho - species[23] = +3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + - 1.52147700e+03 * invT; - // species 24: ch3cho - species[24] = +2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - - 2.12458900e+04 * invT; - // species 28: nc3h7 - species[28] = +1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + - 9.71328100e+03 * invT; - // species 48: c3h3 - species[48] = +4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + - 3.98888300e+04 * invT; - // species 49: c3h2 - species[49] = +3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + - 6.35042100e+04 * invT; - // species 50: ch2(s) - species[50] = +3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + - 4.98936800e+04 * invT; - // species 87: n2 - species[87] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - - 1.02090000e+03 * invT; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + species[15] = -2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - + 1.12345534e+04 * invT; } else { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species 1: h2 - species[1] = +2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - - 8.35034000e+02 * invT; - // species 2: o - species[2] = +2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + - 2.92308000e+04 * invT; - // species 3: o2 - species[3] = +3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - - 1.23393000e+03 * invT; - // species 5: h2o - species[5] = +2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - - 2.98992100e+04 * invT; - // species 6: co - species[6] = +3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - - 1.42683500e+04 * invT; - // species 7: hco - species[7] = +3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + - 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + - 3.91632400e+03 * invT; - // species 8: co2 - species[8] = +4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - - 4.89669600e+04 * invT; - // species 9: ch3 - species[9] = +2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + - 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + - 1.64378100e+04 * invT; - // species 10: ch4 - species[10] = +1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - - 1.00807900e+04 * invT; - // species 12: h2o2 - species[12] = +4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - - 1.80069600e+04 * invT; - // species 13: ch2o - species[13] = +2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + - 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - - 1.53203700e+04 * invT; - // species 14: ch3o - species[14] = +3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + - 1.27832500e+02 * invT; - // species 16: c2h4 - species[16] = +3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + - 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + - 4.42828900e+03 * invT; - // species 17: c2h5 - species[17] = +7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + - 1.06745500e+04 * invT; - // species 18: c2h2 - species[18] = +4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + - 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + - 2.56676600e+04 * invT; - // species 19: c2h3 - species[19] = +5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + - 3.18543500e+04 * invT; - // species 20: ch2co - species[20] = +6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - - 8.58340200e+03 * invT; - // species 21: hcco - species[21] = +6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + - 1.90151300e+04 * invT; - // species 22: ch3co - species[22] = +5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + - 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - - 5.18786300e+03 * invT; - // species 23: ch2cho - species[23] = +5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + - 4.90321800e+02 * invT; - // species 24: ch3cho - species[24] = +5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + - 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - - 2.26456900e+04 * invT; - // species 28: nc3h7 - species[28] = +7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + - 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + - 7.57940200e+03 * invT; - // species 48: c3h3 - species[48] = +8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + - 3.84742000e+04 * invT; - // species 49: c3h2 - species[49] = +7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + - 6.25972200e+04 * invT; - // species 50: ch2(s) - species[50] = +3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + - 4.98497500e+04 * invT; - // species 87: n2 - species[87] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - - 9.22797700e+02 * invT; + // species 15: c2h6 + species[15] = +6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - + 1.37500014e+04 * invT; } - // species with midpoint at T=1357 kelvin - if (T < 1357) { - // species 4: oh - species[4] = +3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + - 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + - 3.74321252e+03 * invT; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = +4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - + 6.84394259e+02 * invT; + // species 46: pc4h9o2 + species[46] = +1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - + 1.08358103e+04 * invT; } else { - // species 4: oh - species[4] = +2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + - 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + - 4.12085374e+03 * invT; + // species 38: ch3o2 + species[38] = +5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - + 1.53574838e+03 * invT; + // species 46: pc4h9o2 + species[46] = +1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - + 1.60146054e+04 * invT; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = +2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - + 4.01065878e+04 * invT; + // species 86: nc7ket42 + species[86] = +2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + + 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - + 5.27586830e+04 * invT; + } else { + // species 51: nc4ket13 + species[51] = +1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - + 4.59588851e+04 * invT; + // species 86: nc7ket42 + species[86] = +2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + + 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - + 6.20252988e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = +2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - + 2.37391490e+04 * invT; + // species 84: nc7ket24 + species[84] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + // species 85: nc7ket35 + species[85] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = +2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - + 3.05468277e+04 * invT; + // species 84: nc7ket24 + species[84] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + // species 85: nc7ket35 + species[85] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 + species[26] = +3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + + 1.06688164e+03 * invT; + // species 65: c7h15o2-1 + species[65] = +1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - + 1.92918765e+04 * invT; + // species 77: c7h14ooh1-3o2 + species[77] = +1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - + 3.22790229e+04 * invT; + // species 83: nc7ket13 + species[83] = +2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + + 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - + 4.87965510e+04 * invT; + } else { + // species 26: c3h6 + species[26] = +8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - + 1.87821271e+03 * invT; + // species 65: c7h15o2-1 + species[65] = +2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - + 2.81113392e+04 * invT; + // species 77: c7h14ooh1-3o2 + species[77] = +3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + + 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - + 4.27171859e+04 * invT; + // species 83: nc7ket13 + species[83] = +2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + + 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - + 5.82345477e+04 * invT; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 37: c2h5o + species[37] = +4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - + 3.35252925e+03 * invT; + // species 55: nc3h7coch2 + species[55] = +9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - + 1.23062238e+04 * invT; + // species 70: c7h14ooh2-3 + species[70] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 71: c7h14ooh2-4 + species[71] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 72: c7h14ooh3-2 + species[72] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 73: c7h14ooh3-4 + species[73] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 74: c7h14ooh3-5 + species[74] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 75: c7h14ooh4-2 + species[75] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + // species 76: c7h14ooh4-3 + species[76] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; + } else { + // species 37: c2h5o + species[37] = +7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - + 6.07274953e+03 * invT; + // species 55: nc3h7coch2 + species[55] = +1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - + 1.76968561e+04 * invT; + // species 70: c7h14ooh2-3 + species[70] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 71: c7h14ooh2-4 + species[71] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 72: c7h14ooh3-2 + species[72] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 73: c7h14ooh3-4 + species[73] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 74: c7h14ooh3-5 + species[74] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 75: c7h14ooh4-2 + species[75] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + // species 76: c7h14ooh4-3 + species[76] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; } // species with midpoint at T=1390 kelvin @@ -5260,104 +5574,49 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.52873003e+04 * invT; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = -2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - - 1.12345534e+04 * invT; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = +1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - + 5.37233261e+03 * invT; + // species 58: nc7h16 + species[58] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; } else { - // species 15: c2h6 - species[15] = +6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - - 1.37500014e+04 * invT; + // species 32: ch3coch2 + species[32] = +1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - + 8.44380462e+03 * invT; + // species 58: nc7h16 + species[58] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; - } else { - // species 25: c3h4-a - species[25] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; - } - - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 26: c3h6 - species[26] = +3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + - 1.06688164e+03 * invT; - // species 65: c7h15o2-1 - species[65] = +1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + - 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - - 1.92918765e+04 * invT; - // species 77: c7h14ooh1-3o2 - species[77] = +1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + - 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - - 3.22790229e+04 * invT; - // species 83: nc7ket13 - species[83] = +2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + - 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - - 4.87965510e+04 * invT; - } else { - // species 26: c3h6 - species[26] = +8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - - 1.87821271e+03 * invT; - // species 65: c7h15o2-1 - species[65] = +2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + - 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - - 2.81113392e+04 * invT; - // species 77: c7h14ooh1-3o2 - species[77] = +3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + - 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - - 4.27171859e+04 * invT; - // species 83: nc7ket13 - species[83] = +2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + - 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - - 5.82345477e+04 * invT; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; - } else { - // species 27: c4h6 - species[27] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = -3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + - 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + - 1.49933591e+04 * invT; - // species 30: c4h8-1 - species[30] = -8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - - 1.57875035e+03 * invT; - // species 35: c5h9 - species[35] = -1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + - 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + - 1.25589824e+04 * invT; - // species 36: c5h10-1 - species[36] = -1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - - 4.46546666e+03 * invT; - // species 64: c7h14-3 - species[64] = -2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + - 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - - 1.15141029e+04 * invT; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = -3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + + 1.49933591e+04 * invT; + // species 30: c4h8-1 + species[30] = -8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - + 1.57875035e+03 * invT; + // species 35: c5h9 + species[35] = -1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + + 1.25589824e+04 * invT; + // species 36: c5h10-1 + species[36] = -1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - + 4.46546666e+03 * invT; + // species 64: c7h14-3 + species[64] = -2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - + 1.15141029e+04 * invT; } else { // species 29: c4h7 species[29] = +1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + @@ -5381,6 +5640,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.96450604e+04 * invT; } + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 41: c2h3cho + species[41] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + } else { + // species 41: c2h3cho + species[41] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + } + // species with midpoint at T=1395 kelvin if (T < 1395) { // species 31: pc4h9 @@ -5410,365 +5682,70 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.41591419e+04 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - - 5.37233261e+03 * invT; - // species 58: nc7h16 - species[58] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 47: c3h5-a + species[47] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; } else { - // species 32: ch3coch2 - species[32] = +1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - - 8.44380462e+03 * invT; - // species 58: nc7h16 - species[58] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; + // species 47: c3h5-a + species[47] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - - 2.42260137e+04 * invT; - // species 52: nc3h7cho - species[52] = +1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - - 2.71032194e+04 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; } else { - // species 33: c2h5cho - species[33] = +1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - - 2.74143135e+04 * invT; - // species 52: nc3h7cho - species[52] = +1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - - 3.15845348e+04 * invT; + // species 27: c4h6 + species[27] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - - 5.69663063e+03 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 82: c7h14o2-4 + species[82] = -5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - + 2.67118295e+04 * invT; } else { - // species 34: c2h5co - species[34] = +9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - - 8.47292283e+03 * invT; + // species 82: c7h14o2-4 + species[82] = +2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - + 3.64349664e+04 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 37: c2h5o - species[37] = +4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - - 3.35252925e+03 * invT; - // species 55: nc3h7coch2 - species[55] = +9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - - 1.23062238e+04 * invT; - // species 70: c7h14ooh2-3 - species[70] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 71: c7h14ooh2-4 - species[71] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 72: c7h14ooh3-2 - species[72] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 73: c7h14ooh3-4 - species[73] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 74: c7h14ooh3-5 - species[74] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 75: c7h14ooh4-2 - species[75] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - // species 76: c7h14ooh4-3 - species[76] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; } else { - // species 37: c2h5o - species[37] = +7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - - 6.07274953e+03 * invT; - // species 55: nc3h7coch2 - species[55] = +1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - - 1.76968561e+04 * invT; - // species 70: c7h14ooh2-3 - species[70] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 71: c7h14ooh2-4 - species[71] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 72: c7h14ooh3-2 - species[72] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 73: c7h14ooh3-4 - species[73] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 74: c7h14ooh3-5 - species[74] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 75: c7h14ooh4-2 - species[75] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - // species 76: c7h14ooh4-3 - species[76] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; + // species 25: c3h4-a + species[25] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = +4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - - 6.84394259e+02 * invT; - // species 46: pc4h9o2 - species[46] = +1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - - 1.08358103e+04 * invT; - } else { - // species 38: ch3o2 - species[38] = +5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - - 1.53574838e+03 * invT; - // species 46: pc4h9o2 - species[46] = +1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - - 1.60146054e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; } else { // species 40: c2h3co species[40] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT; } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 41: c2h3cho - species[41] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - } else { - // species 41: c2h3cho - species[41] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - } - - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; - // species 53: nc3h7co - species[53] = +2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + - 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - - 8.58050888e+03 * invT; - } else { - // species 42: c3h5o - species[42] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; - // species 53: nc3h7co - species[53] = +1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + - 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - - 1.25523385e+04 * invT; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = +2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - - 2.37391490e+04 * invT; - // species 84: nc7ket24 - species[84] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; - // species 85: nc7ket35 - species[85] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = +2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - - 3.05468277e+04 * invT; - // species 84: nc7ket24 - species[84] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; - // species 85: nc7ket35 - species[85] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = +1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + - 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - - 4.34315962e+03 * invT; - } else { - // species 45: c4h8ooh1-3 - species[45] = +1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + - 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - - 1.01859280e+04 * invT; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 47: c3h5-a - species[47] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - } else { - // species 47: c3h5-a - species[47] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - - 4.01065878e+04 * invT; - // species 86: nc7ket42 - species[86] = +2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + - 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - - 5.27586830e+04 * invT; - } else { - // species 51: nc4ket13 - species[51] = +1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - - 4.59588851e+04 * invT; - // species 86: nc7ket42 - species[86] = +2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + - 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - - 6.20252988e+04 * invT; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - - 9.50796505e+03 * invT; - // species 69: c7h14ooh1-3 - species[69] = +1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + - 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - - 1.29868314e+04 * invT; - } else { - // species 54: c2h5coch2 - species[54] = +1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - - 1.41284951e+04 * invT; - // species 69: c7h14ooh1-3 - species[69] = +2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + - 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - - 2.24977070e+04 * invT; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = +1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + - 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - - 2.99841025e+04 * invT; - } else { - // species 56: nc4h9cho - species[56] = +1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + - 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - - 3.56826080e+04 * invT; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = +2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + - 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - - 1.14675541e+04 * invT; - // species 60: c7h15-2 - species[60] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - // species 61: c7h15-3 - species[61] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - // species 62: c7h15-4 - species[62] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - } else { - // species 57: nc4h9co - species[57] = +1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + - 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - - 1.66537752e+04 * invT; - // species 60: c7h15-2 - species[60] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - // species 61: c7h15-3 - species[61] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - // species 62: c7h15-4 - species[62] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - } - - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 82: c7h14o2-4 - species[82] = -5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + - 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - - 2.67118295e+04 * invT; - } else { - // species 82: c7h14o2-4 - species[82] = +2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + - 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - - 3.64349664e+04 * invT; - } } // compute the S/R at the given temperature (Eq 21) @@ -5780,12 +5757,12 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00 * logT - 4.65341317e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.65341317e-01; // species 1: h2 species[1] = +3.29812400e+00 * logT + 8.24944200e-04 * T - 4.07150750e-07 * T2 - 3.15847800e-11 * T3 + @@ -5891,10 +5868,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - 6.11213750e-13 * T4 + 3.95037200e+00; } else { - // species 0: h - species[0] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.65341317e-01; // species 1: h2 species[1] = +2.99142300e+00 * logT + 7.00064400e-04 * T - 2.81691450e-08 * T2 - 3.07719267e-12 * T3 + @@ -6014,89 +5987,143 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.55120040e-16 * T4 + 7.10667307e+00; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +3.18310656e+00 * logT + 3.66767950e-03 * T - - 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + - 3.77849780e-14 * T4 + 8.39371099e+00; - // species 39: ch3o2h - species[39] = +3.23442817e+00 * logT + 1.90129767e-02 * T - - 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - - 1.02957555e-13 * T4 + 9.25623949e+00; - // species 59: c7h15-1 - species[59] = -4.99570406e-01 * logT + 8.08826467e-02 * T - - 2.50266377e-05 * T2 + 5.21831027e-09 * T3 - - 4.91540568e-13 * T4 + 3.46564011e+01; - // species 63: c7h14-2 - species[63] = -1.16533279e+00 * logT + 7.90439806e-02 * T - - 2.48050833e-05 * T2 + 5.28563363e-09 * T3 - - 5.13366082e-13 * T4 + 3.59871070e+01; - // species 66: c7h15o2-2 - species[66] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.29433435e+01; - // species 67: c7h15o2-3 - species[67] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.29433435e+01; - // species 68: c7h15o2-4 - species[68] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.22538619e+01; - // species 78: c7h14ooh2-4o2 - species[78] = +1.40912479e+00 * logT + 1.10720834e-01 * T - - 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - - 1.57087672e-12 * T4 + 3.16223383e+01; - // species 79: c7h14ooh3-5o2 - species[79] = +1.40912479e+00 * logT + 1.10720834e-01 * T - - 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - - 1.57087672e-12 * T4 + 3.16223383e+01; - // species 80: c7h14ooh4-2o2 - species[80] = +1.40912479e+00 * logT + 1.10720834e-01 * T - - 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - - 1.57087672e-12 * T4 + 3.16223383e+01; - } else { - // species 11: ho2 - species[11] = +4.10547423e+00 * logT + 2.38452835e-03 * T - - 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - - 1.79100027e-15 * T4 + 3.12515836e+00; - // species 39: ch3o2h - species[39] = +8.43117091e+00 * logT + 8.06817909e-03 * T - - 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - - 6.26730365e-15 * T4 - 1.91170629e+01; - // species 59: c7h15-1 - species[59] = +2.17940709e+01 * logT + 3.26280243e-02 * T - - 5.55691220e-06 * T2 + 5.73557160e-10 * T3 - - 2.49091750e-14 * T4 - 8.64954311e+01; - // species 63: c7h14-2 - species[63] = +2.06192047e+01 * logT + 3.14852991e-02 * T - - 5.35810285e-06 * T2 + 5.52758873e-10 * T3 - - 2.39977946e-14 * T4 - 8.22519387e+01; - // species 66: c7h15o2-2 - species[66] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.05407563e+02; - // species 67: c7h15o2-3 - species[67] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.05407563e+02; - // species 68: c7h15o2-4 - species[68] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.06097045e+02; - // species 78: c7h14ooh2-4o2 - species[78] = +3.28358296e+01 * logT + 3.32767285e-02 * T - - 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - - 2.66086048e-14 * T4 - 1.35975710e+02; - // species 79: c7h14ooh3-5o2 - species[79] = +3.28358296e+01 * logT + 3.32767285e-02 * T - - 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - - 2.66086048e-14 * T4 - 1.35975710e+02; - // species 80: c7h14ooh4-2o2 - species[80] = +3.28358296e+01 * logT + 3.32767285e-02 * T - - 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - - 2.66086048e-14 * T4 - 1.35975710e+02; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + species[34] = +2.93313946e+00 * logT + 2.47427911e-02 * T - + 6.06110015e-06 * T2 + 7.82336827e-10 * T3 - + 1.31710834e-14 * T4 + 1.35958355e+01; + } else { + // species 34: c2h5co + species[34] = +9.87881997e+00 * logT + 1.17515676e-02 * T - + 2.00307461e-06 * T2 + 2.06950206e-10 * T3 - + 8.99588063e-15 * T4 - 2.49235196e+01; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + species[45] = +1.94106276e+00 * logT + 5.18789351e-02 * T - + 1.55205841e-05 * T2 + 2.87856294e-09 * T3 - + 2.10710499e-13 * T4 + 2.40230471e+01; + } else { + // species 45: c4h8ooh1-3 + species[45] = +1.76442170e+01 * logT + 1.91706536e-02 * T - + 3.28584320e-06 * T2 + 3.40821903e-10 * T3 - + 1.48576184e-14 * T4 - 6.17115813e+01; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + species[33] = +2.16308444e+00 * logT + 2.95501264e-02 * T - + 7.62231260e-06 * T2 + 1.16501316e-09 * T3 - + 5.97241567e-14 * T4 + 1.61153348e+01; + // species 52: nc3h7cho + species[52] = +1.87415959e+00 * logT + 4.19240315e-02 * T - + 1.17574389e-05 * T2 + 2.08971224e-09 * T3 - + 1.52360977e-13 * T4 + 1.91568574e+01; + } else { + // species 33: c2h5cho + species[33] = +1.02427695e+01 * logT + 1.39641989e-02 * T - + 2.38124000e-06 * T2 + 2.46035235e-10 * T3 - + 1.06939876e-14 * T4 - 2.85346843e+01; + // species 52: nc3h7cho + species[52] = +1.35988068e+01 * logT + 1.81652474e-02 * T - + 3.08922229e-06 * T2 + 3.18660069e-10 * T3 - + 1.38360739e-14 * T4 - 4.51790228e+01; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + species[42] = +1.19822582e+00 * logT + 3.05579837e-02 * T - + 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - + 1.04963640e-13 * T4 + 2.15566221e+01; + // species 53: nc3h7co + species[53] = +2.67256826e+00 * logT + 3.71198825e-02 * T - + 1.03431429e-05 * T2 + 1.82957963e-09 * T3 - + 1.33966046e-13 * T4 + 1.64848950e+01; + } else { + // species 42: c3h5o + species[42] = +1.02551752e+01 * logT + 1.14983720e-02 * T - + 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - + 8.46394807e-15 * T4 - 2.77655042e+01; + // species 53: nc3h7co + species[53] = +1.30026331e+01 * logT + 1.63104877e-02 * T - + 2.78821450e-06 * T2 + 2.88556876e-10 * T3 - + 1.25563917e-14 * T4 - 4.02608515e+01; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + species[56] = +1.59663472e+00 * logT + 5.43541416e-02 * T - + 1.60510326e-05 * T2 + 3.11924520e-09 * T3 - + 2.66722330e-13 * T4 + 2.21281498e+01; + } else { + // species 56: nc4h9cho + species[56] = +1.67965163e+01 * logT + 2.25684519e-02 * T - + 3.83815794e-06 * T2 + 3.95897897e-10 * T3 - + 1.71886389e-14 * T4 - 6.09063312e+01; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + species[57] = +2.43530238e+00 * logT + 4.93682376e-02 * T - + 1.44941541e-05 * T2 + 2.80954604e-09 * T3 - + 2.42071793e-13 * T4 + 1.92695879e+01; + // species 60: c7h15-2 + species[60] = -3.79155767e-02 * logT + 7.56726570e-02 * T - + 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - + 1.23090186e-13 * T4 + 3.37321506e+01; + // species 61: c7h15-3 + species[61] = -3.79155767e-02 * logT + 7.56726570e-02 * T - + 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - + 1.23090186e-13 * T4 + 3.37321506e+01; + // species 62: c7h15-4 + species[62] = -3.79155767e-02 * logT + 7.56726570e-02 * T - + 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - + 1.23090186e-13 * T4 + 3.30426690e+01; + } else { + // species 57: nc4h9co + species[57] = +1.61782939e+01 * logT + 2.07991920e-02 * T - + 3.55893946e-06 * T2 + 3.68533250e-10 * T3 - + 1.60424297e-14 * T4 - 5.58943579e+01; + // species 60: c7h15-2 + species[60] = +2.16368842e+01 * logT + 3.23324804e-02 * T - + 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - + 2.42943523e-14 * T4 - 8.52209653e+01; + // species 61: c7h15-3 + species[61] = +2.16368842e+01 * logT + 3.23324804e-02 * T - + 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - + 2.42943523e-14 * T4 - 8.52209653e+01; + // species 62: c7h15-4 + species[62] = +2.16368842e+01 * logT + 3.23324804e-02 * T - + 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - + 2.42943523e-14 * T4 - 8.59104470e+01; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + species[54] = +1.54013856e+00 * logT + 4.39486258e-02 * T - + 1.48501211e-05 * T2 + 3.51651043e-09 * T3 - + 3.96496922e-13 * T4 + 1.99706641e+01; + // species 69: c7h14ooh1-3 + species[69] = +1.11146206e+00 * logT + 8.91595392e-02 * T - + 2.83676191e-05 * T2 + 5.96300313e-09 * T3 - + 5.55650515e-13 * T4 + 3.29200052e+01; + } else { + // species 54: c2h5coch2 + species[54] = +1.42098738e+01 * logT + 1.57866459e-02 * T - + 2.75264591e-06 * T2 + 2.88623513e-10 * T3 - + 1.26728332e-14 * T4 - 4.87132911e+01; + // species 69: c7h14ooh1-3 + species[69] = +2.72290222e+01 * logT + 3.24921901e-02 * T - + 5.56298790e-06 * T2 + 5.76429593e-10 * T3 - + 2.51070815e-14 * T4 - 1.08901784e+02; } // species with midpoint at T=1384 kelvin @@ -6112,17 +6139,75 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.97254330e-15 * T4 - 1.30081250e+01; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +2.53983100e+00 * logT + 1.63343700e-02 * T - - 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + - 4.32282750e-13 * T4 + 9.93570200e+00; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + species[38] = +4.26146906e+00 * logT + 1.00873599e-02 * T - + 1.60753092e-06 * T2 + 6.98030890e-11 * T3 + + 1.04584776e-14 * T4 + 5.16330320e+00; + // species 46: pc4h9o2 + species[46] = +1.94363650e+00 * logT + 5.15513163e-02 * T - + 1.64142200e-05 * T2 + 3.76882867e-09 * T3 - + 4.25296515e-13 * T4 + 2.13503149e+01; } else { - // species 25: c3h4-a - species[25] = +9.77625600e+00 * logT + 5.30213800e-03 * T - - 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + - 1.27239525e-14 * T4 - 3.07706100e+01; + // species 38: ch3o2 + species[38] = +5.95787891e+00 * logT + 7.90728626e-03 * T - + 1.34123117e-06 * T2 + 1.37963779e-10 * T3 - + 5.97518325e-15 * T4 - 4.71963886e+00; + // species 46: pc4h9o2 + species[46] = +1.57845448e+01 * logT + 2.15210910e-02 * T - + 3.72454509e-06 * T2 + 3.88526903e-10 * T3 - + 1.69971402e-14 * T4 - 5.40388525e+01; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + species[51] = +2.74883461e+00 * logT + 5.86936745e-02 * T - + 2.24802947e-05 * T2 + 6.10667100e-09 * T3 - + 7.79413423e-13 * T4 + 1.88072090e+01; + // species 86: nc7ket42 + species[86] = +2.32269738e+00 * logT + 9.45160149e-02 * T - + 3.49528590e-05 * T2 + 9.32576387e-09 * T3 - + 1.18561108e-12 * T4 + 2.53458269e+01; + } else { + // species 51: nc4ket13 + species[51] = +1.96430808e+01 * logT + 1.80940566e-02 * T - + 3.16531616e-06 * T2 + 3.32620133e-10 * T3 - + 1.46269114e-14 * T4 - 7.16905094e+01; + // species 86: nc7ket42 + species[86] = +2.86572867e+01 * logT + 3.21567908e-02 * T - + 5.59807850e-06 * T2 + 5.86316667e-10 * T3 - + 2.57229900e-14 * T4 - 1.16135256e+02; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + species[44] = +2.22400728e+00 * logT + 7.04994620e-02 * T - + 2.83489413e-05 * T2 + 8.08759170e-09 * T3 - + 1.07428865e-12 * T4 + 2.38371533e+01; + // species 84: nc7ket24 + species[84] = +1.52936692e+00 * logT + 9.58173466e-02 * T - + 3.48344260e-05 * T2 + 8.98467940e-09 * T3 - + 1.09682032e-12 * T4 + 2.93851334e+01; + // species 85: nc7ket35 + species[85] = +1.52936692e+00 * logT + 9.58173466e-02 * T - + 3.48344260e-05 * T2 + 8.98467940e-09 * T3 - + 1.09682032e-12 * T4 + 2.93851334e+01; + } else { + // species 44: c4h8ooh1-3o2 + species[44] = +2.23244015e+01 * logT + 2.05474775e-02 * T - + 3.59538174e-06 * T2 + 3.77871787e-10 * T3 - + 1.66186096e-14 * T4 - 8.32666070e+01; + // species 84: nc7ket24 + species[84] = +2.88330388e+01 * logT + 3.20168096e-02 * T - + 5.57542280e-06 * T2 + 5.84087197e-10 * T3 - + 2.56301128e-14 * T4 - 1.17499704e+02; + // species 85: nc7ket35 + species[85] = +2.88330388e+01 * logT + 3.20168096e-02 * T - + 5.57542280e-06 * T2 + 5.84087197e-10 * T3 - + 2.56301128e-14 * T4 - 1.17499704e+02; } // species with midpoint at T=1388 kelvin @@ -6162,148 +6247,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.52904247e-14 * T4 - 1.18064324e+02; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = -1.43095121e+00 * logT + 4.78706062e-02 * T - - 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - - 8.92896267e-13 * T4 + 2.90825833e+01; - } else { - // species 27: c4h6 - species[27] = +1.11633789e+01 * logT + 1.37163965e-02 * T - - 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - - 1.05871551e-14 * T4 - 3.69847949e+01; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = -3.50508352e-01 * logT + 4.26511243e-02 * T - - 1.45489687e-05 * T2 + 3.51346380e-09 * T3 - - 4.00149635e-13 * T4 + 2.67295696e+01; - // species 30: c4h8-1 - species[30] = -8.31372089e-01 * logT + 4.52580978e-02 * T - - 1.46829280e-05 * T2 + 3.34068120e-09 * T3 - - 3.57979200e-13 * T4 + 2.95084236e+01; - // species 35: c5h9 - species[35] = -1.38013950e+00 * logT + 5.57608487e-02 * T - - 1.85071964e-05 * T2 + 4.22946337e-09 * T3 - - 4.46347087e-13 * T4 + 3.26441304e+01; - // species 36: c5h10-1 - species[36] = -1.06223481e+00 * logT + 5.74218294e-02 * T - - 1.87243445e-05 * T2 + 4.24549963e-09 * T3 - - 4.49024472e-13 * T4 + 3.22739790e+01; - // species 64: c7h14-3 - species[64] = -2.03026994e+00 * logT + 8.26324377e-02 * T - - 2.72757236e-05 * T2 + 6.25686073e-09 * T3 - - 6.68928050e-13 * T4 + 4.02316266e+01; - } else { - // species 29: c4h7 - species[29] = +1.12103578e+01 * logT + 1.60483196e-02 * T - - 2.73251146e-06 * T2 + 2.81980351e-10 * T3 - - 1.22443185e-14 * T4 - 3.55593015e+01; - // species 30: c4h8-1 - species[30] = +1.13508668e+01 * logT + 1.80617877e-02 * T - - 3.08046515e-06 * T2 + 3.18217653e-10 * T3 - - 1.38272410e-14 * T4 - 3.64369438e+01; - // species 35: c5h9 - species[35] = +1.41860454e+01 * logT + 2.07128899e-02 * T - - 3.53480309e-06 * T2 + 3.65357110e-10 * T3 - - 1.58830552e-14 * T4 - 5.14501773e+01; - // species 36: c5h10-1 - species[36] = +1.45851539e+01 * logT + 2.24072471e-02 * T - - 3.81674012e-06 * T2 + 3.93963220e-10 * T3 - - 1.71096285e-14 * T4 - 5.23683936e+01; - // species 64: c7h14-3 - species[64] = +2.06822750e+01 * logT + 3.15388629e-02 * T - - 5.37856075e-06 * T2 + 5.55634200e-10 * T3 - - 2.41452598e-14 * T4 - 8.25235002e+01; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = -4.37779725e-01 * logT + 4.78972364e-02 * T - - 1.57011580e-05 * T2 + 3.65954907e-09 * T3 - - 4.05026660e-13 * T4 + 2.86852732e+01; - // species 43: c4h7o - species[43] = -1.60619192e+00 * logT + 5.58562682e-02 * T - - 2.17797883e-05 * T2 + 5.68630930e-09 * T3 - - 6.64087950e-13 * T4 + 3.47112559e+01; - // species 81: c7h14o1-3 - species[81] = -5.50036450e+00 * logT + 1.00155088e-01 * T - - 3.64967928e-05 * T2 + 9.31147567e-09 * T3 - - 1.10561424e-12 * T4 + 5.64768482e+01; - } else { - // species 31: pc4h9 - species[31] = +1.21510082e+01 * logT + 1.94310717e-02 * T - - 3.30788975e-06 * T2 + 3.41250453e-10 * T3 - - 1.48132427e-14 * T4 - 3.93425822e+01; - // species 43: c4h7o - species[43] = +1.53137780e+01 * logT + 1.43427017e-02 * T - - 2.40812758e-06 * T2 + 2.46524946e-10 * T3 - - 1.06535203e-14 * T4 - 5.52937859e+01; - // species 81: c7h14o1-3 - species[81] = +2.26918916e+01 * logT + 3.32510472e-02 * T - - 5.72288825e-06 * T2 + 5.94851783e-10 * T3 - - 2.59602780e-14 * T4 - 9.46346563e+01; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +1.80339187e+00 * logT + 3.01407085e-02 * T - - 9.67527760e-06 * T2 + 2.12733011e-09 * T3 - - 2.16525795e-13 * T4 + 1.78046408e+01; - // species 58: nc7h16 - species[58] = -1.26836187e+00 * logT + 8.54355820e-02 * T - - 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - - 5.05987313e-13 * T4 + 3.53732912e+01; - } else { - // species 32: ch3coch2 - species[32] = +1.02303975e+01 * logT + 1.16494161e-02 * T - - 2.00502768e-06 * T2 + 2.08401749e-10 * T3 - - 9.09460905e-15 * T4 - 2.79197220e+01; - // species 58: nc7h16 - species[58] = +2.22148969e+01 * logT + 3.47675750e-02 * T - - 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - - 2.65325665e-14 * T4 - 9.23040196e+01; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +2.16308444e+00 * logT + 2.95501264e-02 * T - - 7.62231260e-06 * T2 + 1.16501316e-09 * T3 - - 5.97241567e-14 * T4 + 1.61153348e+01; - // species 52: nc3h7cho - species[52] = +1.87415959e+00 * logT + 4.19240315e-02 * T - - 1.17574389e-05 * T2 + 2.08971224e-09 * T3 - - 1.52360977e-13 * T4 + 1.91568574e+01; - } else { - // species 33: c2h5cho - species[33] = +1.02427695e+01 * logT + 1.39641989e-02 * T - - 2.38124000e-06 * T2 + 2.46035235e-10 * T3 - - 1.06939876e-14 * T4 - 2.85346843e+01; - // species 52: nc3h7cho - species[52] = +1.35988068e+01 * logT + 1.81652474e-02 * T - - 3.08922229e-06 * T2 + 3.18660069e-10 * T3 - - 1.38360739e-14 * T4 - 4.51790228e+01; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +2.93313946e+00 * logT + 2.47427911e-02 * T - - 6.06110015e-06 * T2 + 7.82336827e-10 * T3 - - 1.31710834e-14 * T4 + 1.35958355e+01; - } else { - // species 34: c2h5co - species[34] = +9.87881997e+00 * logT + 1.17515676e-02 * T - - 2.00307461e-06 * T2 + 2.06950206e-10 * T3 - - 8.99588063e-15 * T4 - 2.49235196e+01; - } - // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o @@ -6381,38 +6324,155 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.56967362e-14 * T4 - 1.10891460e+02; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = +4.26146906e+00 * logT + 1.00873599e-02 * T - - 1.60753092e-06 * T2 + 6.98030890e-11 * T3 + - 1.04584776e-14 * T4 + 5.16330320e+00; - // species 46: pc4h9o2 - species[46] = +1.94363650e+00 * logT + 5.15513163e-02 * T - - 1.64142200e-05 * T2 + 3.76882867e-09 * T3 - - 4.25296515e-13 * T4 + 2.13503149e+01; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + species[11] = +3.18310656e+00 * logT + 3.66767950e-03 * T - + 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + + 3.77849780e-14 * T4 + 8.39371099e+00; + // species 39: ch3o2h + species[39] = +3.23442817e+00 * logT + 1.90129767e-02 * T - + 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - + 1.02957555e-13 * T4 + 9.25623949e+00; + // species 59: c7h15-1 + species[59] = -4.99570406e-01 * logT + 8.08826467e-02 * T - + 2.50266377e-05 * T2 + 5.21831027e-09 * T3 - + 4.91540568e-13 * T4 + 3.46564011e+01; + // species 63: c7h14-2 + species[63] = -1.16533279e+00 * logT + 7.90439806e-02 * T - + 2.48050833e-05 * T2 + 5.28563363e-09 * T3 - + 5.13366082e-13 * T4 + 3.59871070e+01; + // species 66: c7h15o2-2 + species[66] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.29433435e+01; + // species 67: c7h15o2-3 + species[67] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.29433435e+01; + // species 68: c7h15o2-4 + species[68] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.22538619e+01; + // species 78: c7h14ooh2-4o2 + species[78] = +1.40912479e+00 * logT + 1.10720834e-01 * T - + 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - + 1.57087672e-12 * T4 + 3.16223383e+01; + // species 79: c7h14ooh3-5o2 + species[79] = +1.40912479e+00 * logT + 1.10720834e-01 * T - + 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - + 1.57087672e-12 * T4 + 3.16223383e+01; + // species 80: c7h14ooh4-2o2 + species[80] = +1.40912479e+00 * logT + 1.10720834e-01 * T - + 4.35589037e-05 * T2 + 1.21220916e-08 * T3 - + 1.57087672e-12 * T4 + 3.16223383e+01; } else { - // species 38: ch3o2 - species[38] = +5.95787891e+00 * logT + 7.90728626e-03 * T - - 1.34123117e-06 * T2 + 1.37963779e-10 * T3 - - 5.97518325e-15 * T4 - 4.71963886e+00; - // species 46: pc4h9o2 - species[46] = +1.57845448e+01 * logT + 2.15210910e-02 * T - - 3.72454509e-06 * T2 + 3.88526903e-10 * T3 - - 1.69971402e-14 * T4 - 5.40388525e+01; + // species 11: ho2 + species[11] = +4.10547423e+00 * logT + 2.38452835e-03 * T - + 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - + 1.79100027e-15 * T4 + 3.12515836e+00; + // species 39: ch3o2h + species[39] = +8.43117091e+00 * logT + 8.06817909e-03 * T - + 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - + 6.26730365e-15 * T4 - 1.91170629e+01; + // species 59: c7h15-1 + species[59] = +2.17940709e+01 * logT + 3.26280243e-02 * T - + 5.55691220e-06 * T2 + 5.73557160e-10 * T3 - + 2.49091750e-14 * T4 - 8.64954311e+01; + // species 63: c7h14-2 + species[63] = +2.06192047e+01 * logT + 3.14852991e-02 * T - + 5.35810285e-06 * T2 + 5.52758873e-10 * T3 - + 2.39977946e-14 * T4 - 8.22519387e+01; + // species 66: c7h15o2-2 + species[66] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.05407563e+02; + // species 67: c7h15o2-3 + species[67] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.05407563e+02; + // species 68: c7h15o2-4 + species[68] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.06097045e+02; + // species 78: c7h14ooh2-4o2 + species[78] = +3.28358296e+01 * logT + 3.32767285e-02 * T - + 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - + 2.66086048e-14 * T4 - 1.35975710e+02; + // species 79: c7h14ooh3-5o2 + species[79] = +3.28358296e+01 * logT + 3.32767285e-02 * T - + 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - + 2.66086048e-14 * T4 - 1.35975710e+02; + // species 80: c7h14ooh4-2o2 + species[80] = +3.28358296e+01 * logT + 3.32767285e-02 * T - + 5.79166425e-06 * T2 + 6.06528793e-10 * T3 - + 2.66086048e-14 * T4 - 1.35975710e+02; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +1.36242013e+00 * logT + 3.15273972e-02 * T - - 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - - 7.19928825e-13 * T4 + 1.72626546e+01; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + species[32] = +1.80339187e+00 * logT + 3.01407085e-02 * T - + 9.67527760e-06 * T2 + 2.12733011e-09 * T3 - + 2.16525795e-13 * T4 + 1.78046408e+01; + // species 58: nc7h16 + species[58] = -1.26836187e+00 * logT + 8.54355820e-02 * T - + 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - + 5.05987313e-13 * T4 + 3.53732912e+01; } else { - // species 40: c2h3co - species[40] = +9.37467676e+00 * logT + 7.91296900e-03 * T - - 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - - 5.92447452e-15 * T4 - 2.40892696e+01; + // species 32: ch3coch2 + species[32] = +1.02303975e+01 * logT + 1.16494161e-02 * T - + 2.00502768e-06 * T2 + 2.08401749e-10 * T3 - + 9.09460905e-15 * T4 - 2.79197220e+01; + // species 58: nc7h16 + species[58] = +2.22148969e+01 * logT + 3.47675750e-02 * T - + 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - + 2.65325665e-14 * T4 - 9.23040196e+01; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + species[29] = -3.50508352e-01 * logT + 4.26511243e-02 * T - + 1.45489687e-05 * T2 + 3.51346380e-09 * T3 - + 4.00149635e-13 * T4 + 2.67295696e+01; + // species 30: c4h8-1 + species[30] = -8.31372089e-01 * logT + 4.52580978e-02 * T - + 1.46829280e-05 * T2 + 3.34068120e-09 * T3 - + 3.57979200e-13 * T4 + 2.95084236e+01; + // species 35: c5h9 + species[35] = -1.38013950e+00 * logT + 5.57608487e-02 * T - + 1.85071964e-05 * T2 + 4.22946337e-09 * T3 - + 4.46347087e-13 * T4 + 3.26441304e+01; + // species 36: c5h10-1 + species[36] = -1.06223481e+00 * logT + 5.74218294e-02 * T - + 1.87243445e-05 * T2 + 4.24549963e-09 * T3 - + 4.49024472e-13 * T4 + 3.22739790e+01; + // species 64: c7h14-3 + species[64] = -2.03026994e+00 * logT + 8.26324377e-02 * T - + 2.72757236e-05 * T2 + 6.25686073e-09 * T3 - + 6.68928050e-13 * T4 + 4.02316266e+01; + } else { + // species 29: c4h7 + species[29] = +1.12103578e+01 * logT + 1.60483196e-02 * T - + 2.73251146e-06 * T2 + 2.81980351e-10 * T3 - + 1.22443185e-14 * T4 - 3.55593015e+01; + // species 30: c4h8-1 + species[30] = +1.13508668e+01 * logT + 1.80617877e-02 * T - + 3.08046515e-06 * T2 + 3.18217653e-10 * T3 - + 1.38272410e-14 * T4 - 3.64369438e+01; + // species 35: c5h9 + species[35] = +1.41860454e+01 * logT + 2.07128899e-02 * T - + 3.53480309e-06 * T2 + 3.65357110e-10 * T3 - + 1.58830552e-14 * T4 - 5.14501773e+01; + // species 36: c5h10-1 + species[36] = +1.45851539e+01 * logT + 2.24072471e-02 * T - + 3.81674012e-06 * T2 + 3.93963220e-10 * T3 - + 1.71096285e-14 * T4 - 5.23683936e+01; + // species 64: c7h14-3 + species[64] = +2.06822750e+01 * logT + 3.15388629e-02 * T - + 5.37856075e-06 * T2 + 5.55634200e-10 * T3 - + 2.41452598e-14 * T4 - 8.25235002e+01; } // species with midpoint at T=1393 kelvin @@ -6428,67 +6488,33 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.53968227e-15 * T4 - 3.07235061e+01; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +1.19822582e+00 * logT + 3.05579837e-02 * T - - 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - - 1.04963640e-13 * T4 + 2.15566221e+01; - // species 53: nc3h7co - species[53] = +2.67256826e+00 * logT + 3.71198825e-02 * T - - 1.03431429e-05 * T2 + 1.82957963e-09 * T3 - - 1.33966046e-13 * T4 + 1.64848950e+01; - } else { - // species 42: c3h5o - species[42] = +1.02551752e+01 * logT + 1.14983720e-02 * T - - 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - - 8.46394807e-15 * T4 - 2.77655042e+01; - // species 53: nc3h7co - species[53] = +1.30026331e+01 * logT + 1.63104877e-02 * T - - 2.78821450e-06 * T2 + 2.88556876e-10 * T3 - - 1.25563917e-14 * T4 - 4.02608515e+01; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = +2.22400728e+00 * logT + 7.04994620e-02 * T - - 2.83489413e-05 * T2 + 8.08759170e-09 * T3 - - 1.07428865e-12 * T4 + 2.38371533e+01; - // species 84: nc7ket24 - species[84] = +1.52936692e+00 * logT + 9.58173466e-02 * T - - 3.48344260e-05 * T2 + 8.98467940e-09 * T3 - - 1.09682032e-12 * T4 + 2.93851334e+01; - // species 85: nc7ket35 - species[85] = +1.52936692e+00 * logT + 9.58173466e-02 * T - - 3.48344260e-05 * T2 + 8.98467940e-09 * T3 - - 1.09682032e-12 * T4 + 2.93851334e+01; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = +2.23244015e+01 * logT + 2.05474775e-02 * T - - 3.59538174e-06 * T2 + 3.77871787e-10 * T3 - - 1.66186096e-14 * T4 - 8.32666070e+01; - // species 84: nc7ket24 - species[84] = +2.88330388e+01 * logT + 3.20168096e-02 * T - - 5.57542280e-06 * T2 + 5.84087197e-10 * T3 - - 2.56301128e-14 * T4 - 1.17499704e+02; - // species 85: nc7ket35 - species[85] = +2.88330388e+01 * logT + 3.20168096e-02 * T - - 5.57542280e-06 * T2 + 5.84087197e-10 * T3 - - 2.56301128e-14 * T4 - 1.17499704e+02; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = +1.94106276e+00 * logT + 5.18789351e-02 * T - - 1.55205841e-05 * T2 + 2.87856294e-09 * T3 - - 2.10710499e-13 * T4 + 2.40230471e+01; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + species[31] = -4.37779725e-01 * logT + 4.78972364e-02 * T - + 1.57011580e-05 * T2 + 3.65954907e-09 * T3 - + 4.05026660e-13 * T4 + 2.86852732e+01; + // species 43: c4h7o + species[43] = -1.60619192e+00 * logT + 5.58562682e-02 * T - + 2.17797883e-05 * T2 + 5.68630930e-09 * T3 - + 6.64087950e-13 * T4 + 3.47112559e+01; + // species 81: c7h14o1-3 + species[81] = -5.50036450e+00 * logT + 1.00155088e-01 * T - + 3.64967928e-05 * T2 + 9.31147567e-09 * T3 - + 1.10561424e-12 * T4 + 5.64768482e+01; } else { - // species 45: c4h8ooh1-3 - species[45] = +1.76442170e+01 * logT + 1.91706536e-02 * T - - 3.28584320e-06 * T2 + 3.40821903e-10 * T3 - - 1.48576184e-14 * T4 - 6.17115813e+01; + // species 31: pc4h9 + species[31] = +1.21510082e+01 * logT + 1.94310717e-02 * T - + 3.30788975e-06 * T2 + 3.41250453e-10 * T3 - + 1.48132427e-14 * T4 - 3.93425822e+01; + // species 43: c4h7o + species[43] = +1.53137780e+01 * logT + 1.43427017e-02 * T - + 2.40812758e-06 * T2 + 2.46524946e-10 * T3 - + 1.06535203e-14 * T4 - 5.52937859e+01; + // species 81: c7h14o1-3 + species[81] = +2.26918916e+01 * logT + 3.32510472e-02 * T - + 5.72288825e-06 * T2 + 5.94851783e-10 * T3 - + 2.59602780e-14 * T4 - 9.46346563e+01; } // species with midpoint at T=1397 kelvin @@ -6504,96 +6530,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 8.59795075e-15 * T4 - 2.25809450e+01; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +2.74883461e+00 * logT + 5.86936745e-02 * T - - 2.24802947e-05 * T2 + 6.10667100e-09 * T3 - - 7.79413423e-13 * T4 + 1.88072090e+01; - // species 86: nc7ket42 - species[86] = +2.32269738e+00 * logT + 9.45160149e-02 * T - - 3.49528590e-05 * T2 + 9.32576387e-09 * T3 - - 1.18561108e-12 * T4 + 2.53458269e+01; - } else { - // species 51: nc4ket13 - species[51] = +1.96430808e+01 * logT + 1.80940566e-02 * T - - 3.16531616e-06 * T2 + 3.32620133e-10 * T3 - - 1.46269114e-14 * T4 - 7.16905094e+01; - // species 86: nc7ket42 - species[86] = +2.86572867e+01 * logT + 3.21567908e-02 * T - - 5.59807850e-06 * T2 + 5.86316667e-10 * T3 - - 2.57229900e-14 * T4 - 1.16135256e+02; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +1.54013856e+00 * logT + 4.39486258e-02 * T - - 1.48501211e-05 * T2 + 3.51651043e-09 * T3 - - 3.96496922e-13 * T4 + 1.99706641e+01; - // species 69: c7h14ooh1-3 - species[69] = +1.11146206e+00 * logT + 8.91595392e-02 * T - - 2.83676191e-05 * T2 + 5.96300313e-09 * T3 - - 5.55650515e-13 * T4 + 3.29200052e+01; - } else { - // species 54: c2h5coch2 - species[54] = +1.42098738e+01 * logT + 1.57866459e-02 * T - - 2.75264591e-06 * T2 + 2.88623513e-10 * T3 - - 1.26728332e-14 * T4 - 4.87132911e+01; - // species 69: c7h14ooh1-3 - species[69] = +2.72290222e+01 * logT + 3.24921901e-02 * T - - 5.56298790e-06 * T2 + 5.76429593e-10 * T3 - - 2.51070815e-14 * T4 - 1.08901784e+02; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = +1.59663472e+00 * logT + 5.43541416e-02 * T - - 1.60510326e-05 * T2 + 3.11924520e-09 * T3 - - 2.66722330e-13 * T4 + 2.21281498e+01; - } else { - // species 56: nc4h9cho - species[56] = +1.67965163e+01 * logT + 2.25684519e-02 * T - - 3.83815794e-06 * T2 + 3.95897897e-10 * T3 - - 1.71886389e-14 * T4 - 6.09063312e+01; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = +2.43530238e+00 * logT + 4.93682376e-02 * T - - 1.44941541e-05 * T2 + 2.80954604e-09 * T3 - - 2.42071793e-13 * T4 + 1.92695879e+01; - // species 60: c7h15-2 - species[60] = -3.79155767e-02 * logT + 7.56726570e-02 * T - - 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - - 1.23090186e-13 * T4 + 3.37321506e+01; - // species 61: c7h15-3 - species[61] = -3.79155767e-02 * logT + 7.56726570e-02 * T - - 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - - 1.23090186e-13 * T4 + 3.37321506e+01; - // species 62: c7h15-4 - species[62] = -3.79155767e-02 * logT + 7.56726570e-02 * T - - 2.03736817e-05 * T2 + 3.10892981e-09 * T3 - - 1.23090186e-13 * T4 + 3.30426690e+01; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + species[27] = -1.43095121e+00 * logT + 4.78706062e-02 * T - + 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - + 8.92896267e-13 * T4 + 2.90825833e+01; } else { - // species 57: nc4h9co - species[57] = +1.61782939e+01 * logT + 2.07991920e-02 * T - - 3.55893946e-06 * T2 + 3.68533250e-10 * T3 - - 1.60424297e-14 * T4 - 5.58943579e+01; - // species 60: c7h15-2 - species[60] = +2.16368842e+01 * logT + 3.23324804e-02 * T - - 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - - 2.42943523e-14 * T4 - 8.52209653e+01; - // species 61: c7h15-3 - species[61] = +2.16368842e+01 * logT + 3.23324804e-02 * T - - 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - - 2.42943523e-14 * T4 - 8.52209653e+01; - // species 62: c7h15-4 - species[62] = +2.16368842e+01 * logT + 3.23324804e-02 * T - - 5.46369035e-06 * T2 + 5.61190200e-10 * T3 - - 2.42943523e-14 * T4 - 8.59104470e+01; + // species 27: c4h6 + species[27] = +1.11633789e+01 * logT + 1.37163965e-02 * T - + 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - + 1.05871551e-14 * T4 - 3.69847949e+01; } // species with midpoint at T=1399 kelvin @@ -6608,24 +6555,50 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.58124530e-06 * T2 + 5.78578860e-10 * T3 - 2.52033037e-14 * T4 - 9.79457278e+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: 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 with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + species[25] = +2.53983100e+00 * logT + 1.63343700e-02 * T - + 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + + 4.32282750e-13 * T4 + 9.93570200e+00; + } else { + // species 25: c3h4-a + species[25] = +9.77625600e+00 * logT + 5.30213800e-03 * T - + 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + + 1.27239525e-14 * T4 - 3.07706100e+01; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + species[40] = +1.36242013e+00 * logT + 3.15273972e-02 * T - + 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - + 7.19928825e-13 * T4 + 1.72626546e+01; + } else { + // species 40: c2h3co + species[40] = +9.37467676e+00 * logT + 7.91296900e-03 * T - + 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - + 5.92447452e-15 * T4 - 2.40892696e+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; + + // species with no change across T + // species 0: h + species[0] = 0.0; + + // 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; @@ -6702,9 +6675,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; @@ -6796,206 +6766,26 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 7.28192064e-15 * T3; } - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; + // 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 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; + // species 34: c2h5co + species[34] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - + 1.43934090e-13 * T3; } - // 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; + // 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 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; + // species 45: c4h8ooh1-3 + species[45] = +1.91706536e-02 - 1.31433728e-05 * T + 3.06739713e-09 * T2 - + 2.37721894e-13 * T3; } // species with midpoint at T=1378 kelvin @@ -7015,15 +6805,175 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.21377183e-13 * T3; } - // 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; + // 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 34: c2h5co - species[34] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - - 1.43934090e-13 * T3; + // 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; + } + + // 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 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; + } + + // 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 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; } // species with midpoint at T=1389 kelvin @@ -7085,32 +7035,121 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.11147780e-13 * T3; } - // 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; + // 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 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; + // 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; } - // 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; + // 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; + } + + // 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; } // species with midpoint at T=1393 kelvin @@ -7124,55 +7163,27 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.20634916e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; + // 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 45: c4h8ooh1-3 - species[45] = +1.91706536e-02 - 1.31433728e-05 * T + 3.06739713e-09 * T2 - - 2.37721894e-13 * T3; + // 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; } // species with midpoint at T=1397 kelvin @@ -7186,78 +7197,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.37567212e-13 * T3; } - // 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; - } - - // 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 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 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; + // 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 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; + // species 27: c4h6 + species[27] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - + 1.69394481e-13 * T3; } // species with midpoint at T=1399 kelvin @@ -7270,6 +7218,28 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[82] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - 4.03252860e-13 * T3; } + + // 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; + } + + // 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; + } } // Returns the mean specific heat at CP (Eq. 33) @@ -7299,13 +7269,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + result += y[0] * (+2.50104422e+00) * 0.9920634920634921; + // 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 1: h2 result += y[1] * (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - @@ -7437,11 +7406,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.9920634920634921; // species 1: h2 result += y[1] * (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - @@ -7586,317 +7550,37 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 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 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 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 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 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 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 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 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 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 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; - } 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 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 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 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 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 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 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 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 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 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 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; - } 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 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; - } 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 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 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 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 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; - } 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 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 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 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 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; - } 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 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 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 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 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 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; - } 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 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 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 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 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 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 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 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; - } 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 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 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; + 0.0587993179279120; } - // 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) * + // 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 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; } 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) * + // 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 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 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; + } 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 with midpoint at T=1378 kelvin @@ -7924,19 +7608,259 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0138682790852483; } - // 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 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 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; + } 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 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 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; + } 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 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 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 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 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; + } 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 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 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 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 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 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; + } 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 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 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; + } 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 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 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; + } 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 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 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 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; + } 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 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 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 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 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; + } 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 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 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 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 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 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 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; } 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 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 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 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 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 with midpoint at T=1389 kelvin @@ -8034,44 +7958,189 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0076222417012843; } - // 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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; + } 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 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 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 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 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 with midpoint at T=1393 kelvin @@ -8089,79 +8158,39 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0178367579908676; } - // 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 53: nc3h7co - result += y[53] * - (+2.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + - 5.48873888e-09 * T3 - 5.35864183e-13 * T4) * + // 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 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 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; } 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 53: nc3h7co - result += y[53] * - (+1.30026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + - 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * + // 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 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 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 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 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; - } 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 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 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 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; - } 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 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 with midpoint at T=1397 kelvin @@ -8179,114 +8208,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0243468945535997; } - // 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 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; - } 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 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 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 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; - } 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 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 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; - } 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 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 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 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 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 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; } 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 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 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 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 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 with midpoint at T=1399 kelvin @@ -8304,6 +8238,36 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0087574876519424; } + // 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; + } 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 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; + } 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; + } + cpbs = result * 8.31446261815324e+07; } @@ -8333,13 +8297,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + result += y[0] * (+1.50104422e+00) * 0.9920634920634921; + // 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) * - 0.9920634920634921; // species 1: h2 result += y[1] * (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - @@ -8471,11 +8434,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 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 - @@ -8623,109 +8581,169 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - 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] * - (+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] * - (-1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + - 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + 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] * + (+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=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + 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] * + (+1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + + 1.02246571e-09 * T3 - 5.94304735e-14 * T4) * + 0.0112215813452432; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + 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] * + (+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] * + (+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] * + (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * + 0.0138682790852483; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + 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] * + (+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] * + (+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] * + (+1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + + 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * + 0.0140648954275025; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + 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] * + (+1.57965163e+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] * + (+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] * + (-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] * + (-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] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; - // species 63: c7h14-2 - 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] * - (-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] * - (-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] * - (-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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + - 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * + // species 57: nc4h9co + 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] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * 0.0100809500287307; - // species 63: c7h14-2 - 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] * - (+2.50535640e+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] * - (+2.50535640e+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] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + // species 61: c7h15-3 + 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] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + 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] * + (+1.11462060e-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] * + (+1.32098738e+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] * + (+2.62290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + + 1.72928878e-09 * T3 - 1.00428326e-13 * T4) * 0.0076222417012843; - // species 78: c7h14ooh2-4o2 - 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] * - (+3.18358296e+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] * - (+3.18358296e+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 @@ -8743,234 +8761,134 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0332557366145660; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - result += y[25] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + 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] * + (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * + 0.0112215813452432; } else { - // species 25: c3h4-a - 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 38: ch3o2 + 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] * + (+1.47845448e+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 26: c3h6 - 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] * - (+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] * - (+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] * - (+1.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + - 2.67820400e-08 * T3 - 4.36392181e-12 * T4) * + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + 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] * + (+1.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + + 2.79772916e-08 * T3 - 4.74244431e-12 * T4) * 0.0068406003310851; } else { - // species 26: c3h6 - 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] * - (+2.42656556e+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] * - (+3.10144349e+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] * - (+2.80744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + - 1.73053608e-09 * T3 - 1.01161699e-13 * T4) * + // species 51: nc4ket13 + 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] * + (+2.76572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + + 1.75895000e-09 * T3 - 1.02891960e-13 * T4) * 0.0068406003310851; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - 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] * - (+1.01633789e+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] * - (-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] * - (-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] * - (-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] * - (-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] * - (+1.02103578e+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] * - (+1.03508668e+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] * - (+1.31860454e+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] * - (+1.35851539e+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] * - (+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] * - (-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] * - (-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] * - (-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] * - (+1.11510082e+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] * - (+1.43137780e+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] * - (+2.16918916e+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] * - (+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] * - (-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] * - (+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] * - (+2.12148969e+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] * - (+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] * - (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * - 0.0138682790852483; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + 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] * + (+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] * + (+5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * + 0.0068406003310851; } else { - // species 33: c2h5cho - 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] * - (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * - 0.0138682790852483; + // species 44: c4h8ooh1-3o2 + 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] * + (+2.78330388e+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] * + (+2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * + 0.0068406003310851; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - result += y[34] * - (+1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * - 0.0175217269414073; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 + 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] * + (+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] * + (+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] * + (+1.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + + 2.67820400e-08 * T3 - 4.36392181e-12 * T4) * + 0.0068406003310851; } else { - // species 34: c2h5co - 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 26: c3h6 + 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] * + (+2.42656556e+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] * + (+3.10144349e+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] * + (+2.80744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + + 1.73053608e-09 * T3 - 1.01161699e-13 * T4) * + 0.0068406003310851; } // species with midpoint at T=1389 kelvin @@ -9068,44 +8986,189 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0076222417012843; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - 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] * - (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * - 0.0112215813452432; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + 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] * + (+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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (+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] * + (+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] * + (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * + 0.0061277138112542; } else { - // species 38: ch3o2 - 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] * - (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * - 0.0112215813452432; + // species 11: ho2 + 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] * + (+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] * + (+2.07940709e+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] * + (+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] * + (+2.50535640e+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] * + (+2.50535640e+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] * + (+2.50535640e+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] * + (+3.18358296e+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] * + (+3.18358296e+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] * + (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * + 0.0061277138112542; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - result += y[40] * - (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * - 0.0181633246149375; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + 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] * + (-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] * + (+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] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + 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] * + (-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] * + (-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] * + (-3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * + 0.0101844402122437; } else { - // species 40: c2h3co - 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 29: c4h7 + 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] * + (+1.03508668e+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] * + (+1.31860454e+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] * + (+1.35851539e+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] * + (+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=1393 kelvin @@ -9123,79 +9186,39 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0178367579908676; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - 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] * - (+1.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + - 5.48873888e-09 * T3 - 5.35864183e-13 * T4) * + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + 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] * + (-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] * + (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * + 0.0087574876519424; } else { - // species 42: c3h5o - 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] * - (+1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + - 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * + // species 31: pc4h9 + 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] * + (+1.43137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + + 7.39574839e-10 * T3 - 4.26140814e-14 * T4) * 0.0140648954275025; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - 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] * - (+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] * - (+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] * - (+2.13244015e+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] * - (+2.78330388e+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] * - (+2.78330388e+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] * - (+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] * - (+1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + - 1.02246571e-09 * T3 - 5.94304735e-14 * T4) * - 0.0112215813452432; + // species 81: c7h14o1-3 + 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=1397 kelvin @@ -9213,114 +9236,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0243468945535997; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - 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] * - (+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] * - (+1.86430808e+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] * - (+2.76572867e+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] * - (+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] * - (+1.11462060e-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] * - (+1.32098738e+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] * - (+2.62290222e+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] * - (+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] * - (+1.57965163e+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] * - (+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] * - (-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] * - (-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] * - (-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] * - (+1.51782939e+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] * - (+2.06368842e+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] * - (+2.06368842e+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] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + 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] * + (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * + 0.0184870221104784; } // species with midpoint at T=1399 kelvin @@ -9338,6 +9266,36 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0087574876519424; } + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + 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] * + (+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=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + 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] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; + } + cvbs = result * 8.31446261815324e+07; } @@ -9368,14 +9326,13 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + result += + y[0] * (+2.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // 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; // species 1: h2 result += y[1] * @@ -9533,12 +9490,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 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; // species 1: h2 result += y[1] * @@ -9714,129 +9665,195 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co 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; - // species 39: ch3o2h + 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; + } else { + // species 34: c2h5co 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; - // species 59: c7h15-1 + 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; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 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; - // species 63: c7h14-2 + 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; + } else { + // species 45: c4h8ooh1-3 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; - // species 66: c7h15o2-2 + 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; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho 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; - // species 67: c7h15o2-3 + 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; + // species 52: nc3h7cho 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; - // species 68: c7h15o2-4 + 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; + } else { + // species 33: c2h5cho 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; - // species 78: c7h14ooh2-4o2 + 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; + // species 52: nc3h7cho 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; - // species 79: c7h14ooh3-5o2 + 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; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o 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; - // species 80: c7h14ooh4-2o2 + 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; + // species 53: nc3h7co 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; + 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; } else { - // species 11: ho2 + // species 42: c3h5o 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; - // species 39: ch3o2h + 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; + // species 53: nc3h7co 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; - // species 59: c7h15-1 + 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; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho 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) * + 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; + } 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; + } + + // 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; + // 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; - // species 63: c7h14-2 + // species 61: c7h15-3 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; - // species 66: c7h15o2-2 + 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; + // species 62: c7h15-4 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; - // species 67: c7h15o2-3 + 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; + } 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; + // 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; + // 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; + // 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; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 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; - // species 68: c7h15o2-4 + 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; + // species 69: c7h14ooh1-3 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) * + 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; - // 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; - // species 79: c7h14ooh3-5o2 + } else { + // species 54: c2h5coch2 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; - // species 80: c7h14ooh4-2o2 + 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; + // species 69: c7h14ooh1-3 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; + 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; } // species with midpoint at T=1384 kelvin @@ -9856,272 +9873,156 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // 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; - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - // 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; - } - - // 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; - } 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; - } - - // 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; - // 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; - // species 36: c5h10-1 + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 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; - // species 64: c7h14-3 + 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; + // species 46: pc4h9o2 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; + 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; } 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; - // 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; - // 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; - // species 36: c5h10-1 + // species 38: ch3o2 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; - // species 64: c7h14-3 + 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; + // species 46: pc4h9o2 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; + 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; } - // 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; - // species 43: c4h7o + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 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; - // species 81: c7h14o1-3 + 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; + // species 86: nc7ket42 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; + 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; } 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; - // species 43: c4h7o + // species 51: nc4ket13 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; - // species 81: c7h14o1-3 + 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; + // species 86: nc7ket42 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; + 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; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 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; - // species 58: nc7h16 + 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; + // species 84: nc7ket24 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; + 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; + // 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; } else { - // species 32: ch3coch2 + // species 44: c4h8ooh1-3o2 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; - // species 58: nc7h16 + 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; + // species 84: nc7ket24 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; + 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; + // 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; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 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; - // species 52: nc3h7cho + 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; + // species 65: c7h15o2-1 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; + 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; + // 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; + // 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; } else { - // species 33: c2h5cho + // species 26: c3h6 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; - // species 52: nc3h7cho + 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; + // species 65: c7h15o2-1 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; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co + 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; + // species 77: c7h14ooh1-3o2 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; - } else { - // species 34: c2h5co + 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; + // species 83: nc7ket13 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; + 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; } // species with midpoint at T=1389 kelvin @@ -10174,113 +10075,286 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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 + // 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; + } 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; + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + } + + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + // species 68: c7h15o2-4 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) * + 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; + // 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; + // 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; + // 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; } else { - // species 37: c2h5o + // species 11: ho2 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; - // species 55: nc3h7coch2 + 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; + // species 39: ch3o2h 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; - // species 70: c7h14ooh2-3 + 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; + // species 59: c7h15-1 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; - // species 71: c7h14ooh2-4 + 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; + // species 63: c7h14-2 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; - // species 72: c7h14ooh3-2 + 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; + // species 66: c7h15o2-2 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) * + 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; - // species 73: c7h14ooh3-4 + // species 67: c7h15o2-3 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) * + 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; - // species 74: c7h14ooh3-5 + // species 68: c7h15o2-4 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) * + 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; - // species 75: c7h14ooh4-2 + // species 78: c7h14ooh2-4o2 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; - // species 76: c7h14ooh4-3 + 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; + // species 79: c7h14ooh3-5o2 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; + 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; + // 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; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 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; - // species 46: pc4h9o2 + 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; + // species 58: nc7h16 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; + 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; } else { - // species 38: ch3o2 + // species 32: ch3coch2 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; - // species 46: pc4h9o2 + 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; + // species 58: nc7h16 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; + 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; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 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; + 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; + // 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; + // 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; + // 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; } else { - // species 40: c2h3co + // species 29: c4h7 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; + 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; + // 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; + // 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; + // 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; + // 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; } // species with midpoint at T=1393 kelvin @@ -10292,99 +10366,53 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 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; - } - - // 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; - // 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; - } 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; - // species 53: nc3h7co + // species 41: c2h3cho 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; + 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; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 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; - // species 84: nc7ket24 + 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; + // species 43: c4h7o 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; - // species 85: nc7ket35 + 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; + // species 81: c7h14o1-3 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; + 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; } 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; - // 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; - // species 85: nc7ket35 + // species 31: pc4h9 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; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 + 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; + // species 43: c4h7o 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; - } else { - // species 45: c4h8ooh1-3 + 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; + // species 81: c7h14o1-3 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; + 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; } // species with midpoint at T=1397 kelvin @@ -10404,149 +10432,72 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // 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; - } 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; - // 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; - } - - // 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; - // species 69: c7h14ooh1-3 + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 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; + 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; } 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; - // species 69: c7h14ooh1-3 + // species 27: c4h6 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; + 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; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 82: c7h14o2-4 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; + 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; } else { - // species 56: nc4h9cho + // species 82: c7h14o2-4 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; + 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; } - // 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; - // 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; - // 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; - // species 62: c7h15-4 + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a 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; + 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; } 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; - // 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; - // 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; - // species 62: c7h15-4 + // species 25: c3h4-a 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; + 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; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 82: c7h14o2-4 + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co 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; + 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; } else { - // species 82: c7h14o2-4 + // species 40: c2h3co 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; + 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -10581,14 +10532,13 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + result += + y[0] * (+1.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // 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] * @@ -10746,12 +10696,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * @@ -10927,414 +10871,364 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co 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; + 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 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 + // species 34: c2h5co 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; + 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=1384 kelvin - if (T < 1384) { - // species 15: c2h6 + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 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; + 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 15: c2h6 + // species 45: c4h8ooh1-3 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; + 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=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho 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; + 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 25: c3h4-a + // species 33: c2h5cho 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; + 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=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 + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o 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 + 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[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 + 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[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 + 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[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; + 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=1398 kelvin - if (T < 1398) { - // species 27: c4h6 + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho 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; + 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 27: c4h6 + // species 56: nc4h9cho 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; + 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=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 + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co 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 + 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[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 + 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[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 + 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[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; + 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 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 + // species 57: nc4h9co 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 + 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[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 + 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[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 + 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[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; + 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=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 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 + 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[43] * - (-2.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + - 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * + 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 81: c7h14o1-3 + // species 69: c7h14ooh1-3 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; + 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=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 31: pc4h9 + // species 15: c2h6 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 + 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=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 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 + 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[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; + 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=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 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 + 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[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; + 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 32: ch3coch2 + // species 51: nc4ket13 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 + 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[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; + 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=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 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 + 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[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; + 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 33: c2h5cho + // species 44: c4h8ooh1-3o2 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 + 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[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; + 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=1373 kelvin - if (T < 1373) { - // species 34: c2h5co + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 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; + 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 34: c2h5co + // species 26: c3h6 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; + 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=1389 kelvin @@ -11389,111 +11283,284 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; + 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=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 37: c2h5o + // species 11: ho2 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 + 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[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 + 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[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 + 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[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 + 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[72] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 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 73: c7h14ooh3-4 + // species 67: c7h15o2-3 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) * + 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 74: c7h14ooh3-5 + // species 68: c7h15o2-4 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) * + 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 75: c7h14ooh4-2 + // species 78: c7h14ooh2-4o2 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 + 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[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; + 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=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 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 + 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[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; + 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 38: ch3o2 + // species 32: ch3coch2 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 + 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[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; + 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=1402 kelvin - if (T < 1402) { - // species 40: c2h3co + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 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; + 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 40: c2h3co + // species 29: c4h7 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; + 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=1393 kelvin @@ -11505,99 +11572,53 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 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=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 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 + 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[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 + 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[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; + 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 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 + // species 31: pc4h9 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 + 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[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 + 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[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; + 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=1397 kelvin @@ -11617,132 +11638,21 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 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; + 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 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 + // species 27: c4h6 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; + 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=1399 kelvin @@ -11762,6 +11672,40 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0087574876519424; } + // 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=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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/heptane_lu_qss/mechanism.H b/Support/Mechanism/Models/heptane_lu_qss/mechanism.H index ea41c7595..80e28f3e9 100644 --- a/Support/Mechanism/Models/heptane_lu_qss/mechanism.H +++ b/Support/Mechanism/Models/heptane_lu_qss/mechanism.H @@ -514,11 +514,12 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + species[0] = +1.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4; @@ -580,9 +581,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[54] = +2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; } else { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4; @@ -656,39 +654,54 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 32: ch3o2h - species[32] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; - // species 47: c7h15o2-2 - species[47] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 48: c7h15o2-3 - species[48] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 49: c7h15o2-4 - species[49] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = +1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4; + // species 40: nc3h7cho + species[40] = +8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4; } else { - // species 10: ho2 - species[10] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 32: ch3o2h - species[32] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; - // species 47: c7h15o2-2 - species[47] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 48: c7h15o2-3 - species[48] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 49: c7h15o2-4 - species[49] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 28: c2h5cho + species[28] = +9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4; + // species 40: nc3h7cho + species[40] = +1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = +5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4; + } else { + // species 43: nc4h9cho + species[43] = +1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = +1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4; + } else { + // species 44: nc4h9co + species[44] = +1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = +5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4; + } else { + // species 41: c2h5coch2 + species[41] = +1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -702,15 +715,43 @@ cv_R(amrex::Real* species, const amrex::Real T) 6.87391726e-10 * T3 - 3.98901732e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = +3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4; + // species 36: pc4h9o2 + species[36] = +9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4; } else { - // species 21: c3h4-a - species[21] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + // species 31: ch3o2 + species[31] = +4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4; + // species 36: pc4h9o2 + species[36] = +1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = +1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4; + } else { + // species 39: nc4ket13 + species[39] = +1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = +1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + 2.42627751e-08 * T3 - 4.29715459e-12 * T4; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = +2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4; } // species with midpoint at T=1388 kelvin @@ -736,15 +777,73 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.86060347e-09 * T3 - 1.08851012e-13 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = -4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + 1.52671514e-08 * T3 - 2.49221047e-12 * T4; + // species 50: c7h14ooh4-3 + species[50] = -1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; } else { - // species 23: c4h6 - species[23] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + // species 42: nc3h7coch2 + species[42] = +1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + 1.14656816e-09 * T3 - 6.66712722e-14 * T4; + // species 50: c7h14ooh4-3 + species[50] = +2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 32: ch3o2h + species[32] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species 47: c7h15o2-2 + species[47] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 48: c7h15o2-3 + species[48] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 49: c7h15o2-4 + species[49] = -6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + } else { + // species 10: ho2 + species[10] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 32: ch3o2h + species[32] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 47: c7h15o2-2 + species[47] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 48: c7h15o2-3 + species[48] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 49: c7h15o2-4 + species[49] = +2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = +8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4; + // species 45: nc7h16 + species[45] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + } else { + // species 27: ch3coch2 + species[27] = +9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4; + // species 45: nc7h16 + species[45] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } // species with midpoint at T=1392 kelvin @@ -776,171 +875,48 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.18188966e-09 * T3 - 6.84385139e-14 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4; - // species 45: nc7h16 - species[45] = -2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 34: c2h3cho + species[34] = -7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4; } else { - // species 27: ch3coch2 - species[27] = +9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4; - // species 45: nc7h16 - species[45] = +2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; + // species 34: c2h3cho + species[34] = +9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4; - // species 40: nc3h7cho - species[40] = +8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4; } else { - // species 28: c2h5cho - species[28] = +9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4; - // species 40: nc3h7cho - species[40] = +1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4; + // species 52: c7h14o1-3 + species[52] = +2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4; - // species 36: pc4h9o2 - species[36] = +9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4; - } else { - // species 31: ch3o2 - species[31] = +4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4; - // species 36: pc4h9o2 - species[36] = +1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - } else { - // species 33: c2h3co - species[33] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 34: c2h3cho - species[34] = -7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4; - } else { - // species 34: c2h3cho - species[34] = +9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4; - } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + - 1.13361536e-09 * T3 - 6.64744383e-14 * T4; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 37: c3h5-a - species[37] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 37: c3h5-a + species[37] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; } else { // species 37: c3h5-a species[37] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4; - } else { - // species 39: nc4ket13 - species[39] = +1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4; - } else { - // species 41: c2h5coch2 - species[41] = +1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = -4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + - 1.52671514e-08 * T3 - 2.49221047e-12 * T4; - // species 50: c7h14ooh4-3 - species[50] = -1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; - } else { - // species 42: nc3h7coch2 - species[42] = +1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + - 1.14656816e-09 * T3 - 6.66712722e-14 * T4; - // species 50: c7h14ooh4-3 - species[50] = +2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4; - } else { - // species 43: nc4h9cho - species[43] = +1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4; - } else { - // species 44: nc4h9co - species[44] = +1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = -2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; } else { - // species 52: c7h14o1-3 - species[52] = +2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4; + // species 23: c4h6 + species[23] = +1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; } // species with midpoint at T=1399 kelvin @@ -953,6 +929,28 @@ cv_R(amrex::Real* species, const amrex::Real T) species[53] = +2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + 1.73573658e-09 * T3 - 1.00813215e-13 * T4; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + } else { + // species 21: c3h4-a + species[21] = +8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; + } else { + // species 33: c2h3co + species[33] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; + } } // compute Cp/R at the given temperature @@ -963,11 +961,12 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4; @@ -1029,9 +1028,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[54] = +3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4; } else { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; // species 1: h2 species[1] = +2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4; @@ -1105,39 +1101,54 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 32: ch3o2h - species[32] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; - // species 47: c7h15o2-2 - species[47] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 48: c7h15o2-3 - species[48] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; - // species 49: c7h15o2-4 - species[49] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4; + // species 40: nc3h7cho + species[40] = +1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4; } else { - // species 10: ho2 - species[10] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 32: ch3o2h - species[32] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; - // species 47: c7h15o2-2 - species[47] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 48: c7h15o2-3 - species[48] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; - // species 49: c7h15o2-4 - species[49] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 28: c2h5cho + species[28] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4; + // species 40: nc3h7cho + species[40] = +1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = +1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4; + } else { + // species 43: nc4h9cho + species[43] = +1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = +2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4; + } else { + // species 44: nc4h9co + species[44] = +1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = +1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4; + } else { + // species 41: c2h5coch2 + species[41] = +1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -1151,24 +1162,52 @@ cp_R(amrex::Real* species, const amrex::Real T) 6.87391726e-10 * T3 - 3.98901732e-14 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = +4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4; + // species 36: pc4h9o2 + species[36] = +1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4; } else { - // species 21: c3h4-a - species[21] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4; + // species 31: ch3o2 + species[31] = +5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4; + // species 36: pc4h9o2 + species[36] = +1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 22: c3h6 - species[22] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4; - // species 46: c7h15o2-1 - species[46] = +1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = +2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4; + } else { + // species 39: nc4ket13 + species[39] = +1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = +2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + 2.42627751e-08 * T3 - 4.29715459e-12 * T4; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = +2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 22: c3h6 + species[22] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4; + // species 46: c7h15o2-1 + species[46] = +1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + 2.03574689e-08 * T3 - 3.06460336e-12 * T4; // species 51: c7h14ooh1-3o2 species[51] = +1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + @@ -1185,15 +1224,73 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.86060347e-09 * T3 - 1.08851012e-13 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = +9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + 1.52671514e-08 * T3 - 2.49221047e-12 * T4; + // species 50: c7h14ooh4-3 + species[50] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4; } else { - // species 23: c4h6 - species[23] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4; + // species 42: nc3h7coch2 + species[42] = +1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + 1.14656816e-09 * T3 - 6.66712722e-14 * T4; + // species 50: c7h14ooh4-3 + species[50] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 32: ch3o2h + species[32] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species 47: c7h15o2-2 + species[47] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 48: c7h15o2-3 + species[48] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + // species 49: c7h15o2-4 + species[49] = +3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4; + } else { + // species 10: ho2 + species[10] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 32: ch3o2h + species[32] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 47: c7h15o2-2 + species[47] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 48: c7h15o2-3 + species[48] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + // species 49: c7h15o2-4 + species[49] = +2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4; + // species 45: nc7h16 + species[45] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4; + } else { + // species 27: ch3coch2 + species[27] = +1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4; + // species 45: nc7h16 + species[45] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4; } // species with midpoint at T=1392 kelvin @@ -1225,68 +1322,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.18188966e-09 * T3 - 6.84385139e-14 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4; - // species 45: nc7h16 - species[45] = -1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4; - } else { - // species 27: ch3coch2 - species[27] = +1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4; - // species 45: nc7h16 - species[45] = +2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4; - // species 40: nc3h7cho - species[40] = +1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4; - } else { - // species 28: c2h5cho - species[28] = +1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4; - // species 40: nc3h7cho - species[40] = +1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4; - // species 36: pc4h9o2 - species[36] = +1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4; - } else { - // species 31: ch3o2 - species[31] = +5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4; - // species 36: pc4h9o2 - species[36] = +1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - } else { - // species 33: c2h3co - species[33] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -1298,15 +1333,15 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.16279203e-10 * T3 - 3.01587291e-14 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4; } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + - 1.13361536e-09 * T3 - 6.64744383e-14 * T4; + // species 52: c7h14o1-3 + species[52] = +2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4; } // species with midpoint at T=1397 kelvin @@ -1320,89 +1355,50 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.94059119e-10 * T3 - 3.43918030e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = -1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4; } else { - // species 39: nc4ket13 - species[39] = +1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4; + // species 23: c4h6 + species[23] = +1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + species[53] = -5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + + 2.96538020e-08 * T3 - 4.74854370e-12 * T4; } else { - // species 41: c2h5coch2 - species[41] = +1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4; + // species 53: c7h14o2-4 + species[53] = +2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + 1.73573658e-09 * T3 - 1.00813215e-13 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = +9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + - 1.52671514e-08 * T3 - 2.49221047e-12 * T4; - // species 50: c7h14ooh4-3 - species[50] = +8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4; } else { - // species 42: nc3h7coch2 - species[42] = +1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + - 1.14656816e-09 * T3 - 6.66712722e-14 * T4; - // species 50: c7h14ooh4-3 - species[50] = +2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4; + // species 21: c3h4-a + species[21] = +9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; } else { - // species 43: nc4h9cho - species[43] = +1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4; + // species 33: c2h3co + species[33] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4; - } else { - // species 44: nc4h9co - species[44] = +1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4; - } else { - // species 52: c7h14o1-3 - species[52] = +2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4; - } - - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = -5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + - 2.96538020e-08 * T3 - 4.74854370e-12 * T4; - } else { - // species 53: c7h14o2-4 - species[53] = +2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + - 1.73573658e-09 * T3 - 1.00813215e-13 * T4; - } -} +} // compute the g/(RT) at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void @@ -1414,13 +1410,13 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - + 2.501044220000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 1: h2 species[1] = -1.012521000000000e+03 * invT + 6.592218000000000e+00 - 3.298124000000000e+00 * logT - 4.124721000000000e-04 * T + @@ -1522,11 +1518,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 6.605369999999999e-07 * T2 - 4.701262500000001e-10 * T3 + 1.222427500000000e-13 * T4; } else { - // species 0: h - species[0] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; // species 1: h2 species[1] = -8.350340000000000e+02 * invT + 4.346533000000000e+00 - 2.991423000000000e+00 * logT - 3.500322000000000e-04 * T + @@ -1644,59 +1635,74 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.102400800000000e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - - 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + - 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - - 7.556995600000000e-15 * T4; - // species 32: ch3o2h - species[32] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - - 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + - 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + - 2.059151110000000e-14 * T4; - // species 47: c7h15o2-2 - species[47] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; - // species 48: c7h15o2-3 - species[48] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; - // species 49: c7h15o2-4 - species[49] = -2.157952540000000e+04 * invT - 3.189860898300000e+01 - - 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + - 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + - 2.066055525000000e-13 * T4; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = -2.422601370000000e+04 * invT - 1.395225036000000e+01 - + 2.163084440000000e+00 * logT - 1.477506320000000e-02 * T + + 2.540770866666666e-06 * T2 - 2.912532891666666e-10 * T3 + + 1.194483135000000e-14 * T4; + // species 40: nc3h7cho + species[40] = -2.710321940000000e+04 * invT - 1.728269781000000e+01 - + 1.874159590000000e+00 * logT - 2.096201575000000e-02 * T + + 3.919146316666667e-06 * T2 - 5.224280608333334e-10 * T3 + + 3.047219540000000e-14 * T4; } else { - // species 10: ho2 - species[10] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - - 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + - 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + - 3.582000540000000e-16 * T4; - // species 32: ch3o2h - species[32] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - - 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + - 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + - 1.253460730000000e-15 * T4; - // species 47: c7h15o2-2 - species[47] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; - // species 48: c7h15o2-3 - species[48] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; - // species 49: c7h15o2-4 - species[49] = -3.068420950000000e+04 * invT + 1.321506090000000e+02 - - 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + - 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + - 5.402619949999999e-15 * T4; + // species 28: c2h5cho + species[28] = -2.741431350000000e+04 * invT + 3.877745380000000e+01 - + 1.024276950000000e+01 * logT - 6.982099450000000e-03 * T + + 7.937466683333333e-07 * T2 - 6.150880883333334e-11 * T3 + + 2.138797515000000e-15 * T4; + // species 40: nc3h7cho + species[40] = -3.158453480000000e+04 * invT + 5.877782960000000e+01 - + 1.359880680000000e+01 * logT - 9.082623700000000e-03 * T + + 1.029740763333333e-06 * T2 - 7.966501733333333e-11 * T3 + + 2.767214790000000e-15 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = -2.998410250000000e+04 * invT - 2.053151508000000e+01 - + 1.596634720000000e+00 * logT - 2.717707080000000e-02 * T + + 5.350344183333334e-06 * T2 - 7.798112991666667e-10 * T3 + + 5.334446600000001e-14 * T4; + } else { + // species 43: nc4h9cho + species[43] = -3.568260800000000e+04 * invT + 7.770284749999999e+01 - + 1.679651630000000e+01 * logT - 1.128422595000000e-02 * T + + 1.279385980000000e-06 * T2 - 9.897447416666666e-11 * T3 + + 3.437727770000000e-15 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = -1.146755410000000e+04 * invT - 1.683428552000000e+01 - + 2.435302380000000e+00 * logT - 2.468411880000000e-02 * T + + 4.831384700000000e-06 * T2 - 7.023865100000001e-10 * T3 + + 4.841435860000000e-14 * T4; + } else { + // species 44: nc4h9co + species[44] = -1.665377520000000e+04 * invT + 7.207265180000000e+01 - + 1.617829390000000e+01 * logT - 1.039959600000000e-02 * T + + 1.186313153333333e-06 * T2 - 9.213331249999999e-11 * T3 + + 3.208485935000000e-15 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = -9.507965050000001e+03 * invT - 1.843052554000000e+01 - + 1.540138560000000e+00 * logT - 2.197431290000000e-02 * T + + 4.950040350000000e-06 * T2 - 8.791276083333333e-10 * T3 + + 7.929938449999999e-14 * T4; + } else { + // species 41: c2h5coch2 + species[41] = -1.412849510000000e+04 * invT + 6.292316490000000e+01 - + 1.420987380000000e+01 * logT - 7.893322950000000e-03 * T + + 9.175486383333333e-07 * T2 - 7.215587833333333e-11 * T3 + + 2.534566645000000e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -1714,19 +1720,59 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.994508660000000e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - - 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + - 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - - 8.645655000000001e-14 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = -6.843942590000000e+02 * invT - 9.018341400000001e-01 - + 4.261469060000000e+00 * logT - 5.043679950000000e-03 * T + + 5.358436400000000e-07 * T2 - 1.745077225000000e-11 * T3 - + 2.091695515000000e-15 * T4; + // species 36: pc4h9o2 + species[36] = -1.083581030000000e+04 * invT - 1.940667840000000e+01 - + 1.943636500000000e+00 * logT - 2.577565815000000e-02 * T + + 5.471406666666667e-06 * T2 - 9.422071666666667e-10 * T3 + + 8.505930300000000e-14 * T4; } else { - // species 21: c3h4-a - species[21] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - - 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + - 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - - 2.544790500000000e-15 * T4; + // species 31: ch3o2 + species[31] = -1.535748380000000e+03 * invT + 1.067751777000000e+01 - + 5.957878910000000e+00 * logT - 3.953643130000000e-03 * T + + 4.470770566666667e-07 * T2 - 3.449094475000000e-11 * T3 + + 1.195036650000000e-15 * T4; + // species 36: pc4h9o2 + species[36] = -1.601460540000000e+04 * invT + 6.982339730000000e+01 - + 1.578454480000000e+01 * logT - 1.076054550000000e-02 * T + + 1.241515028333333e-06 * T2 - 9.713172583333334e-11 * T3 + + 3.399428045000000e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = -4.010658780000000e+04 * invT - 1.605837439000000e+01 - + 2.748834610000000e+00 * logT - 2.934683725000000e-02 * T + + 7.493431583333333e-06 * T2 - 1.526667750000000e-09 * T3 + + 1.558826845000000e-13 * T4; + } else { + // species 39: nc4ket13 + species[39] = -4.595888510000000e+04 * invT + 9.133359020000000e+01 - + 1.964308080000000e+01 * logT - 9.047028299999999e-03 * T + + 1.055105386666667e-06 * T2 - 8.315503325000001e-11 * T3 + + 2.925382290000000e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = -2.373914900000000e+04 * invT - 2.161314602000000e+01 - + 2.224007280000000e+00 * logT - 3.524973100000000e-02 * T + + 9.449647116666666e-06 * T2 - 2.021897925000000e-09 * T3 + + 2.148577295000000e-13 * T4; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = -3.054682770000000e+04 * invT + 1.055910085000000e+02 - + 2.232440150000000e+01 * logT - 1.027373875000000e-02 * T + + 1.198460580000000e-06 * T2 - 9.446794666666667e-11 * T3 + + 3.323721915000000e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -1764,28 +1810,118 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.442550600000000e-15 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + - 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + - 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + - 1.785792535000000e-13 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = -1.230622380000000e+04 * invT - 2.245298912900000e+01 - + 9.582992710000000e-01 * logT - 2.840812660000000e-02 * T + + 6.651879683333334e-06 * T2 - 1.272262616666667e-09 * T3 + + 1.246105235000000e-13 * T4; + // species 50: c7h14ooh4-3 + species[50] = -1.536406790000000e+04 * invT - 3.176048109500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; } else { - // species 23: c4h6 - species[23] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - - 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + - 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + - 2.117431015000000e-15 * T4; + // species 42: nc3h7coch2 + species[42] = -1.769685610000000e+04 * invT + 7.453673030000000e+01 - + 1.615024190000000e+01 * logT - 1.070467330000000e-02 * T + + 1.226766023333333e-06 * T2 - 9.554734666666667e-11 * T3 + + 3.333563610000000e-15 * T4; + // species 50: c7h14ooh4-3 + species[50] = -2.486366510000000e+04 * invT + 1.382949378000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 25: c4h7 - species[25] = +1.499335910000000e+04 * invT - 2.708007795200000e+01 + - 3.505083520000000e-01 * logT - 2.132556215000000e-02 * T + - 4.849656216666667e-06 * T2 - 8.783659500000000e-10 * T3 + - 8.002992699999999e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - + 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + + 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - + 7.556995600000000e-15 * T4; + // species 32: ch3o2h + species[32] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - + 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + + 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + + 2.059151110000000e-14 * T4; + // species 47: c7h15o2-2 + species[47] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + // species 48: c7h15o2-3 + species[48] = -2.157952540000000e+04 * invT - 3.258809058300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + // species 49: c7h15o2-4 + species[49] = -2.157952540000000e+04 * invT - 3.189860898300000e+01 - + 3.552529170000000e-01 * logT - 4.711905035000000e-02 * T + + 1.111591843333333e-05 * T2 - 2.123296525000000e-09 * T3 + + 2.066055525000000e-13 * T4; + } else { + // species 10: ho2 + species[10] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - + 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + + 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + + 3.582000540000000e-16 * T4; + // species 32: ch3o2h + species[32] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - + 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + + 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + + 1.253460730000000e-15 * T4; + // species 47: c7h15o2-2 + species[47] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + // species 48: c7h15o2-3 + species[48] = -3.068420950000000e+04 * invT + 1.314611270000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + // species 49: c7h15o2-4 + species[49] = -3.068420950000000e+04 * invT + 1.321506090000000e+02 - + 2.605356400000000e+01 * logT - 1.719158440000000e-02 * T + + 1.978554116666667e-06 * T2 - 1.545418675000000e-10 * T3 + + 5.402619949999999e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = -5.372332610000000e+03 * invT - 1.600124893000000e+01 - + 1.803391870000000e+00 * logT - 1.507035425000000e-02 * T + + 3.225092533333333e-06 * T2 - 5.318325283333333e-10 * T3 + + 4.330515900000000e-14 * T4; + // species 45: nc7h16 + species[45] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + + 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + + 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + + 1.011974625000000e-13 * T4; + } else { + // species 27: ch3coch2 + species[27] = -8.443804620000001e+03 * invT + 3.815011950000000e+01 - + 1.023039750000000e+01 * logT - 5.824708050000000e-03 * T + + 6.683425616666666e-07 * T2 - 5.210043716666667e-11 * T3 + + 1.818921810000000e-15 * T4; + // species 45: nc7h16 + species[45] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - + 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + + 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + + 5.306513300000000e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 25: c4h7 + species[25] = +1.499335910000000e+04 * invT - 2.708007795200000e+01 + + 3.505083520000000e-01 * logT - 2.132556215000000e-02 * T + + 4.849656216666667e-06 * T2 - 8.783659500000000e-10 * T3 + + 8.002992699999999e-14 * T4; // species 26: c4h8-1 species[26] = -1.578750350000000e+03 * invT - 3.033979568900000e+01 + 8.313720890000000e-01 * logT - 2.262904890000000e-02 * T + @@ -1824,96 +1960,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.421925695000000e-15 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = -5.372332610000000e+03 * invT - 1.600124893000000e+01 - - 1.803391870000000e+00 * logT - 1.507035425000000e-02 * T + - 3.225092533333333e-06 * T2 - 5.318325283333333e-10 * T3 + - 4.330515900000000e-14 * T4; - // species 45: nc7h16 - species[45] = -2.565865650000000e+04 * invT - 3.664165307000000e+01 + - 1.268361870000000e+00 * logT - 4.271779100000000e-02 * T + - 8.755779766666667e-06 * T2 - 1.357881008333333e-09 * T3 + - 1.011974625000000e-13 * T4; - } else { - // species 27: ch3coch2 - species[27] = -8.443804620000001e+03 * invT + 3.815011950000000e+01 - - 1.023039750000000e+01 * logT - 5.824708050000000e-03 * T + - 6.683425616666666e-07 * T2 - 5.210043716666667e-11 * T3 + - 1.818921810000000e-15 * T4; - // species 45: nc7h16 - species[45] = -3.427600810000000e+04 * invT + 1.145189165000000e+02 - - 2.221489690000000e+01 * logT - 1.738378750000000e-02 * T + - 1.973452150000000e-06 * T2 - 1.527487316666667e-10 * T3 + - 5.306513300000000e-15 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = -2.422601370000000e+04 * invT - 1.395225036000000e+01 - - 2.163084440000000e+00 * logT - 1.477506320000000e-02 * T + - 2.540770866666666e-06 * T2 - 2.912532891666666e-10 * T3 + - 1.194483135000000e-14 * T4; - // species 40: nc3h7cho - species[40] = -2.710321940000000e+04 * invT - 1.728269781000000e+01 - - 1.874159590000000e+00 * logT - 2.096201575000000e-02 * T + - 3.919146316666667e-06 * T2 - 5.224280608333334e-10 * T3 + - 3.047219540000000e-14 * T4; - } else { - // species 28: c2h5cho - species[28] = -2.741431350000000e+04 * invT + 3.877745380000000e+01 - - 1.024276950000000e+01 * logT - 6.982099450000000e-03 * T + - 7.937466683333333e-07 * T2 - 6.150880883333334e-11 * T3 + - 2.138797515000000e-15 * T4; - // species 40: nc3h7cho - species[40] = -3.158453480000000e+04 * invT + 5.877782960000000e+01 - - 1.359880680000000e+01 * logT - 9.082623700000000e-03 * T + - 1.029740763333333e-06 * T2 - 7.966501733333333e-11 * T3 + - 2.767214790000000e-15 * T4; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = -6.843942590000000e+02 * invT - 9.018341400000001e-01 - - 4.261469060000000e+00 * logT - 5.043679950000000e-03 * T + - 5.358436400000000e-07 * T2 - 1.745077225000000e-11 * T3 - - 2.091695515000000e-15 * T4; - // species 36: pc4h9o2 - species[36] = -1.083581030000000e+04 * invT - 1.940667840000000e+01 - - 1.943636500000000e+00 * logT - 2.577565815000000e-02 * T + - 5.471406666666667e-06 * T2 - 9.422071666666667e-10 * T3 + - 8.505930300000000e-14 * T4; - } else { - // species 31: ch3o2 - species[31] = -1.535748380000000e+03 * invT + 1.067751777000000e+01 - - 5.957878910000000e+00 * logT - 3.953643130000000e-03 * T + - 4.470770566666667e-07 * T2 - 3.449094475000000e-11 * T3 + - 1.195036650000000e-15 * T4; - // species 36: pc4h9o2 - species[36] = -1.601460540000000e+04 * invT + 6.982339730000000e+01 - - 1.578454480000000e+01 * logT - 1.076054550000000e-02 * T + - 1.241515028333333e-06 * T2 - 9.713172583333334e-11 * T3 + - 3.399428045000000e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - - 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + - 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + - 1.439857650000000e-13 * T4; - } else { - // species 33: c2h3co - species[33] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - - 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + - 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + - 1.184894905000000e-15 * T4; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -1929,19 +1975,19 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.507936455000000e-15 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = -2.373914900000000e+04 * invT - 2.161314602000000e+01 - - 2.224007280000000e+00 * logT - 3.524973100000000e-02 * T + - 9.449647116666666e-06 * T2 - 2.021897925000000e-09 * T3 + - 2.148577295000000e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -2.442922870000000e+04 * invT - 6.197721270000000e+01 + + 5.500364500000000e+00 * logT - 5.007754400000000e-02 * T + + 1.216559761666667e-05 * T2 - 2.327868916666667e-09 * T3 + + 2.211228480000000e-13 * T4; } else { - // species 35: c4h8ooh1-3o2 - species[35] = -3.054682770000000e+04 * invT + 1.055910085000000e+02 - - 2.232440150000000e+01 * logT - 1.027373875000000e-02 * T + - 1.198460580000000e-06 * T2 - 9.446794666666667e-11 * T3 + - 3.323721915000000e-15 * T4; + // species 52: c7h14o1-3 + species[52] = -3.415914190000000e+04 * invT + 1.173265479000000e+02 - + 2.269189160000000e+01 * logT - 1.662552360000000e-02 * T + + 1.907629416666667e-06 * T2 - 1.487129458333333e-10 * T3 + + 5.192055600000000e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -1959,119 +2005,64 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.719590150000000e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = -4.010658780000000e+04 * invT - 1.605837439000000e+01 - - 2.748834610000000e+00 * logT - 2.934683725000000e-02 * T + - 7.493431583333333e-06 * T2 - 1.526667750000000e-09 * T3 + - 1.558826845000000e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = +1.175513140000000e+04 * invT - 3.051353451000000e+01 + + 1.430951210000000e+00 * logT - 2.393530310000000e-02 * T + + 6.924113333333333e-06 * T2 - 1.596246266666667e-09 * T3 + + 1.785792535000000e-13 * T4; } else { - // species 39: nc4ket13 - species[39] = -4.595888510000000e+04 * invT + 9.133359020000000e+01 - - 1.964308080000000e+01 * logT - 9.047028299999999e-03 * T + - 1.055105386666667e-06 * T2 - 8.315503325000001e-11 * T3 + - 2.925382290000000e-15 * T4; + // species 23: c4h6 + species[23] = +7.790397700000000e+03 * invT + 4.814817380000000e+01 - + 1.116337890000000e+01 * logT - 6.858198250000000e-03 * T + + 7.828596383333334e-07 * T2 - 6.080781966666666e-11 * T3 + + 2.117431015000000e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = -9.507965050000001e+03 * invT - 1.843052554000000e+01 - - 1.540138560000000e+00 * logT - 2.197431290000000e-02 * T + - 4.950040350000000e-06 * T2 - 8.791276083333333e-10 * T3 + - 7.929938449999999e-14 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + species[53] = -2.671182950000000e+04 * invT - 6.056790396000000e+01 + + 5.394772060000000e+00 * logT - 5.092328850000000e-02 * T + + 1.266743726666667e-05 * T2 - 2.471150166666667e-09 * T3 + + 2.374271850000000e-13 * T4; } else { - // species 41: c2h5coch2 - species[41] = -1.412849510000000e+04 * invT + 6.292316490000000e+01 - - 1.420987380000000e+01 * logT - 7.893322950000000e-03 * T + - 9.175486383333333e-07 * T2 - 7.215587833333333e-11 * T3 + - 2.534566645000000e-15 * T4; + // species 53: c7h14o2-4 + species[53] = -3.643496640000000e+04 * invT + 1.212150009000000e+02 - + 2.326927310000000e+01 * logT - 1.627926955000000e-02 * T + + 1.860415100000000e-06 * T2 - 1.446447150000000e-10 * T3 + + 5.040660750000000e-15 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = -1.230622380000000e+04 * invT - 2.245298912900000e+01 - - 9.582992710000000e-01 * logT - 2.840812660000000e-02 * T + - 6.651879683333334e-06 * T2 - 1.272262616666667e-09 * T3 + - 1.246105235000000e-13 * T4; - // species 50: c7h14ooh4-3 - species[50] = -1.536406790000000e+04 * invT - 3.176048109500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - } else { - // species 42: nc3h7coch2 - species[42] = -1.769685610000000e+04 * invT + 7.453673030000000e+01 - - 1.615024190000000e+01 * logT - 1.070467330000000e-02 * T + - 1.226766023333333e-06 * T2 - 9.554734666666667e-11 * T3 + - 3.333563610000000e-15 * T4; - // species 50: c7h14ooh4-3 - species[50] = -2.486366510000000e+04 * invT + 1.382949378000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = -2.998410250000000e+04 * invT - 2.053151508000000e+01 - - 1.596634720000000e+00 * logT - 2.717707080000000e-02 * T + - 5.350344183333334e-06 * T2 - 7.798112991666667e-10 * T3 + - 5.334446600000001e-14 * T4; - } else { - // species 43: nc4h9cho - species[43] = -3.568260800000000e+04 * invT + 7.770284749999999e+01 - - 1.679651630000000e+01 * logT - 1.128422595000000e-02 * T + - 1.279385980000000e-06 * T2 - 9.897447416666666e-11 * T3 + - 3.437727770000000e-15 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = -1.146755410000000e+04 * invT - 1.683428552000000e+01 - - 2.435302380000000e+00 * logT - 2.468411880000000e-02 * T + - 4.831384700000000e-06 * T2 - 7.023865100000001e-10 * T3 + - 4.841435860000000e-14 * T4; - } else { - // species 44: nc4h9co - species[44] = -1.665377520000000e+04 * invT + 7.207265180000000e+01 - - 1.617829390000000e+01 * logT - 1.039959600000000e-02 * T + - 1.186313153333333e-06 * T2 - 9.213331249999999e-11 * T3 + - 3.208485935000000e-15 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -2.442922870000000e+04 * invT - 6.197721270000000e+01 + - 5.500364500000000e+00 * logT - 5.007754400000000e-02 * T + - 1.216559761666667e-05 * T2 - 2.327868916666667e-09 * T3 + - 2.211228480000000e-13 * T4; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +2.251243000000000e+04 * invT - 7.395871000000000e+00 - + 2.539831000000000e+00 * logT - 8.167185000000000e-03 * T + + 2.941583333333333e-07 * T2 + 3.872804166666666e-10 * T3 - + 8.645655000000001e-14 * T4; } else { - // species 52: c7h14o1-3 - species[52] = -3.415914190000000e+04 * invT + 1.173265479000000e+02 - - 2.269189160000000e+01 * logT - 1.662552360000000e-02 * T + - 1.907629416666667e-06 * T2 - 1.487129458333333e-10 * T3 + - 5.192055600000000e-15 * T4; + // species 21: c3h4-a + species[21] = +1.954972000000000e+04 * invT + 4.054686600000000e+01 - + 9.776256000000000e+00 * logT - 2.651069000000000e-03 * T + + 6.168530000000000e-08 * T2 + 2.521988333333334e-11 * T3 - + 2.544790500000000e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = -2.671182950000000e+04 * invT - 6.056790396000000e+01 + - 5.394772060000000e+00 * logT - 5.092328850000000e-02 * T + - 1.266743726666667e-05 * T2 - 2.471150166666667e-09 * T3 + - 2.374271850000000e-13 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - + 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + + 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + + 1.439857650000000e-13 * T4; } else { - // species 53: c7h14o2-4 - species[53] = -3.643496640000000e+04 * invT + 1.212150009000000e+02 - - 2.326927310000000e+01 * logT - 1.627926955000000e-02 * T + - 1.860415100000000e-06 * T2 - 1.446447150000000e-10 * T3 + - 5.040660750000000e-15 * T4; + // species 33: c2h3co + species[33] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - + 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + + 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + + 1.184894905000000e-15 * T4; } } @@ -2150,31 +2141,6 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 1.010675000000000e-15 * T4; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 4: pc4h9 - species[4] = +7.689452480000000e+03 * invT - 2.912305292500000e+01 + - 4.377797250000000e-01 * logT - 2.394861820000000e-02 * T + - 5.233719316666667e-06 * T2 - 9.148872666666667e-10 * T3 + - 8.100533200000001e-14 * T4; - // species 8: c4h7o - species[8] = +4.850903260000000e+03 * invT - 3.631744782000000e+01 + - 1.606191920000000e+00 * logT - 2.792813410000000e-02 * T + - 7.259929450000000e-06 * T2 - 1.421577325000000e-09 * T3 + - 1.328175900000000e-13 * T4; - } else { - // species 4: pc4h9 - species[4] = +3.172319420000000e+03 * invT + 5.149359040000000e+01 - - 1.215100820000000e+01 * logT - 9.715535850000000e-03 * T + - 1.102629916666667e-06 * T2 - 8.531261333333333e-11 * T3 + - 2.962648535000000e-15 * T4; - // species 8: c4h7o - species[8] = -7.293428840000000e+02 * invT + 7.060756390000000e+01 - - 1.531377800000000e+01 * logT - 7.171350850000000e-03 * T + - 8.027091950000000e-07 * T2 - 6.163123658333333e-11 * T3 + - 2.130704070000000e-15 * T4; - } - // species with midpoint at T=1373 kelvin if (T < 1373) { // species 5: c2h5co @@ -2190,79 +2156,19 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 1.799176125000000e-15 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 6: c2h5o - species[6] = -3.352529250000000e+03 * invT - 2.231351709200000e+01 - - 4.944207080000000e-01 * logT - 1.358872170000000e-02 * T + - 2.765150166666667e-06 * T2 - 4.293368333333333e-10 * T3 + - 3.242484575000000e-14 * T4; - // species 20: c7h14ooh2-3 - species[20] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - // species 21: c7h14ooh2-4 - species[21] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - // species 22: c7h14ooh3-2 - species[22] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - // species 23: c7h14ooh3-4 - species[23] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - // species 24: c7h14ooh3-5 - species[24] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; - // species 25: c7h14ooh4-2 - species[25] = -1.536406790000000e+04 * invT - 3.176048109500000e+01 - - 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + - 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + - 1.563601990000000e-13 * T4; + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 9: c4h8ooh1-3 + species[9] = -4.343159620000000e+03 * invT - 2.208198434000000e+01 - + 1.941062760000000e+00 * logT - 2.593946755000000e-02 * T + + 5.173528050000000e-06 * T2 - 7.196407341666667e-10 * T3 + + 4.214209970000000e-14 * T4; } else { - // species 6: c2h5o - species[6] = -6.072749530000000e+03 * invT + 2.521507672000000e+01 - - 7.873397720000000e+00 * logT - 5.653645350000000e-03 * T + - 6.407023683333334e-07 * T2 - 4.953450875000000e-11 * T3 + - 1.719472690000000e-15 * T4; - // species 20: c7h14ooh2-3 - species[20] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - // species 21: c7h14ooh2-4 - species[21] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - // species 22: c7h14ooh3-2 - species[22] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - // species 23: c7h14ooh3-4 - species[23] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - // species 24: c7h14ooh3-5 - species[24] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; - // species 25: c7h14ooh4-2 - species[25] = -2.486366510000000e+04 * invT + 1.382949378000000e+02 - - 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + - 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + - 5.139347250000000e-15 * T4; + // species 9: c4h8ooh1-3 + species[9] = -1.018592800000000e+04 * invT + 7.935579830000000e+01 - + 1.764421700000000e+01 * logT - 9.585326800000000e-03 * T + + 1.095281068333333e-06 * T2 - 8.520547583333334e-11 * T3 + + 2.971523675000000e-15 * T4; } // species with midpoint at T=1380 kelvin @@ -2290,28 +2196,193 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 2.511278335000000e-15 * T4; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 9: c4h8ooh1-3 - species[9] = -4.343159620000000e+03 * invT - 2.208198434000000e+01 - - 1.941062760000000e+00 * logT - 2.593946755000000e-02 * T + - 5.173528050000000e-06 * T2 - 7.196407341666667e-10 * T3 + - 4.214209970000000e-14 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 14: c7h15-2 + species[14] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + // species 15: c7h15-3 + species[15] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; + // species 16: c7h15-4 + species[16] = -2.356053030000000e+03 * invT - 3.308058457670000e+01 + + 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + + 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + + 2.461803725000000e-14 * T4; } else { - // species 9: c4h8ooh1-3 - species[9] = -1.018592800000000e+04 * invT + 7.935579830000000e+01 - - 1.764421700000000e+01 * logT - 9.585326800000000e-03 * T + - 1.095281068333333e-06 * T2 - 8.520547583333334e-11 * T3 + - 2.971523675000000e-15 * T4; + // species 14: c7h15-2 + species[14] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; + // species 15: c7h15-3 + species[15] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; + // species 16: c7h15-4 + species[16] = -1.058736160000000e+04 * invT + 1.075473312000000e+02 - + 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + + 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + + 4.858870455000000e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 13: c7h15-1 - species[13] = -1.045902230000000e+03 * invT - 3.515597150599999e+01 + - 4.995704060000000e-01 * logT - 4.044132335000000e-02 * T + - 8.342212566666667e-06 * T2 - 1.304577566666667e-09 * T3 + - 9.830811350000000e-14 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 19: c7h14ooh1-3 + species[19] = -1.298683140000000e+04 * invT - 3.180854314000000e+01 - + 1.111462060000000e+00 * logT - 4.457976960000000e-02 * T + + 9.455873033333333e-06 * T2 - 1.490750783333333e-09 * T3 + + 1.111301030000000e-13 * T4; + } else { + // species 19: c7h14ooh1-3 + species[19] = -2.249770700000000e+04 * invT + 1.361308062000000e+02 - + 2.722902220000000e+01 * logT - 1.624609505000000e-02 * T + + 1.854329300000000e-06 * T2 - 1.441073983333333e-10 * T3 + + 5.021416300000000e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 32: nc7ket42 + species[32] = -5.275868300000000e+04 * invT - 2.302312952000000e+01 - + 2.322697380000000e+00 * logT - 4.725800745000000e-02 * T + + 1.165095298333333e-05 * T2 - 2.331440966666667e-09 * T3 + + 2.371222155000000e-13 * T4; + } else { + // species 32: nc7ket42 + species[32] = -6.202529880000000e+04 * invT + 1.447925427000000e+02 - + 2.865728670000000e+01 * logT - 1.607839540000000e-02 * T + + 1.866026166666667e-06 * T2 - 1.465791666666667e-10 * T3 + + 5.144598000000000e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 30: nc7ket24 + species[30] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - + 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + + 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + + 2.193640630000000e-13 * T4; + // species 31: nc7ket35 + species[31] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - + 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + + 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + + 2.193640630000000e-13 * T4; + } else { + // species 30: nc7ket24 + species[30] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - + 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + + 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + + 5.126022550000000e-15 * T4; + // species 31: nc7ket35 + species[31] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - + 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + + 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + + 5.126022550000000e-15 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 29: nc7ket13 + species[29] = -4.879655100000000e+04 * invT - 2.409942002000000e+01 - + 2.216293280000000e+00 * logT - 4.736868810000000e-02 * T + + 1.150789418333333e-05 * T2 - 2.231836666666667e-09 * T3 + + 2.181960905000000e-13 * T4; + } else { + // species 29: nc7ket13 + species[29] = -5.823454770000000e+04 * invT + 1.471387747000000e+02 - + 2.907445070000000e+01 * logT - 1.585887290000000e-02 * T + + 1.837710766666666e-06 * T2 - 1.442113400000000e-10 * T3 + + 5.058084950000000e-15 * T4; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 6: c2h5o + species[6] = -3.352529250000000e+03 * invT - 2.231351709200000e+01 - + 4.944207080000000e-01 * logT - 1.358872170000000e-02 * T + + 2.765150166666667e-06 * T2 - 4.293368333333333e-10 * T3 + + 3.242484575000000e-14 * T4; + // species 20: c7h14ooh2-3 + species[20] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + // species 21: c7h14ooh2-4 + species[21] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + // species 22: c7h14ooh3-2 + species[22] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + // species 23: c7h14ooh3-4 + species[23] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + // species 24: c7h14ooh3-5 + species[24] = -1.536406790000000e+04 * invT - 3.244996269500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + // species 25: c7h14ooh4-2 + species[25] = -1.536406790000000e+04 * invT - 3.176048109500000e+01 - + 8.497860050000000e-01 * logT - 4.625535980000000e-02 * T + + 1.042266390000000e-05 * T2 - 1.815669916666666e-09 * T3 + + 1.563601990000000e-13 * T4; + } else { + // species 6: c2h5o + species[6] = -6.072749530000000e+03 * invT + 2.521507672000000e+01 - + 7.873397720000000e+00 * logT - 5.653645350000000e-03 * T + + 6.407023683333334e-07 * T2 - 4.953450875000000e-11 * T3 + + 1.719472690000000e-15 * T4; + // species 20: c7h14ooh2-3 + species[20] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + // species 21: c7h14ooh2-4 + species[21] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + // species 22: c7h14ooh3-2 + species[22] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + // species 23: c7h14ooh3-4 + species[23] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + // species 24: c7h14ooh3-5 + species[24] = -2.486366510000000e+04 * invT + 1.376054558000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + // species 25: c7h14ooh4-2 + species[25] = -2.486366510000000e+04 * invT + 1.382949378000000e+02 - + 2.740347780000000e+01 * logT - 1.637639465000000e-02 * T + + 1.883196166666667e-06 * T2 - 1.470372075000000e-10 * T3 + + 5.139347250000000e-15 * T4; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 13: c7h15-1 + species[13] = -1.045902230000000e+03 * invT - 3.515597150599999e+01 + + 4.995704060000000e-01 * logT - 4.044132335000000e-02 * T + + 8.342212566666667e-06 * T2 - 1.304577566666667e-09 * T3 + + 9.830811350000000e-14 * T4; // species 17: c7h14-2 species[17] = -1.173623590000000e+04 * invT - 3.715243979000000e+01 + 1.165332790000000e+00 * logT - 3.952199030000000e-02 * T + @@ -2360,41 +2431,6 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 5.321720950000000e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 14: c7h15-2 - species[14] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - // species 15: c7h15-3 - species[15] = -2.356053030000000e+03 * invT - 3.377006617670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - // species 16: c7h15-4 - species[16] = -2.356053030000000e+03 * invT - 3.308058457670000e+01 + - 3.791557670000000e-02 * logT - 3.783632850000000e-02 * T + - 6.791227233333333e-06 * T2 - 7.772324525000000e-10 * T3 + - 2.461803725000000e-14 * T4; - } else { - // species 14: c7h15-2 - species[14] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; - // species 15: c7h15-3 - species[15] = -1.058736160000000e+04 * invT + 1.068578495000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; - // species 16: c7h15-4 - species[16] = -1.058736160000000e+04 * invT + 1.075473312000000e+02 - - 2.163688420000000e+01 * logT - 1.616624020000000e-02 * T + - 1.821230116666667e-06 * T2 - 1.402975500000000e-10 * T3 + - 4.858870455000000e-15 * T4; - } - // species with midpoint at T=1392 kelvin if (T < 1392) { // species 18: c7h14-3 @@ -2410,94 +2446,48 @@ gibbs_qss(amrex::Real* species, const amrex::Real T) 4.829051965000000e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 19: c7h14ooh1-3 - species[19] = -1.298683140000000e+04 * invT - 3.180854314000000e+01 - - 1.111462060000000e+00 * logT - 4.457976960000000e-02 * T + - 9.455873033333333e-06 * T2 - 1.490750783333333e-09 * T3 + - 1.111301030000000e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 4: pc4h9 + species[4] = +7.689452480000000e+03 * invT - 2.912305292500000e+01 + + 4.377797250000000e-01 * logT - 2.394861820000000e-02 * T + + 5.233719316666667e-06 * T2 - 9.148872666666667e-10 * T3 + + 8.100533200000001e-14 * T4; + // species 8: c4h7o + species[8] = +4.850903260000000e+03 * invT - 3.631744782000000e+01 + + 1.606191920000000e+00 * logT - 2.792813410000000e-02 * T + + 7.259929450000000e-06 * T2 - 1.421577325000000e-09 * T3 + + 1.328175900000000e-13 * T4; } else { - // species 19: c7h14ooh1-3 - species[19] = -2.249770700000000e+04 * invT + 1.361308062000000e+02 - - 2.722902220000000e+01 * logT - 1.624609505000000e-02 * T + - 1.854329300000000e-06 * T2 - 1.441073983333333e-10 * T3 + - 5.021416300000000e-15 * T4; + // species 4: pc4h9 + species[4] = +3.172319420000000e+03 * invT + 5.149359040000000e+01 - + 1.215100820000000e+01 * logT - 9.715535850000000e-03 * T + + 1.102629916666667e-06 * T2 - 8.531261333333333e-11 * T3 + + 2.962648535000000e-15 * T4; + // species 8: c4h7o + species[8] = -7.293428840000000e+02 * invT + 7.060756390000000e+01 - + 1.531377800000000e+01 * logT - 7.171350850000000e-03 * T + + 8.027091950000000e-07 * T2 - 6.163123658333333e-11 * T3 + + 2.130704070000000e-15 * T4; } +} - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 29: nc7ket13 - species[29] = -4.879655100000000e+04 * invT - 2.409942002000000e+01 - - 2.216293280000000e+00 * logT - 4.736868810000000e-02 * T + - 1.150789418333333e-05 * T2 - 2.231836666666667e-09 * T3 + - 2.181960905000000e-13 * T4; - } else { - // species 29: nc7ket13 - species[29] = -5.823454770000000e+04 * invT + 1.471387747000000e+02 - - 2.907445070000000e+01 * logT - 1.585887290000000e-02 * T + - 1.837710766666666e-06 * T2 - 1.442113400000000e-10 * T3 + - 5.058084950000000e-15 * T4; - } +// compute the a/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +helmholtz(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; + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 30: nc7ket24 - species[30] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - - 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + - 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + - 2.193640630000000e-13 * T4; - // species 31: nc7ket35 - species[31] = -5.238395420000000e+04 * invT - 2.785576648000000e+01 - - 1.529366920000000e+00 * logT - 4.790867330000000e-02 * T + - 1.161147533333333e-05 * T2 - 2.246169850000000e-09 * T3 + - 2.193640630000000e-13 * T4; - } else { - // species 30: nc7ket24 - species[30] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - - 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + - 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + - 5.126022550000000e-15 * T4; - // species 31: nc7ket35 - species[31] = -6.201424740000000e+04 * invT + 1.463327428000000e+02 - - 2.883303880000000e+01 * logT - 1.600840480000000e-02 * T + - 1.858474266666667e-06 * T2 - 1.460217991666667e-10 * T3 + - 5.126022550000000e-15 * T4; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 32: nc7ket42 - species[32] = -5.275868300000000e+04 * invT - 2.302312952000000e+01 - - 2.322697380000000e+00 * logT - 4.725800745000000e-02 * T + - 1.165095298333333e-05 * T2 - 2.331440966666667e-09 * T3 + - 2.371222155000000e-13 * T4; - } else { - // species 32: nc7ket42 - species[32] = -6.202529880000000e+04 * invT + 1.447925427000000e+02 - - 2.865728670000000e+01 * logT - 1.607839540000000e-02 * T + - 1.866026166666667e-06 * T2 - 1.465791666666667e-10 * T3 + - 5.144598000000000e-15 * T4; - } -} - -// compute the a/(RT) at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -helmholtz(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; - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - - 2.50104422e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 1: h2 species[1] = -1.01252100e+03 * invT + 5.59221800e+00 - 3.29812400e+00 * logT - 4.12472100e-04 * T + @@ -2599,11 +2589,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 6.60537000e-07 * T2 - 4.70126250e-10 * T3 + 1.22242750e-13 * T4; } else { - // species 0: h - species[0] = +2.54747466e+04 * invT + 1.96638554e+00 - - 2.50104422e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; // species 1: h2 species[1] = -8.35034000e+02 * invT + 3.34653300e+00 - 2.99142300e+00 * logT - 3.50032200e-04 * T + @@ -2721,59 +2706,74 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.10240080e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +8.09181013e+02 * invT - 6.21060443e+00 - - 3.18310656e+00 * logT - 1.83383975e-03 * T + - 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - - 7.55699560e-15 * T4; - // species 32: ch3o2h - species[32] = -1.77197926e+04 * invT - 7.02181132e+00 - - 3.23442817e+00 * logT - 9.50648835e-03 * T + - 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + - 2.05915111e-14 * T4; - // species 47: c7h15o2-2 - species[47] = -2.15795254e+04 * invT - 3.35880906e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; - // species 48: c7h15o2-3 - species[48] = -2.15795254e+04 * invT - 3.35880906e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; - // species 49: c7h15o2-4 - species[49] = -2.15795254e+04 * invT - 3.28986090e+01 - - 3.55252917e-01 * logT - 4.71190503e-02 * T + - 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + - 2.06605552e-13 * T4; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = -2.42260137e+04 * invT - 1.49522504e+01 - + 2.16308444e+00 * logT - 1.47750632e-02 * T + + 2.54077087e-06 * T2 - 2.91253289e-10 * T3 + + 1.19448313e-14 * T4; + // species 40: nc3h7cho + species[40] = -2.71032194e+04 * invT - 1.82826978e+01 - + 1.87415959e+00 * logT - 2.09620158e-02 * T + + 3.91914632e-06 * T2 - 5.22428061e-10 * T3 + + 3.04721954e-14 * T4; } else { - // species 10: ho2 - species[10] = +3.98127689e+02 * invT - 1.96841300e-02 - - 4.10547423e+00 * logT - 1.19226417e-03 * T + - 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + - 3.58200054e-16 * T4; - // species 32: ch3o2h - species[32] = -1.96678771e+04 * invT + 2.65482338e+01 - - 8.43117091e+00 * logT - 4.03408955e-03 * T + - 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + - 1.25346073e-15 * T4; - // species 47: c7h15o2-2 - species[47] = -3.06842095e+04 * invT + 1.30461127e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; - // species 48: c7h15o2-3 - species[48] = -3.06842095e+04 * invT + 1.30461127e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; - // species 49: c7h15o2-4 - species[49] = -3.06842095e+04 * invT + 1.31150609e+02 - - 2.60535640e+01 * logT - 1.71915844e-02 * T + - 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + - 5.40261995e-15 * T4; + // species 28: c2h5cho + species[28] = -2.74143135e+04 * invT + 3.77774538e+01 - + 1.02427695e+01 * logT - 6.98209945e-03 * T + + 7.93746668e-07 * T2 - 6.15088088e-11 * T3 + + 2.13879752e-15 * T4; + // species 40: nc3h7cho + species[40] = -3.15845348e+04 * invT + 5.77778296e+01 - + 1.35988068e+01 * logT - 9.08262370e-03 * T + + 1.02974076e-06 * T2 - 7.96650173e-11 * T3 + + 2.76721479e-15 * T4; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = -2.99841025e+04 * invT - 2.15315151e+01 - + 1.59663472e+00 * logT - 2.71770708e-02 * T + + 5.35034418e-06 * T2 - 7.79811299e-10 * T3 + + 5.33444660e-14 * T4; + } else { + // species 43: nc4h9cho + species[43] = -3.56826080e+04 * invT + 7.67028475e+01 - + 1.67965163e+01 * logT - 1.12842260e-02 * T + + 1.27938598e-06 * T2 - 9.89744742e-11 * T3 + + 3.43772777e-15 * T4; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = -1.14675541e+04 * invT - 1.78342855e+01 - + 2.43530238e+00 * logT - 2.46841188e-02 * T + + 4.83138470e-06 * T2 - 7.02386510e-10 * T3 + + 4.84143586e-14 * T4; + } else { + // species 44: nc4h9co + species[44] = -1.66537752e+04 * invT + 7.10726518e+01 - + 1.61782939e+01 * logT - 1.03995960e-02 * T + + 1.18631315e-06 * T2 - 9.21333125e-11 * T3 + + 3.20848593e-15 * T4; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = -9.50796505e+03 * invT - 1.94305255e+01 - + 1.54013856e+00 * logT - 2.19743129e-02 * T + + 4.95004035e-06 * T2 - 8.79127608e-10 * T3 + + 7.92993845e-14 * T4; + } else { + // species 41: c2h5coch2 + species[41] = -1.41284951e+04 * invT + 6.19231649e+01 - + 1.42098738e+01 * logT - 7.89332295e-03 * T + + 9.17548638e-07 * T2 - 7.21558783e-11 * T3 + + 2.53456664e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -2791,19 +2791,59 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.99450866e-15 * T4; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +2.25124300e+04 * invT - 8.39587100e+00 - - 2.53983100e+00 * logT - 8.16718500e-03 * T + - 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - - 8.64565500e-14 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = -6.84394259e+02 * invT - 1.90183414e+00 - + 4.26146906e+00 * logT - 5.04367995e-03 * T + + 5.35843640e-07 * T2 - 1.74507723e-11 * T3 - + 2.09169552e-15 * T4; + // species 36: pc4h9o2 + species[36] = -1.08358103e+04 * invT - 2.04066784e+01 - + 1.94363650e+00 * logT - 2.57756581e-02 * T + + 5.47140667e-06 * T2 - 9.42207167e-10 * T3 + + 8.50593030e-14 * T4; } else { - // species 21: c3h4-a - species[21] = +1.95497200e+04 * invT + 3.95468660e+01 - - 9.77625600e+00 * logT - 2.65106900e-03 * T + - 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - - 2.54479050e-15 * T4; + // species 31: ch3o2 + species[31] = -1.53574838e+03 * invT + 9.67751777e+00 - + 5.95787891e+00 * logT - 3.95364313e-03 * T + + 4.47077057e-07 * T2 - 3.44909447e-11 * T3 + + 1.19503665e-15 * T4; + // species 36: pc4h9o2 + species[36] = -1.60146054e+04 * invT + 6.88233973e+01 - + 1.57845448e+01 * logT - 1.07605455e-02 * T + + 1.24151503e-06 * T2 - 9.71317258e-11 * T3 + + 3.39942805e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = -4.01065878e+04 * invT - 1.70583744e+01 - + 2.74883461e+00 * logT - 2.93468373e-02 * T + + 7.49343158e-06 * T2 - 1.52666775e-09 * T3 + + 1.55882685e-13 * T4; + } else { + // species 39: nc4ket13 + species[39] = -4.59588851e+04 * invT + 9.03335902e+01 - + 1.96430808e+01 * logT - 9.04702830e-03 * T + + 1.05510539e-06 * T2 - 8.31550333e-11 * T3 + + 2.92538229e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = -2.37391490e+04 * invT - 2.26131460e+01 - + 2.22400728e+00 * logT - 3.52497310e-02 * T + + 9.44964712e-06 * T2 - 2.02189792e-09 * T3 + + 2.14857729e-13 * T4; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = -3.05468277e+04 * invT + 1.04591008e+02 - + 2.23244015e+01 * logT - 1.02737388e-02 * T + + 1.19846058e-06 * T2 - 9.44679467e-11 * T3 + + 3.32372192e-15 * T4; } // species with midpoint at T=1388 kelvin @@ -2841,28 +2881,118 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.44255060e-15 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = +1.17551314e+04 * invT - 3.15135345e+01 + - 1.43095121e+00 * logT - 2.39353031e-02 * T + - 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + - 1.78579253e-13 * T4; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = -1.23062238e+04 * invT - 2.34529891e+01 - + 9.58299271e-01 * logT - 2.84081266e-02 * T + + 6.65187968e-06 * T2 - 1.27226262e-09 * T3 + + 1.24610524e-13 * T4; + // species 50: c7h14ooh4-3 + species[50] = -1.53640679e+04 * invT - 3.27604811e+01 - + 8.49786005e-01 * logT - 4.62553598e-02 * T + + 1.04226639e-05 * T2 - 1.81566992e-09 * T3 + + 1.56360199e-13 * T4; } else { - // species 23: c4h6 - species[23] = +7.79039770e+03 * invT + 4.71481738e+01 - - 1.11633789e+01 * logT - 6.85819825e-03 * T + - 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + - 2.11743101e-15 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 25: c4h7 - species[25] = +1.49933591e+04 * invT - 2.80800780e+01 + - 3.50508352e-01 * logT - 2.13255622e-02 * T + - 4.84965622e-06 * T2 - 8.78365950e-10 * T3 + - 8.00299270e-14 * T4; + // species 42: nc3h7coch2 + species[42] = -1.76968561e+04 * invT + 7.35367303e+01 - + 1.61502419e+01 * logT - 1.07046733e-02 * T + + 1.22676602e-06 * T2 - 9.55473467e-11 * T3 + + 3.33356361e-15 * T4; + // species 50: c7h14ooh4-3 + species[50] = -2.48636651e+04 * invT + 1.37294938e+02 - + 2.74034778e+01 * logT - 1.63763947e-02 * T + + 1.88319617e-06 * T2 - 1.47037207e-10 * T3 + + 5.13934725e-15 * T4; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +8.09181013e+02 * invT - 6.21060443e+00 - + 3.18310656e+00 * logT - 1.83383975e-03 * T + + 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - + 7.55699560e-15 * T4; + // species 32: ch3o2h + species[32] = -1.77197926e+04 * invT - 7.02181132e+00 - + 3.23442817e+00 * logT - 9.50648835e-03 * T + + 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + + 2.05915111e-14 * T4; + // species 47: c7h15o2-2 + species[47] = -2.15795254e+04 * invT - 3.35880906e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + // species 48: c7h15o2-3 + species[48] = -2.15795254e+04 * invT - 3.35880906e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + // species 49: c7h15o2-4 + species[49] = -2.15795254e+04 * invT - 3.28986090e+01 - + 3.55252917e-01 * logT - 4.71190503e-02 * T + + 1.11159184e-05 * T2 - 2.12329653e-09 * T3 + + 2.06605552e-13 * T4; + } else { + // species 10: ho2 + species[10] = +3.98127689e+02 * invT - 1.96841300e-02 - + 4.10547423e+00 * logT - 1.19226417e-03 * T + + 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + + 3.58200054e-16 * T4; + // species 32: ch3o2h + species[32] = -1.96678771e+04 * invT + 2.65482338e+01 - + 8.43117091e+00 * logT - 4.03408955e-03 * T + + 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + + 1.25346073e-15 * T4; + // species 47: c7h15o2-2 + species[47] = -3.06842095e+04 * invT + 1.30461127e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + // species 48: c7h15o2-3 + species[48] = -3.06842095e+04 * invT + 1.30461127e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + // species 49: c7h15o2-4 + species[49] = -3.06842095e+04 * invT + 1.31150609e+02 - + 2.60535640e+01 * logT - 1.71915844e-02 * T + + 1.97855412e-06 * T2 - 1.54541867e-10 * T3 + + 5.40261995e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = -5.37233261e+03 * invT - 1.70012489e+01 - + 1.80339187e+00 * logT - 1.50703542e-02 * T + + 3.22509253e-06 * T2 - 5.31832528e-10 * T3 + + 4.33051590e-14 * T4; + // species 45: nc7h16 + species[45] = -2.56586565e+04 * invT - 3.76416531e+01 + + 1.26836187e+00 * logT - 4.27177910e-02 * T + + 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + + 1.01197462e-13 * T4; + } else { + // species 27: ch3coch2 + species[27] = -8.44380462e+03 * invT + 3.71501195e+01 - + 1.02303975e+01 * logT - 5.82470805e-03 * T + + 6.68342562e-07 * T2 - 5.21004372e-11 * T3 + + 1.81892181e-15 * T4; + // species 45: nc7h16 + species[45] = -3.42760081e+04 * invT + 1.13518917e+02 - + 2.22148969e+01 * logT - 1.73837875e-02 * T + + 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + + 5.30651330e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 25: c4h7 + species[25] = +1.49933591e+04 * invT - 2.80800780e+01 + + 3.50508352e-01 * logT - 2.13255622e-02 * T + + 4.84965622e-06 * T2 - 8.78365950e-10 * T3 + + 8.00299270e-14 * T4; // species 26: c4h8-1 species[26] = -1.57875035e+03 * invT - 3.13397957e+01 + 8.31372089e-01 * logT - 2.26290489e-02 * T + @@ -2901,96 +3031,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.42192569e-15 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = -5.37233261e+03 * invT - 1.70012489e+01 - - 1.80339187e+00 * logT - 1.50703542e-02 * T + - 3.22509253e-06 * T2 - 5.31832528e-10 * T3 + - 4.33051590e-14 * T4; - // species 45: nc7h16 - species[45] = -2.56586565e+04 * invT - 3.76416531e+01 + - 1.26836187e+00 * logT - 4.27177910e-02 * T + - 8.75577977e-06 * T2 - 1.35788101e-09 * T3 + - 1.01197462e-13 * T4; - } else { - // species 27: ch3coch2 - species[27] = -8.44380462e+03 * invT + 3.71501195e+01 - - 1.02303975e+01 * logT - 5.82470805e-03 * T + - 6.68342562e-07 * T2 - 5.21004372e-11 * T3 + - 1.81892181e-15 * T4; - // species 45: nc7h16 - species[45] = -3.42760081e+04 * invT + 1.13518917e+02 - - 2.22148969e+01 * logT - 1.73837875e-02 * T + - 1.97345215e-06 * T2 - 1.52748732e-10 * T3 + - 5.30651330e-15 * T4; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = -2.42260137e+04 * invT - 1.49522504e+01 - - 2.16308444e+00 * logT - 1.47750632e-02 * T + - 2.54077087e-06 * T2 - 2.91253289e-10 * T3 + - 1.19448313e-14 * T4; - // species 40: nc3h7cho - species[40] = -2.71032194e+04 * invT - 1.82826978e+01 - - 1.87415959e+00 * logT - 2.09620158e-02 * T + - 3.91914632e-06 * T2 - 5.22428061e-10 * T3 + - 3.04721954e-14 * T4; - } else { - // species 28: c2h5cho - species[28] = -2.74143135e+04 * invT + 3.77774538e+01 - - 1.02427695e+01 * logT - 6.98209945e-03 * T + - 7.93746668e-07 * T2 - 6.15088088e-11 * T3 + - 2.13879752e-15 * T4; - // species 40: nc3h7cho - species[40] = -3.15845348e+04 * invT + 5.77778296e+01 - - 1.35988068e+01 * logT - 9.08262370e-03 * T + - 1.02974076e-06 * T2 - 7.96650173e-11 * T3 + - 2.76721479e-15 * T4; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = -6.84394259e+02 * invT - 1.90183414e+00 - - 4.26146906e+00 * logT - 5.04367995e-03 * T + - 5.35843640e-07 * T2 - 1.74507723e-11 * T3 - - 2.09169552e-15 * T4; - // species 36: pc4h9o2 - species[36] = -1.08358103e+04 * invT - 2.04066784e+01 - - 1.94363650e+00 * logT - 2.57756581e-02 * T + - 5.47140667e-06 * T2 - 9.42207167e-10 * T3 + - 8.50593030e-14 * T4; - } else { - // species 31: ch3o2 - species[31] = -1.53574838e+03 * invT + 9.67751777e+00 - - 5.95787891e+00 * logT - 3.95364313e-03 * T + - 4.47077057e-07 * T2 - 3.44909447e-11 * T3 + - 1.19503665e-15 * T4; - // species 36: pc4h9o2 - species[36] = -1.60146054e+04 * invT + 6.88233973e+01 - - 1.57845448e+01 * logT - 1.07605455e-02 * T + - 1.24151503e-06 * T2 - 9.71317258e-11 * T3 + - 3.39942805e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +4.25770215e+03 * invT - 1.69002345e+01 - - 1.36242013e+00 * logT - 1.57636986e-02 * T + - 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + - 1.43985765e-13 * T4; - } else { - // species 33: c2h3co - species[33] = +1.92969514e+03 * invT + 3.24639464e+01 - - 9.37467676e+00 * logT - 3.95648450e-03 * T + - 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + - 1.18489490e-15 * T4; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -3006,19 +3046,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.50793646e-15 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = -2.37391490e+04 * invT - 2.26131460e+01 - - 2.22400728e+00 * logT - 3.52497310e-02 * T + - 9.44964712e-06 * T2 - 2.02189792e-09 * T3 + - 2.14857729e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -2.44292287e+04 * invT - 6.29772127e+01 + + 5.50036450e+00 * logT - 5.00775440e-02 * T + + 1.21655976e-05 * T2 - 2.32786892e-09 * T3 + + 2.21122848e-13 * T4; } else { - // species 35: c4h8ooh1-3o2 - species[35] = -3.05468277e+04 * invT + 1.04591008e+02 - - 2.23244015e+01 * logT - 1.02737388e-02 * T + - 1.19846058e-06 * T2 - 9.44679467e-11 * T3 + - 3.32372192e-15 * T4; + // species 52: c7h14o1-3 + species[52] = -3.41591419e+04 * invT + 1.16326548e+02 - + 2.26918916e+01 * logT - 1.66255236e-02 * T + + 1.90762942e-06 * T2 - 1.48712946e-10 * T3 + + 5.19205560e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -3036,119 +3076,64 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.71959015e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = -4.01065878e+04 * invT - 1.70583744e+01 - - 2.74883461e+00 * logT - 2.93468373e-02 * T + - 7.49343158e-06 * T2 - 1.52666775e-09 * T3 + - 1.55882685e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = +1.17551314e+04 * invT - 3.15135345e+01 + + 1.43095121e+00 * logT - 2.39353031e-02 * T + + 6.92411333e-06 * T2 - 1.59624627e-09 * T3 + + 1.78579253e-13 * T4; } else { - // species 39: nc4ket13 - species[39] = -4.59588851e+04 * invT + 9.03335902e+01 - - 1.96430808e+01 * logT - 9.04702830e-03 * T + - 1.05510539e-06 * T2 - 8.31550333e-11 * T3 + - 2.92538229e-15 * T4; + // species 23: c4h6 + species[23] = +7.79039770e+03 * invT + 4.71481738e+01 - + 1.11633789e+01 * logT - 6.85819825e-03 * T + + 7.82859638e-07 * T2 - 6.08078197e-11 * T3 + + 2.11743101e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = -9.50796505e+03 * invT - 1.94305255e+01 - - 1.54013856e+00 * logT - 2.19743129e-02 * T + - 4.95004035e-06 * T2 - 8.79127608e-10 * T3 + - 7.92993845e-14 * T4; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + species[53] = -2.67118295e+04 * invT - 6.15679040e+01 + + 5.39477206e+00 * logT - 5.09232885e-02 * T + + 1.26674373e-05 * T2 - 2.47115017e-09 * T3 + + 2.37427185e-13 * T4; } else { - // species 41: c2h5coch2 - species[41] = -1.41284951e+04 * invT + 6.19231649e+01 - - 1.42098738e+01 * logT - 7.89332295e-03 * T + - 9.17548638e-07 * T2 - 7.21558783e-11 * T3 + - 2.53456664e-15 * T4; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = -1.23062238e+04 * invT - 2.34529891e+01 - - 9.58299271e-01 * logT - 2.84081266e-02 * T + - 6.65187968e-06 * T2 - 1.27226262e-09 * T3 + - 1.24610524e-13 * T4; - // species 50: c7h14ooh4-3 - species[50] = -1.53640679e+04 * invT - 3.27604811e+01 - - 8.49786005e-01 * logT - 4.62553598e-02 * T + - 1.04226639e-05 * T2 - 1.81566992e-09 * T3 + - 1.56360199e-13 * T4; - } else { - // species 42: nc3h7coch2 - species[42] = -1.76968561e+04 * invT + 7.35367303e+01 - - 1.61502419e+01 * logT - 1.07046733e-02 * T + - 1.22676602e-06 * T2 - 9.55473467e-11 * T3 + - 3.33356361e-15 * T4; - // species 50: c7h14ooh4-3 - species[50] = -2.48636651e+04 * invT + 1.37294938e+02 - - 2.74034778e+01 * logT - 1.63763947e-02 * T + - 1.88319617e-06 * T2 - 1.47037207e-10 * T3 + - 5.13934725e-15 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = -2.99841025e+04 * invT - 2.15315151e+01 - - 1.59663472e+00 * logT - 2.71770708e-02 * T + - 5.35034418e-06 * T2 - 7.79811299e-10 * T3 + - 5.33444660e-14 * T4; - } else { - // species 43: nc4h9cho - species[43] = -3.56826080e+04 * invT + 7.67028475e+01 - - 1.67965163e+01 * logT - 1.12842260e-02 * T + - 1.27938598e-06 * T2 - 9.89744742e-11 * T3 + - 3.43772777e-15 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = -1.14675541e+04 * invT - 1.78342855e+01 - - 2.43530238e+00 * logT - 2.46841188e-02 * T + - 4.83138470e-06 * T2 - 7.02386510e-10 * T3 + - 4.84143586e-14 * T4; - } else { - // species 44: nc4h9co - species[44] = -1.66537752e+04 * invT + 7.10726518e+01 - - 1.61782939e+01 * logT - 1.03995960e-02 * T + - 1.18631315e-06 * T2 - 9.21333125e-11 * T3 + - 3.20848593e-15 * T4; + // species 53: c7h14o2-4 + species[53] = -3.64349664e+04 * invT + 1.20215001e+02 - + 2.32692731e+01 * logT - 1.62792695e-02 * T + + 1.86041510e-06 * T2 - 1.44644715e-10 * T3 + + 5.04066075e-15 * T4; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -2.44292287e+04 * invT - 6.29772127e+01 + - 5.50036450e+00 * logT - 5.00775440e-02 * T + - 1.21655976e-05 * T2 - 2.32786892e-09 * T3 + - 2.21122848e-13 * T4; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +2.25124300e+04 * invT - 8.39587100e+00 - + 2.53983100e+00 * logT - 8.16718500e-03 * T + + 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - + 8.64565500e-14 * T4; } else { - // species 52: c7h14o1-3 - species[52] = -3.41591419e+04 * invT + 1.16326548e+02 - - 2.26918916e+01 * logT - 1.66255236e-02 * T + - 1.90762942e-06 * T2 - 1.48712946e-10 * T3 + - 5.19205560e-15 * T4; + // species 21: c3h4-a + species[21] = +1.95497200e+04 * invT + 3.95468660e+01 - + 9.77625600e+00 * logT - 2.65106900e-03 * T + + 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - + 2.54479050e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = -2.67118295e+04 * invT - 6.15679040e+01 + - 5.39477206e+00 * logT - 5.09232885e-02 * T + - 1.26674373e-05 * T2 - 2.47115017e-09 * T3 + - 2.37427185e-13 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +4.25770215e+03 * invT - 1.69002345e+01 - + 1.36242013e+00 * logT - 1.57636986e-02 * T + + 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + + 1.43985765e-13 * T4; } else { - // species 53: c7h14o2-4 - species[53] = -3.64349664e+04 * invT + 1.20215001e+02 - - 2.32692731e+01 * logT - 1.62792695e-02 * T + - 1.86041510e-06 * T2 - 1.44644715e-10 * T3 + - 5.04066075e-15 * T4; + // species 33: c2h3co + species[33] = +1.92969514e+03 * invT + 3.24639464e+01 - + 9.37467676e+00 * logT - 3.95648450e-03 * T + + 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + + 1.18489490e-15 * T4; } } @@ -3161,12 +3146,12 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + species[0] = +1.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - @@ -3248,10 +3233,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT; } else { - // species 0: h - species[0] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - @@ -3347,49 +3328,64 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 32: ch3o2h - species[32] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; - // species 47: c7h15o2-2 - species[47] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 48: c7h15o2-3 - species[48] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 49: c7h15o2-4 - species[49] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = +1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - + 2.42260137e+04 * invT; + // species 40: nc3h7cho + species[40] = +8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - + 2.71032194e+04 * invT; } else { - // species 10: ho2 - species[10] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 32: ch3o2h - species[32] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; - // species 47: c7h15o2-2 - species[47] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 48: c7h15o2-3 - species[48] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 49: c7h15o2-4 - species[49] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; + // species 28: c2h5cho + species[28] = +9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - + 2.74143135e+04 * invT; + // species 40: nc3h7cho + species[40] = +1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - + 3.15845348e+04 * invT; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = +5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - + 2.99841025e+04 * invT; + } else { + // species 43: nc4h9cho + species[43] = +1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - + 3.56826080e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = +1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - + 1.14675541e+04 * invT; + } else { + // species 44: nc4h9co + species[44] = +1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - + 1.66537752e+04 * invT; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = +5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - + 9.50796505e+03 * invT; + } else { + // species 41: c2h5coch2 + species[41] = +1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - + 1.41284951e+04 * invT; } // species with midpoint at T=1384 kelvin @@ -3405,38 +3401,72 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.37500014e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = +3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - + 6.84394259e+02 * invT; + // species 36: pc4h9o2 + species[36] = +9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - + 1.08358103e+04 * invT; } else { - // species 21: c3h4-a - species[21] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; + // species 31: ch3o2 + species[31] = +4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - + 1.53574838e+03 * invT; + // species 36: pc4h9o2 + species[36] = +1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - + 1.60146054e+04 * invT; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 22: c3h6 - species[22] = -6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + - 1.06688164e+03 * invT; - // species 46: c7h15o2-1 - species[46] = +2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + - 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - - 1.92918765e+04 * invT; - // species 51: c7h14ooh1-3o2 - species[51] = +8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + - 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - - 3.22790229e+04 * invT; - } else { - // species 22: c3h6 - species[22] = +7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - - 1.87821271e+03 * invT; + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = +1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - + 4.01065878e+04 * invT; + } else { + // species 39: nc4ket13 + species[39] = +1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - + 4.59588851e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = +1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - + 2.37391490e+04 * invT; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = +2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - + 3.05468277e+04 * invT; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 22: c3h6 + species[22] = -6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + + 1.06688164e+03 * invT; + // species 46: c7h15o2-1 + species[46] = +2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - + 1.92918765e+04 * invT; + // species 51: c7h14ooh1-3o2 + species[51] = +8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - + 3.22790229e+04 * invT; + } else { + // species 22: c3h6 + species[22] = +7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - + 1.87821271e+03 * invT; // species 46: c7h15o2-1 species[46] = +2.42656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - @@ -3447,17 +3477,91 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.27171859e+04 * invT; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = -4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - + 1.23062238e+04 * invT; + // species 50: c7h14ooh4-3 + species[50] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; } else { - // species 23: c4h6 - species[23] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; + // species 42: nc3h7coch2 + species[42] = +1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - + 1.76968561e+04 * invT; + // species 50: c7h14ooh4-3 + species[50] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 32: ch3o2h + species[32] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; + // species 47: c7h15o2-2 + species[47] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 48: c7h15o2-3 + species[48] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 49: c7h15o2-4 + species[49] = -6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + } else { + // species 10: ho2 + species[10] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 32: ch3o2h + species[32] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; + // species 47: c7h15o2-2 + species[47] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 48: c7h15o2-3 + species[48] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 49: c7h15o2-4 + species[49] = +2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = +8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - + 5.37233261e+03 * invT; + // species 45: nc7h16 + species[45] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; + } else { + // species 27: ch3coch2 + species[27] = +9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - + 8.44380462e+03 * invT; + // species 45: nc7h16 + species[45] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -3497,82 +3601,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.00898205e+04 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - - 5.37233261e+03 * invT; - // species 45: nc7h16 - species[45] = -2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; - } else { - // species 27: ch3coch2 - species[27] = +9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - - 8.44380462e+03 * invT; - // species 45: nc7h16 - species[45] = +2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - - 2.42260137e+04 * invT; - // species 40: nc3h7cho - species[40] = +8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - - 2.71032194e+04 * invT; - } else { - // species 28: c2h5cho - species[28] = +9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - - 2.74143135e+04 * invT; - // species 40: nc3h7cho - species[40] = +1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - - 3.15845348e+04 * invT; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - - 6.84394259e+02 * invT; - // species 36: pc4h9o2 - species[36] = +9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - - 1.08358103e+04 * invT; - } else { - // species 31: ch3o2 - species[31] = +4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - - 1.53574838e+03 * invT; - // species 36: pc4h9o2 - species[36] = +1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - - 1.60146054e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - } else { - // species 33: c2h3co - species[33] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -3586,17 +3614,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.49630281e+04 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - - 2.37391490e+04 * invT; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - + 2.44292287e+04 * invT; } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - - 3.05468277e+04 * invT; + // species 52: c7h14o1-3 + species[52] = +2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - + 3.41591419e+04 * invT; } // species with midpoint at T=1397 kelvin @@ -3612,90 +3640,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.63576092e+04 * invT; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - - 4.01065878e+04 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = -2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; } else { - // species 39: nc4ket13 - species[39] = +1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - - 4.59588851e+04 * invT; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - - 9.50796505e+03 * invT; - } else { - // species 41: c2h5coch2 - species[41] = +1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - - 1.41284951e+04 * invT; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = -4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - - 1.23062238e+04 * invT; - // species 50: c7h14ooh4-3 - species[50] = -1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; - } else { - // species 42: nc3h7coch2 - species[42] = +1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - - 1.76968561e+04 * invT; - // species 50: c7h14ooh4-3 - species[50] = +2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + - 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - - 2.99841025e+04 * invT; - } else { - // species 43: nc4h9cho - species[43] = +1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + - 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - - 3.56826080e+04 * invT; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + - 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - - 1.14675541e+04 * invT; - } else { - // species 44: nc4h9co - species[44] = +1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + - 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - - 1.66537752e+04 * invT; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + - 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - - 2.44292287e+04 * invT; - } else { - // species 52: c7h14o1-3 - species[52] = +2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + - 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - - 3.41591419e+04 * invT; + // species 23: c4h6 + species[23] = +1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; } // species with midpoint at T=1399 kelvin @@ -3710,6 +3665,32 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT; } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; + } else { + // species 21: c3h4-a + species[21] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; + } else { + // species 33: c2h3co + species[33] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; + } } // compute the h/(RT) at the given temperature (Eq 20) @@ -3721,12 +3702,12 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - @@ -3808,10 +3789,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT; } else { - // species 0: h - species[0] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; // species 1: h2 species[1] = +2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - @@ -3907,49 +3884,64 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 32: ch3o2h - species[32] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; - // species 47: c7h15o2-2 - species[47] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 48: c7h15o2-3 - species[48] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; - // species 49: c7h15o2-4 - species[49] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - - 2.15795254e+04 * invT; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = +2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - + 2.42260137e+04 * invT; + // species 40: nc3h7cho + species[40] = +1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - + 2.71032194e+04 * invT; } else { - // species 10: ho2 - species[10] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 32: ch3o2h - species[32] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; - // species 47: c7h15o2-2 - species[47] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 48: c7h15o2-3 - species[48] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; - // species 49: c7h15o2-4 - species[49] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - - 3.06842095e+04 * invT; + // species 28: c2h5cho + species[28] = +1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - + 2.74143135e+04 * invT; + // species 40: nc3h7cho + species[40] = +1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - + 3.15845348e+04 * invT; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = +1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - + 2.99841025e+04 * invT; + } else { + // species 43: nc4h9cho + species[43] = +1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - + 3.56826080e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = +2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - + 1.14675541e+04 * invT; + } else { + // species 44: nc4h9co + species[44] = +1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - + 1.66537752e+04 * invT; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = +1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - + 9.50796505e+03 * invT; + } else { + // species 41: c2h5coch2 + species[41] = +1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - + 1.41284951e+04 * invT; } // species with midpoint at T=1384 kelvin @@ -3965,17 +3957,51 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.37500014e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = +4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - + 6.84394259e+02 * invT; + // species 36: pc4h9o2 + species[36] = +1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - + 1.08358103e+04 * invT; } else { - // species 21: c3h4-a - species[21] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; + // species 31: ch3o2 + species[31] = +5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - + 1.53574838e+03 * invT; + // species 36: pc4h9o2 + species[36] = +1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - + 1.60146054e+04 * invT; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = +2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - + 4.01065878e+04 * invT; + } else { + // species 39: nc4ket13 + species[39] = +1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - + 4.59588851e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = +2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - + 2.37391490e+04 * invT; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = +2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - + 3.05468277e+04 * invT; } // species with midpoint at T=1388 kelvin @@ -4007,17 +4033,91 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.27171859e+04 * invT; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + - 1.17551314e+04 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = +9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - + 1.23062238e+04 * invT; + // species 50: c7h14ooh4-3 + species[50] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - + 1.53640679e+04 * invT; } else { - // species 23: c4h6 - species[23] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + - 7.79039770e+03 * invT; + // species 42: nc3h7coch2 + species[42] = +1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - + 1.76968561e+04 * invT; + // species 50: c7h14ooh4-3 + species[50] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - + 2.48636651e+04 * invT; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 32: ch3o2h + species[32] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; + // species 47: c7h15o2-2 + species[47] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 48: c7h15o2-3 + species[48] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + // species 49: c7h15o2-4 + species[49] = +3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - + 2.15795254e+04 * invT; + } else { + // species 10: ho2 + species[10] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 32: ch3o2h + species[32] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; + // species 47: c7h15o2-2 + species[47] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 48: c7h15o2-3 + species[48] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + // species 49: c7h15o2-4 + species[49] = +2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - + 3.06842095e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = +1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - + 5.37233261e+03 * invT; + // species 45: nc7h16 + species[45] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - + 2.56586565e+04 * invT; + } else { + // species 27: ch3coch2 + species[27] = +1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - + 8.44380462e+03 * invT; + // species 45: nc7h16 + species[45] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - + 3.42760081e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -4057,82 +4157,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.00898205e+04 * invT; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - - 5.37233261e+03 * invT; - // species 45: nc7h16 - species[45] = -1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - - 2.56586565e+04 * invT; - } else { - // species 27: ch3coch2 - species[27] = +1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - - 8.44380462e+03 * invT; - // species 45: nc7h16 - species[45] = +2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - - 3.42760081e+04 * invT; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - - 2.42260137e+04 * invT; - // species 40: nc3h7cho - species[40] = +1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - - 2.71032194e+04 * invT; - } else { - // species 28: c2h5cho - species[28] = +1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - - 2.74143135e+04 * invT; - // species 40: nc3h7cho - species[40] = +1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - - 3.15845348e+04 * invT; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - - 6.84394259e+02 * invT; - // species 36: pc4h9o2 - species[36] = +1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - - 1.08358103e+04 * invT; - } else { - // species 31: ch3o2 - species[31] = +5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - - 1.53574838e+03 * invT; - // species 36: pc4h9o2 - species[36] = +1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - - 1.60146054e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - } else { - // species 33: c2h3co - species[33] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -4146,17 +4170,17 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.49630281e+04 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - - 2.37391490e+04 * invT; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - + 2.44292287e+04 * invT; } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - - 3.05468277e+04 * invT; + // species 52: c7h14o1-3 + species[52] = +2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - + 3.41591419e+04 * invT; } // species with midpoint at T=1397 kelvin @@ -4172,103 +4196,56 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.63576092e+04 * invT; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - - 4.01065878e+04 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = -1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + + 1.17551314e+04 * invT; } else { - // species 39: nc4ket13 - species[39] = +1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - - 4.59588851e+04 * invT; + // species 23: c4h6 + species[23] = +1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + + 7.79039770e+03 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - - 9.50796505e+03 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + species[53] = -5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - + 2.67118295e+04 * invT; } else { - // species 41: c2h5coch2 - species[41] = +1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - - 1.41284951e+04 * invT; + // species 53: c7h14o2-4 + species[53] = +2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - + 3.64349664e+04 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = +9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - - 1.23062238e+04 * invT; - // species 50: c7h14ooh4-3 - species[50] = +8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - - 1.53640679e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; } else { - // species 42: nc3h7coch2 - species[42] = +1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - - 1.76968561e+04 * invT; - // species 50: c7h14ooh4-3 - species[50] = +2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - - 2.48636651e+04 * invT; + // species 21: c3h4-a + species[21] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + - 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - - 2.99841025e+04 * invT; - } else { - // species 43: nc4h9cho - species[43] = +1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + - 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - - 3.56826080e+04 * invT; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + - 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - - 1.14675541e+04 * invT; - } else { - // species 44: nc4h9co - species[44] = +1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + - 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - - 1.66537752e+04 * invT; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + - 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - - 2.44292287e+04 * invT; - } else { - // species 52: c7h14o1-3 - species[52] = +2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + - 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - - 3.41591419e+04 * invT; - } - - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = -5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + - 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - - 2.67118295e+04 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; } else { - // species 53: c7h14o2-4 - species[53] = +2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + - 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - - 3.64349664e+04 * invT; + // species 33: c2h3co + species[33] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; } } @@ -4334,27 +4311,6 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 4.98497500e+04 * invT; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 4: pc4h9 - species[4] = -4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + - 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + - 7.68945248e+03 * invT; - // species 8: c4h7o - species[8] = -1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + - 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + - 4.85090326e+03 * invT; - } else { - // species 4: pc4h9 - species[4] = +1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + - 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + - 3.17231942e+03 * invT; - // species 8: c4h7o - species[8] = +1.53137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + - 1.84893710e-10 * T3 - 8.52281628e-15 * T4 - - 7.29342884e+02 * invT; - } - // species with midpoint at T=1373 kelvin if (T < 1373) { // species 5: c2h5co @@ -4368,6 +4324,129 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 8.47292283e+03 * invT; } + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 9: c4h8ooh1-3 + species[9] = +1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + + 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - + 4.34315962e+03 * invT; + } else { + // species 9: c4h8ooh1-3 + species[9] = +1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + + 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - + 1.01859280e+04 * invT; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 7: c3h5o + species[7] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; + // species 12: nc3h7co + species[12] = +2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + + 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - + 8.58050888e+03 * invT; + } else { + // species 7: c3h5o + species[7] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; + // species 12: nc3h7co + species[12] = +1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + + 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - + 1.25523385e+04 * invT; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 14: c7h15-2 + species[14] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + // species 15: c7h15-3 + species[15] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + // species 16: c7h15-4 + species[16] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - + 2.35605303e+03 * invT; + } else { + // species 14: c7h15-2 + species[14] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + // species 15: c7h15-3 + species[15] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + // species 16: c7h15-4 + species[16] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - + 1.05873616e+04 * invT; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 19: c7h14ooh1-3 + species[19] = +1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + + 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - + 1.29868314e+04 * invT; + } else { + // species 19: c7h14ooh1-3 + species[19] = +2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + + 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - + 2.24977070e+04 * invT; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 32: nc7ket42 + species[32] = +2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + + 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - + 5.27586830e+04 * invT; + } else { + // species 32: nc7ket42 + species[32] = +2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + + 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - + 6.20252988e+04 * invT; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 30: nc7ket24 + species[30] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + // species 31: nc7ket35 + species[31] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - + 5.23839542e+04 * invT; + } else { + // species 30: nc7ket24 + species[30] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + // species 31: nc7ket35 + species[31] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - + 6.20142474e+04 * invT; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 29: nc7ket13 + species[29] = +2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + + 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - + 4.87965510e+04 * invT; + } else { + // species 29: nc7ket13 + species[29] = +2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + + 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - + 5.82345477e+04 * invT; + } + // species with midpoint at T=1389 kelvin if (T < 1389) { // species 6: c2h5o @@ -4429,40 +4508,6 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 2.48636651e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 7: c3h5o - species[7] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; - // species 12: nc3h7co - species[12] = +2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + - 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - - 8.58050888e+03 * invT; - } else { - // species 7: c3h5o - species[7] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; - // species 12: nc3h7co - species[12] = +1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + - 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - - 1.25523385e+04 * invT; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 9: c4h8ooh1-3 - species[9] = +1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + - 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - - 4.34315962e+03 * invT; - } else { - // species 9: c4h8ooh1-3 - species[9] = +1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + - 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - - 1.01859280e+04 * invT; - } - // species with midpoint at T=1390 kelvin if (T < 1390) { // species 13: c7h15-1 @@ -4508,41 +4553,12 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 4.52873003e+04 * invT; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 14: c7h15-2 - species[14] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - // species 15: c7h15-3 - species[15] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - // species 16: c7h15-4 - species[16] = -3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - - 2.35605303e+03 * invT; - } else { - // species 14: c7h15-2 - species[14] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - // species 15: c7h15-3 - species[15] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - // species 16: c7h15-4 - species[16] = +2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - - 1.05873616e+04 * invT; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 18: c7h14-3 - species[18] = -2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + - 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - - 1.15141029e+04 * invT; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 18: c7h14-3 + species[18] = -2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - + 1.15141029e+04 * invT; } else { // species 18: c7h14-3 species[18] = +2.06822750e+01 + 1.57694314e-02 * T - 3.58570717e-06 * T2 + @@ -4550,64 +4566,25 @@ speciesEnthalpy_qss(amrex::Real* species, const amrex::Real T) 1.96450604e+04 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 19: c7h14ooh1-3 - species[19] = +1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + - 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - - 1.29868314e+04 * invT; - } else { - // species 19: c7h14ooh1-3 - species[19] = +2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + - 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - - 2.24977070e+04 * invT; - } - - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 29: nc7ket13 - species[29] = +2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + - 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - - 4.87965510e+04 * invT; - } else { - // species 29: nc7ket13 - species[29] = +2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + - 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - - 5.82345477e+04 * invT; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 30: nc7ket24 - species[30] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; - // species 31: nc7ket35 - species[31] = +1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - - 5.23839542e+04 * invT; - } else { - // species 30: nc7ket24 - species[30] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; - // species 31: nc7ket35 - species[31] = +2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - - 6.20142474e+04 * invT; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 32: nc7ket42 - species[32] = +2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + - 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - - 5.27586830e+04 * invT; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 4: pc4h9 + species[4] = -4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + + 7.68945248e+03 * invT; + // species 8: c4h7o + species[8] = -1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + + 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + + 4.85090326e+03 * invT; } else { - // species 32: nc7ket42 - species[32] = +2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + - 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - - 6.20252988e+04 * invT; + // species 4: pc4h9 + species[4] = +1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + + 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + + 3.17231942e+03 * invT; + // species 8: c4h7o + species[8] = +1.53137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + + 1.84893710e-10 * T3 - 8.52281628e-15 * T4 - + 7.29342884e+02 * invT; } } @@ -4620,12 +4597,12 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 0: h + species[0] = +2.50104422e+00 * logT - 4.65341317e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { - // species 0: h - species[0] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.65341317e-01; // species 1: h2 species[1] = +3.29812400e+00 * logT + 8.24944200e-04 * T - 4.07150750e-07 * T2 - 3.15847800e-11 * T3 + @@ -4707,10 +4684,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - 6.11213750e-13 * T4 + 3.95037200e+00; } else { - // species 0: h - species[0] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 4.65341317e-01; // species 1: h2 species[1] = +2.99142300e+00 * logT + 7.00064400e-04 * T - 2.81691450e-08 * T2 - 3.07719267e-12 * T3 + @@ -4806,49 +4779,64 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.55120040e-16 * T4 + 7.10667307e+00; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +3.18310656e+00 * logT + 3.66767950e-03 * T - - 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + - 3.77849780e-14 * T4 + 8.39371099e+00; - // species 32: ch3o2h - species[32] = +3.23442817e+00 * logT + 1.90129767e-02 * T - - 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - - 1.02957555e-13 * T4 + 9.25623949e+00; - // species 47: c7h15o2-2 - species[47] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.29433435e+01; - // species 48: c7h15o2-3 - species[48] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.29433435e+01; - // species 49: c7h15o2-4 - species[49] = +3.55252917e-01 * logT + 9.42381007e-02 * T - - 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - - 1.03302776e-12 * T4 + 3.22538619e+01; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + species[28] = +2.16308444e+00 * logT + 2.95501264e-02 * T - + 7.62231260e-06 * T2 + 1.16501316e-09 * T3 - + 5.97241567e-14 * T4 + 1.61153348e+01; + // species 40: nc3h7cho + species[40] = +1.87415959e+00 * logT + 4.19240315e-02 * T - + 1.17574389e-05 * T2 + 2.08971224e-09 * T3 - + 1.52360977e-13 * T4 + 1.91568574e+01; } else { - // species 10: ho2 - species[10] = +4.10547423e+00 * logT + 2.38452835e-03 * T - - 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - - 1.79100027e-15 * T4 + 3.12515836e+00; - // species 32: ch3o2h - species[32] = +8.43117091e+00 * logT + 8.06817909e-03 * T - - 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - - 6.26730365e-15 * T4 - 1.91170629e+01; - // species 47: c7h15o2-2 - species[47] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.05407563e+02; - // species 48: c7h15o2-3 - species[48] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.05407563e+02; - // species 49: c7h15o2-4 - species[49] = +2.60535640e+01 * logT + 3.43831688e-02 * T - - 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - - 2.70130997e-14 * T4 - 1.06097045e+02; + // species 28: c2h5cho + species[28] = +1.02427695e+01 * logT + 1.39641989e-02 * T - + 2.38124000e-06 * T2 + 2.46035235e-10 * T3 - + 1.06939876e-14 * T4 - 2.85346843e+01; + // species 40: nc3h7cho + species[40] = +1.35988068e+01 * logT + 1.81652474e-02 * T - + 3.08922229e-06 * T2 + 3.18660069e-10 * T3 - + 1.38360739e-14 * T4 - 4.51790228e+01; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + species[43] = +1.59663472e+00 * logT + 5.43541416e-02 * T - + 1.60510326e-05 * T2 + 3.11924520e-09 * T3 - + 2.66722330e-13 * T4 + 2.21281498e+01; + } else { + // species 43: nc4h9cho + species[43] = +1.67965163e+01 * logT + 2.25684519e-02 * T - + 3.83815794e-06 * T2 + 3.95897897e-10 * T3 - + 1.71886389e-14 * T4 - 6.09063312e+01; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + species[44] = +2.43530238e+00 * logT + 4.93682376e-02 * T - + 1.44941541e-05 * T2 + 2.80954604e-09 * T3 - + 2.42071793e-13 * T4 + 1.92695879e+01; + } else { + // species 44: nc4h9co + species[44] = +1.61782939e+01 * logT + 2.07991920e-02 * T - + 3.55893946e-06 * T2 + 3.68533250e-10 * T3 - + 1.60424297e-14 * T4 - 5.58943579e+01; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + species[41] = +1.54013856e+00 * logT + 4.39486258e-02 * T - + 1.48501211e-05 * T2 + 3.51651043e-09 * T3 - + 3.96496922e-13 * T4 + 1.99706641e+01; + } else { + // species 41: c2h5coch2 + species[41] = +1.42098738e+01 * logT + 1.57866459e-02 * T - + 2.75264591e-06 * T2 + 2.88623513e-10 * T3 - + 1.26728332e-14 * T4 - 4.87132911e+01; } // species with midpoint at T=1384 kelvin @@ -4864,17 +4852,51 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.97254330e-15 * T4 - 1.30081250e+01; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +2.53983100e+00 * logT + 1.63343700e-02 * T - - 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + - 4.32282750e-13 * T4 + 9.93570200e+00; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + species[31] = +4.26146906e+00 * logT + 1.00873599e-02 * T - + 1.60753092e-06 * T2 + 6.98030890e-11 * T3 + + 1.04584776e-14 * T4 + 5.16330320e+00; + // species 36: pc4h9o2 + species[36] = +1.94363650e+00 * logT + 5.15513163e-02 * T - + 1.64142200e-05 * T2 + 3.76882867e-09 * T3 - + 4.25296515e-13 * T4 + 2.13503149e+01; } else { - // species 21: c3h4-a - species[21] = +9.77625600e+00 * logT + 5.30213800e-03 * T - - 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + - 1.27239525e-14 * T4 - 3.07706100e+01; + // species 31: ch3o2 + species[31] = +5.95787891e+00 * logT + 7.90728626e-03 * T - + 1.34123117e-06 * T2 + 1.37963779e-10 * T3 - + 5.97518325e-15 * T4 - 4.71963886e+00; + // species 36: pc4h9o2 + species[36] = +1.57845448e+01 * logT + 2.15210910e-02 * T - + 3.72454509e-06 * T2 + 3.88526903e-10 * T3 - + 1.69971402e-14 * T4 - 5.40388525e+01; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + species[39] = +2.74883461e+00 * logT + 5.86936745e-02 * T - + 2.24802947e-05 * T2 + 6.10667100e-09 * T3 - + 7.79413423e-13 * T4 + 1.88072090e+01; + } else { + // species 39: nc4ket13 + species[39] = +1.96430808e+01 * logT + 1.80940566e-02 * T - + 3.16531616e-06 * T2 + 3.32620133e-10 * T3 - + 1.46269114e-14 * T4 - 7.16905094e+01; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + species[35] = +2.22400728e+00 * logT + 7.04994620e-02 * T - + 2.83489413e-05 * T2 + 8.08759170e-09 * T3 - + 1.07428865e-12 * T4 + 2.38371533e+01; + } else { + // species 35: c4h8ooh1-3o2 + species[35] = +2.23244015e+01 * logT + 2.05474775e-02 * T - + 3.59538174e-06 * T2 + 3.77871787e-10 * T3 - + 1.66186096e-14 * T4 - 8.32666070e+01; } // species with midpoint at T=1388 kelvin @@ -4906,17 +4928,91 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.72127530e-14 * T4 - 1.31118243e+02; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = -1.43095121e+00 * logT + 4.78706062e-02 * T - - 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - - 8.92896267e-13 * T4 + 2.90825833e+01; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + species[42] = +9.58299271e-01 * logT + 5.68162532e-02 * T - + 1.99556391e-05 * T2 + 5.08905047e-09 * T3 - + 6.23052617e-13 * T4 + 2.34112884e+01; + // species 50: c7h14ooh4-3 + species[50] = +8.49786005e-01 * logT + 9.25107196e-02 * T - + 3.12679917e-05 * T2 + 7.26267967e-09 * T3 - + 7.81800995e-13 * T4 + 3.26102671e+01; } else { - // species 23: c4h6 - species[23] = +1.11633789e+01 * logT + 1.37163965e-02 * T - - 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - - 1.05871551e-14 * T4 - 3.69847949e+01; + // species 42: nc3h7coch2 + species[42] = +1.61502419e+01 * logT + 2.14093466e-02 * T - + 3.68029807e-06 * T2 + 3.82189387e-10 * T3 - + 1.66678180e-14 * T4 - 5.83864884e+01; + // species 50: c7h14ooh4-3 + species[50] = +2.74034778e+01 * logT + 3.27527893e-02 * T - + 5.64958850e-06 * T2 + 5.88148830e-10 * T3 - + 2.56967362e-14 * T4 - 1.10891460e+02; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + species[10] = +3.18310656e+00 * logT + 3.66767950e-03 * T - + 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + + 3.77849780e-14 * T4 + 8.39371099e+00; + // species 32: ch3o2h + species[32] = +3.23442817e+00 * logT + 1.90129767e-02 * T - + 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - + 1.02957555e-13 * T4 + 9.25623949e+00; + // species 47: c7h15o2-2 + species[47] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.29433435e+01; + // species 48: c7h15o2-3 + species[48] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.29433435e+01; + // species 49: c7h15o2-4 + species[49] = +3.55252917e-01 * logT + 9.42381007e-02 * T - + 3.33477553e-05 * T2 + 8.49318610e-09 * T3 - + 1.03302776e-12 * T4 + 3.22538619e+01; + } else { + // species 10: ho2 + species[10] = +4.10547423e+00 * logT + 2.38452835e-03 * T - + 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - + 1.79100027e-15 * T4 + 3.12515836e+00; + // species 32: ch3o2h + species[32] = +8.43117091e+00 * logT + 8.06817909e-03 * T - + 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - + 6.26730365e-15 * T4 - 1.91170629e+01; + // species 47: c7h15o2-2 + species[47] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.05407563e+02; + // species 48: c7h15o2-3 + species[48] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.05407563e+02; + // species 49: c7h15o2-4 + species[49] = +2.60535640e+01 * logT + 3.43831688e-02 * T - + 5.93566235e-06 * T2 + 6.18167470e-10 * T3 - + 2.70130997e-14 * T4 - 1.06097045e+02; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + species[27] = +1.80339187e+00 * logT + 3.01407085e-02 * T - + 9.67527760e-06 * T2 + 2.12733011e-09 * T3 - + 2.16525795e-13 * T4 + 1.78046408e+01; + // species 45: nc7h16 + species[45] = -1.26836187e+00 * logT + 8.54355820e-02 * T - + 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - + 5.05987313e-13 * T4 + 3.53732912e+01; + } else { + // species 27: ch3coch2 + species[27] = +1.02303975e+01 * logT + 1.16494161e-02 * T - + 2.00502768e-06 * T2 + 2.08401749e-10 * T3 - + 9.09460905e-15 * T4 - 2.79197220e+01; + // species 45: nc7h16 + species[45] = +2.22148969e+01 * logT + 3.47675750e-02 * T - + 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - + 2.65325665e-14 * T4 - 9.23040196e+01; } // species with midpoint at T=1392 kelvin @@ -4956,82 +5052,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.71096285e-14 * T4 - 5.23683936e+01; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +1.80339187e+00 * logT + 3.01407085e-02 * T - - 9.67527760e-06 * T2 + 2.12733011e-09 * T3 - - 2.16525795e-13 * T4 + 1.78046408e+01; - // species 45: nc7h16 - species[45] = -1.26836187e+00 * logT + 8.54355820e-02 * T - - 2.62673393e-05 * T2 + 5.43152403e-09 * T3 - - 5.05987313e-13 * T4 + 3.53732912e+01; - } else { - // species 27: ch3coch2 - species[27] = +1.02303975e+01 * logT + 1.16494161e-02 * T - - 2.00502768e-06 * T2 + 2.08401749e-10 * T3 - - 9.09460905e-15 * T4 - 2.79197220e+01; - // species 45: nc7h16 - species[45] = +2.22148969e+01 * logT + 3.47675750e-02 * T - - 5.92035645e-06 * T2 + 6.10994927e-10 * T3 - - 2.65325665e-14 * T4 - 9.23040196e+01; - } - - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +2.16308444e+00 * logT + 2.95501264e-02 * T - - 7.62231260e-06 * T2 + 1.16501316e-09 * T3 - - 5.97241567e-14 * T4 + 1.61153348e+01; - // species 40: nc3h7cho - species[40] = +1.87415959e+00 * logT + 4.19240315e-02 * T - - 1.17574389e-05 * T2 + 2.08971224e-09 * T3 - - 1.52360977e-13 * T4 + 1.91568574e+01; - } else { - // species 28: c2h5cho - species[28] = +1.02427695e+01 * logT + 1.39641989e-02 * T - - 2.38124000e-06 * T2 + 2.46035235e-10 * T3 - - 1.06939876e-14 * T4 - 2.85346843e+01; - // species 40: nc3h7cho - species[40] = +1.35988068e+01 * logT + 1.81652474e-02 * T - - 3.08922229e-06 * T2 + 3.18660069e-10 * T3 - - 1.38360739e-14 * T4 - 4.51790228e+01; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +4.26146906e+00 * logT + 1.00873599e-02 * T - - 1.60753092e-06 * T2 + 6.98030890e-11 * T3 + - 1.04584776e-14 * T4 + 5.16330320e+00; - // species 36: pc4h9o2 - species[36] = +1.94363650e+00 * logT + 5.15513163e-02 * T - - 1.64142200e-05 * T2 + 3.76882867e-09 * T3 - - 4.25296515e-13 * T4 + 2.13503149e+01; - } else { - // species 31: ch3o2 - species[31] = +5.95787891e+00 * logT + 7.90728626e-03 * T - - 1.34123117e-06 * T2 + 1.37963779e-10 * T3 - - 5.97518325e-15 * T4 - 4.71963886e+00; - // species 36: pc4h9o2 - species[36] = +1.57845448e+01 * logT + 2.15210910e-02 * T - - 3.72454509e-06 * T2 + 3.88526903e-10 * T3 - - 1.69971402e-14 * T4 - 5.40388525e+01; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +1.36242013e+00 * logT + 3.15273972e-02 * T - - 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - - 7.19928825e-13 * T4 + 1.72626546e+01; - } else { - // species 33: c2h3co - species[33] = +9.37467676e+00 * logT + 7.91296900e-03 * T - - 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - - 5.92447452e-15 * T4 - 2.40892696e+01; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -5045,17 +5065,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.53968227e-15 * T4 - 3.07235061e+01; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +2.22400728e+00 * logT + 7.04994620e-02 * T - - 2.83489413e-05 * T2 + 8.08759170e-09 * T3 - - 1.07428865e-12 * T4 + 2.38371533e+01; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + species[52] = -5.50036450e+00 * logT + 1.00155088e-01 * T - + 3.64967928e-05 * T2 + 9.31147567e-09 * T3 - + 1.10561424e-12 * T4 + 5.64768482e+01; } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.23244015e+01 * logT + 2.05474775e-02 * T - - 3.59538174e-06 * T2 + 3.77871787e-10 * T3 - - 1.66186096e-14 * T4 - 8.32666070e+01; + // species 52: c7h14o1-3 + species[52] = +2.26918916e+01 * logT + 3.32510472e-02 * T - + 5.72288825e-06 * T2 + 5.94851783e-10 * T3 - + 2.59602780e-14 * T4 - 9.46346563e+01; } // species with midpoint at T=1397 kelvin @@ -5071,103 +5091,56 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 8.59795075e-15 * T4 - 2.25809450e+01; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +2.74883461e+00 * logT + 5.86936745e-02 * T - - 2.24802947e-05 * T2 + 6.10667100e-09 * T3 - - 7.79413423e-13 * T4 + 1.88072090e+01; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + species[23] = -1.43095121e+00 * logT + 4.78706062e-02 * T - + 2.07723400e-05 * T2 + 6.38498507e-09 * T3 - + 8.92896267e-13 * T4 + 2.90825833e+01; } else { - // species 39: nc4ket13 - species[39] = +1.96430808e+01 * logT + 1.80940566e-02 * T - - 3.16531616e-06 * T2 + 3.32620133e-10 * T3 - - 1.46269114e-14 * T4 - 7.16905094e+01; + // species 23: c4h6 + species[23] = +1.11633789e+01 * logT + 1.37163965e-02 * T - + 2.34857892e-06 * T2 + 2.43231279e-10 * T3 - + 1.05871551e-14 * T4 - 3.69847949e+01; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +1.54013856e+00 * logT + 4.39486258e-02 * T - - 1.48501211e-05 * T2 + 3.51651043e-09 * T3 - - 3.96496922e-13 * T4 + 1.99706641e+01; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + species[53] = -5.39477206e+00 * logT + 1.01846577e-01 * T - + 3.80023118e-05 * T2 + 9.88460067e-09 * T3 - + 1.18713592e-12 * T4 + 5.51731319e+01; } else { - // species 41: c2h5coch2 - species[41] = +1.42098738e+01 * logT + 1.57866459e-02 * T - - 2.75264591e-06 * T2 + 2.88623513e-10 * T3 - - 1.26728332e-14 * T4 - 4.87132911e+01; + // species 53: c7h14o2-4 + species[53] = +2.32692731e+01 * logT + 3.25585391e-02 * T - + 5.58124530e-06 * T2 + 5.78578860e-10 * T3 - + 2.52033037e-14 * T4 - 9.79457278e+01; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = +9.58299271e-01 * logT + 5.68162532e-02 * T - - 1.99556391e-05 * T2 + 5.08905047e-09 * T3 - - 6.23052617e-13 * T4 + 2.34112884e+01; - // species 50: c7h14ooh4-3 - species[50] = +8.49786005e-01 * logT + 9.25107196e-02 * T - - 3.12679917e-05 * T2 + 7.26267967e-09 * T3 - - 7.81800995e-13 * T4 + 3.26102671e+01; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + species[21] = +2.53983100e+00 * logT + 1.63343700e-02 * T - + 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + + 4.32282750e-13 * T4 + 9.93570200e+00; } else { - // species 42: nc3h7coch2 - species[42] = +1.61502419e+01 * logT + 2.14093466e-02 * T - - 3.68029807e-06 * T2 + 3.82189387e-10 * T3 - - 1.66678180e-14 * T4 - 5.83864884e+01; - // species 50: c7h14ooh4-3 - species[50] = +2.74034778e+01 * logT + 3.27527893e-02 * T - - 5.64958850e-06 * T2 + 5.88148830e-10 * T3 - - 2.56967362e-14 * T4 - 1.10891460e+02; + // species 21: c3h4-a + species[21] = +9.77625600e+00 * logT + 5.30213800e-03 * T - + 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + + 1.27239525e-14 * T4 - 3.07706100e+01; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +1.59663472e+00 * logT + 5.43541416e-02 * T - - 1.60510326e-05 * T2 + 3.11924520e-09 * T3 - - 2.66722330e-13 * T4 + 2.21281498e+01; - } else { - // species 43: nc4h9cho - species[43] = +1.67965163e+01 * logT + 2.25684519e-02 * T - - 3.83815794e-06 * T2 + 3.95897897e-10 * T3 - - 1.71886389e-14 * T4 - 6.09063312e+01; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +2.43530238e+00 * logT + 4.93682376e-02 * T - - 1.44941541e-05 * T2 + 2.80954604e-09 * T3 - - 2.42071793e-13 * T4 + 1.92695879e+01; - } else { - // species 44: nc4h9co - species[44] = +1.61782939e+01 * logT + 2.07991920e-02 * T - - 3.55893946e-06 * T2 + 3.68533250e-10 * T3 - - 1.60424297e-14 * T4 - 5.58943579e+01; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = -5.50036450e+00 * logT + 1.00155088e-01 * T - - 3.64967928e-05 * T2 + 9.31147567e-09 * T3 - - 1.10561424e-12 * T4 + 5.64768482e+01; - } else { - // species 52: c7h14o1-3 - species[52] = +2.26918916e+01 * logT + 3.32510472e-02 * T - - 5.72288825e-06 * T2 + 5.94851783e-10 * T3 - - 2.59602780e-14 * T4 - 9.46346563e+01; - } - - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = -5.39477206e+00 * logT + 1.01846577e-01 * T - - 3.80023118e-05 * T2 + 9.88460067e-09 * T3 - - 1.18713592e-12 * T4 + 5.51731319e+01; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + species[33] = +1.36242013e+00 * logT + 3.15273972e-02 * T - + 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - + 7.19928825e-13 * T4 + 1.72626546e+01; } else { - // species 53: c7h14o2-4 - species[53] = +2.32692731e+01 * logT + 3.25585391e-02 * T - - 5.58124530e-06 * T2 + 5.78578860e-10 * T3 - - 2.52033037e-14 * T4 - 9.79457278e+01; + // species 33: c2h3co + species[33] = +9.37467676e+00 * logT + 7.91296900e-03 * T - + 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - + 5.92447452e-15 * T4 - 2.40892696e+01; } } @@ -5177,13 +5150,13 @@ 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 across T + // species 0: h + species[0] = 0.0; // 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; @@ -5245,9 +5218,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; @@ -5321,39 +5291,54 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 7.28192064e-15 * T3; } - // 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; + // 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 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; + // 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; + } + + // 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 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 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; } // species with midpoint at T=1384 kelvin @@ -5367,15 +5352,43 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.59560693e-13 * T3; } - // 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; + // 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 21: c3h4-a - species[21] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; + // 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; + } + + // 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; + } + + // 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; } // species with midpoint at T=1388 kelvin @@ -5401,15 +5414,73 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.35404048e-13 * T3; } - // 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; + // 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 23: c4h6 - species[23] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - - 1.69394481e-13 * T3; + // 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; + } + + // 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; + } + + // 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; } // species with midpoint at T=1392 kelvin @@ -5441,68 +5512,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.73754056e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho @@ -5514,15 +5523,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.20634916e-13 * T3; } - // 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; + // 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 35: c4h8ooh1-3o2 - species[35] = +2.05474775e-02 - 1.43815270e-05 * T + 3.40084608e-09 * T2 - - 2.65897753e-13 * T3; + // species 52: c7h14o1-3 + species[52] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - + 4.15364448e-13 * T3; } // species with midpoint at T=1397 kelvin @@ -5536,76 +5545,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.37567212e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; - } - - // 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 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 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; + // 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 52: c7h14o1-3 - species[52] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - - 4.15364448e-13 * T3; + // species 23: c4h6 + species[23] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - + 1.69394481e-13 * T3; } // species with midpoint at T=1399 kelvin @@ -5618,6 +5566,28 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) species[53] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - 4.03252860e-13 * T3; } + + // 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; + } + + // 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; + } } // Returns the mean specific heat at CP (Eq. 33) @@ -5647,13 +5617,12 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + result += y[0] * (+2.50104422e+00) * 0.9920634920634921; + // 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 1: h2 result += y[1] * (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - @@ -5755,11 +5724,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 0.9920634920634921; // species 1: h2 result += y[1] * (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - @@ -5877,64 +5841,79 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0587993179279120; } - // 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 with midpoint at T=1384 kelvin - if (T < 1384) { - // species 13: c2h6 + // 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; + } 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 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; + } 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 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; + } 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 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) * @@ -5947,19 +5926,59 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0332557366145660; } - // 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 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 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; } 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 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 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 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; + } 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 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; + } 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 with midpoint at T=1388 kelvin @@ -5997,19 +6016,109 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0061277138112542; } - // 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 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 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; } 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 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 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 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 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 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 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 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; + } 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 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 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 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 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 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 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; + } 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 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 with midpoint at T=1392 kelvin @@ -6057,103 +6166,13 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0142582162971412; } - // 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 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; - } 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 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 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 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; - } 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 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 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 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; - } 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 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 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; - } 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 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 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; } else { // species 34: c2h3cho result += y[34] * @@ -6162,19 +6181,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0178367579908676; } - // 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 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; } 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 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 with midpoint at T=1397 kelvin @@ -6192,104 +6211,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0243468945535997; } - // 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; - } 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 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; - } 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 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 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; - } 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 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 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; - } 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 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; - } 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 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 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; } 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 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 with midpoint at T=1399 kelvin @@ -6307,6 +6241,36 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0087574876519424; } + // 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; + } 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 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; + } 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; + } + cpbs = result * 8.31446261815324e+07; } @@ -6336,13 +6300,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 0: h + result += y[0] * (+1.50104422e+00) * 0.9920634920634921; + // 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) * - 0.9920634920634921; // species 1: h2 result += y[1] * (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - @@ -6444,11 +6407,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 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 - @@ -6566,59 +6524,74 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - 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] * - (+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] * - (-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] * - (-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] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + 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] * + (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * + 0.0138682790852483; } else { - // species 10: ho2 - 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] * - (+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] * - (+2.50535640e+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] * - (+2.50535640e+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] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + // species 28: c2h5cho + 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] * + (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * + 0.0138682790852483; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + 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] * + (+1.57965163e+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] * + (+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] * + (+1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * + 0.0117472922491366; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + 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] * + (+1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * + 0.0140648954275025; } // species with midpoint at T=1384 kelvin @@ -6636,19 +6609,59 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0332557366145660; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - result += y[21] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + 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] * + (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * + 0.0112215813452432; } else { - // species 21: c3h4-a - 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 31: ch3o2 + 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] * + (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * + 0.0112215813452432; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + 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] * + (+1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * + 0.0096056865664473; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + 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] * + (+2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * + 0.0082568201334302; } // species with midpoint at T=1388 kelvin @@ -6686,19 +6699,109 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0061277138112542; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - result += y[23] * - (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * - 0.0184870221104784; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + 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] * + (-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] * + (+1.51502419e+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] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + 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] * + (+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] * + (-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] * + (-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] * + (-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] * + (+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] * + (+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] * + (+2.50535640e+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] * + (+2.50535640e+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] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + 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] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; } else { - // species 23: c4h6 - 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 27: ch3coch2 + 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] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; } // species with midpoint at T=1392 kelvin @@ -6746,96 +6849,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0142582162971412; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - 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] * - (-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] * - (+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] * - (+2.12148969e+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] * - (+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] * - (+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] * - (+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] * - (+1.25988068e+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] * - (+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] * - (+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] * - (+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] * - (+1.47845448e+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] * - (+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] * - (+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 @@ -6851,19 +6864,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0178367579908676; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - result += y[35] * - (+1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * - 0.0082568201334302; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + 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 35: c4h8ooh1-3o2 - 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 52: c7h14o1-3 + 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=1397 kelvin @@ -6881,119 +6894,64 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0243468945535997; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - 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] * - (+1.86430808e+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] * - (+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] * - (+1.32098738e+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] * - (-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] * - (-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] * - (+1.51502419e+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] * - (+2.64034778e+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] * - (+5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * - 0.0116098172614763; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + 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 43: nc4h9cho - 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 23: c4h6 + 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=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - result += y[44] * - (+1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * - 0.0117472922491366; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + 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 44: nc4h9co - 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 53: c7h14o2-4 + result += y[53] * + (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * + 0.0087574876519424; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - result += y[52] * - (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * - 0.0087574876519424; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + 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 52: c7h14o1-3 - 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 21: c3h4-a + 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=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - result += y[53] * - (-6.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + - 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * - 0.0087574876519424; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + 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 53: c7h14o2-4 - result += y[53] * - (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + - 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * - 0.0087574876519424; + // species 33: c2h3co + result += y[33] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; } cvbs = result * 8.31446261815324e+07; @@ -7026,14 +6984,13 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + result += + y[0] * (+2.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // 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; // species 1: h2 result += y[1] * @@ -7155,12 +7112,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 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; // species 1: h2 result += y[1] * @@ -7250,293 +7201,54 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // 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; - // 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; - // 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; - // 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; - // 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; - } - - // 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; - } 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; - } - - // 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; - // 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; - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - // 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; - // 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; - } - - // 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; - } 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; - } - - // 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; - } 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; - } - - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - } - - // 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; - } 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; - } - - // 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; - // 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; - // 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; - // species 30: c5h10-1 + 0.0237885672145967; + // species 19: hcco 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; - } else { - // species 25: c4h7 + 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; + // species 20: ch3cho 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; - // species 26: c4h8-1 + 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; + // species 24: nc3h7 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; - // species 29: c5h9 + 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; + // species 38: c3h3 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; - // species 30: c5h10-1 + 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; + // species 54: n2 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; + 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; } - // 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; - // species 45: nc7h16 + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: oh 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; + 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; } 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; - // species 45: nc7h16 + // species 4: oh 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; + 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; } // species with midpoint at T=1378 kelvin @@ -7568,6 +7280,74 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0138682790852483; } + // 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + } 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; + } + // species with midpoint at T=1385 kelvin if (T < 1385) { // species 31: ch3o2 @@ -7597,38 +7377,21 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 34: c2h3cho + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 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; + 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; } else { - // species 34: c2h3cho + // species 39: nc4ket13 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; + 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; } // species with midpoint at T=1387 kelvin @@ -7648,55 +7411,45 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0082568201334302; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 37: c3h5-a + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 22: c3h6 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; - } else { - // species 37: c3h5-a + 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; + // species 46: c7h15o2-1 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 - if (T < 1386) { - // species 39: nc4ket13 + 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; + // species 51: c7h14ooh1-3o2 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; + 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; } 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; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 + // species 22: c3h6 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; - } else { - // species 41: c2h5coch2 + 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; + // species 46: c7h15o2-1 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; + 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; + // 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; } // species with midpoint at T=1389 kelvin @@ -7728,38 +7481,168 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0076222417012843; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 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; + 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; + // 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; + // 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; + // 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; + // 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; } else { - // species 43: nc4h9cho + // species 10: ho2 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; + 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; + // 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; + // 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; + // 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; + // 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; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 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; + 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; + // 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; } else { - // species 44: nc4h9co + // species 27: ch3coch2 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; + 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; + // 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; + } + + // 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; + // 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; + // 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; + // 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; + } 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; + // 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; + // 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; + // 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; + } + + // 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; + } 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; } // species with midpoint at T=1395 kelvin @@ -7779,6 +7662,40 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0087574876519424; } + // 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; + } 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=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; + } 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; + } + // species with midpoint at T=1399 kelvin if (T < 1399) { // species 53: c7h14o2-4 @@ -7788,12 +7705,46 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * 0.0087574876519424; } else { - // species 53: c7h14o2-4 + // 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; + } + + // 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; + } 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; + } + + // 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; + } else { + // species 33: c2h3co 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; + 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -7828,14 +7779,13 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 0: h + result += + y[0] * (+1.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // 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] * @@ -7957,12 +7907,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * @@ -8051,294 +7995,55 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 19: hcco 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 + 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[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 + 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[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 + 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[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; + 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=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 + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: oh 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; + 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 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 + // species 4: oh 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; + 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=1378 kelvin @@ -8370,6 +8075,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0138682790852483; } + // 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=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=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=1385 kelvin if (T < 1385) { // species 31: ch3o2 @@ -8399,38 +8172,21 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 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; + 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 34: c2h3cho + // species 39: nc4ket13 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; + 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=1387 kelvin @@ -8450,55 +8206,45 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0082568201334302; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 37: c3h5-a + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 22: c3h6 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 + 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[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 + 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[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; + 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 39: nc4ket13 + // species 22: c3h6 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 + 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[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 + 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[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; + 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=1389 kelvin @@ -8530,38 +8276,168 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0076222417012843; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 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; + 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 43: nc4h9cho + // species 10: ho2 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; + 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=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 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; + 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 44: nc4h9co + // species 27: ch3coch2 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; + 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=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=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=1395 kelvin @@ -8581,6 +8457,40 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0087574876519424; } + // 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=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=1399 kelvin if (T < 1399) { // species 53: c7h14o2-4 @@ -8598,6 +8508,40 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0087574876519424; } + // 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=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; + } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/isooctane_lu/mechanism.H b/Support/Mechanism/Models/isooctane_lu/mechanism.H index e7e699c96..50219bf24 100644 --- a/Support/Mechanism/Models/isooctane_lu/mechanism.H +++ b/Support/Mechanism/Models/isooctane_lu/mechanism.H @@ -1130,10 +1130,9 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1218,71 +1217,115 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -3.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + + 5.09554570e-09 * T3 - 7.28789092e-13 * T4; } else { - // species 4: OH - species[4] = +1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4; + // species 87: CH3CHCHO + species[87] = +7.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + + 1.53249728e-09 * T3 - 9.86441542e-14 * T4; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +2.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - - 1.04599967e-10 * T3 + 2.41965693e-14 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = +7.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - + 2.72457713e-08 * T3 + 6.06440266e-12 * T4; } else { - // species 8: CO - species[8] = +2.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + - 4.41403098e-11 * T3 - 2.12862228e-15 * T4; + // species 39: C2H5CO + species[39] = +9.01474180e+00 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + + 1.15290667e-09 * T3 - 7.21263458e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +1.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + - 2.54637024e-09 * T3 - 4.12030443e-13 * T4; - // species 49: C3H5O - species[49] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = +2.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - + 2.23072602e-09 * T3 + 6.43310820e-13 * T4; } else { - // species 9: CO2 - species[9] = +4.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + - 1.17004374e-10 * T3 - 6.91729215e-15 * T4; - // species 49: C3H5O - species[49] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 18: CH3O2 + species[18] = +5.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + + 4.35360631e-10 * T3 - 2.54984762e-14 * T4; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +2.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - - 5.12019281e-09 * T3 + 1.27133795e-12 * T4; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = +1.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + + 1.00387451e-09 * T3 + 1.71612429e-13 * T4; } else { - // species 10: CH2O - species[10] = +3.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + - 2.76025879e-10 * T3 - 1.60998042e-14 * T4; + // species 17: CH3O2H + species[17] = +7.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + + 4.53369754e-10 * T3 - 2.66980707e-14 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +2.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - - 2.39478268e-09 * T3 + 5.06894554e-13 * T4; - // species 14: OCHO - species[14] = +3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = +2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4; } else { - // species 11: HCO - species[11] = +2.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + - 1.97328644e-10 * T3 - 1.16538616e-14 * T4; - // species 14: OCHO - species[14] = +5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4; + // species 13: O2CHO + species[13] = +6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + species[29] = +1.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - + 7.71684278e-10 * T3 + 4.83836380e-13 * T4; + // species 53: C3KET21 + species[53] = +3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + } else { + // species 29: CH3CO + species[29] = +5.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + + 4.05334994e-10 * T3 - 2.35876164e-14 * T4; + // species 53: C3KET21 + species[53] = +1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + } + + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +2.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - + 4.90273974e-09 * T3 + 1.64014891e-12 * T4; + // species 78: CH2CCH2OH + species[78] = +1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + + 1.71775334e-09 * T3 + 1.42177454e-13 * T4; + } else { + // species 57: TC4H9 + species[57] = +9.58550830e+00 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + + 1.14296173e-09 * T3 - 6.65898835e-14 * T4; + // species 78: CH2CCH2OH + species[78] = +8.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + + 5.75209277e-10 * T3 - 3.29229125e-14 * T4; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +6.34175890e-01 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - + 3.24354603e-09 * T3 + 1.23539044e-12 * T4; + } else { + // species 40: IC3H7 + species[40] = +7.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + + 8.47207689e-10 * T3 - 4.92178752e-14 * T4; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = +7.70600350e-01 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + + 2.34364561e-10 * T3 + 3.35543891e-13 * T4; + } else { + // species 28: CH3CHO + species[28] = +5.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + + 5.16025901e-10 * T3 - 2.99725903e-14 * T4; } // species with midpoint at T=1378 kelvin @@ -1302,76 +1345,193 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.36944491e-09 * T3 - 7.96929021e-14 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = +1.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + + 2.54637024e-09 * T3 - 4.12030443e-13 * T4; + // species 49: C3H5O + species[49] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; } else { - // species 13: O2CHO - species[13] = +6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4; + // species 9: CO2 + species[9] = +4.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + + 1.17004374e-10 * T3 - 6.91729215e-15 * T4; + // species 49: C3H5O + species[49] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +2.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + - 3.82781054e-09 * T3 - 7.22887951e-13 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = -1.50840014e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + + 2.04499211e-10 * T3 + 8.24254437e-13 * T4; } else { - // species 15: CH2OH - species[15] = +4.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + - 2.84441938e-10 * T3 - 1.62299798e-14 * T4; + // species 55: SC4H9 + species[55] = +1.06934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + + 1.02631895e-09 * T3 - 5.92826294e-14 * T4; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +1.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - - 3.41046916e-09 * T3 + 9.94691038e-13 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + species[35] = +2.45274080e-01 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + + 2.16453512e-09 * T3 + 1.27637295e-13 * T4; + // species 44: C3H5-T + species[44] = +1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + 4.76906187e-10 * T3 + 2.70398536e-13 * T4; } else { - // species 16: CH3O - species[16] = +3.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + - 3.61994570e-10 * T3 - 2.09253541e-14 * T4; + // species 35: CH3COCH3 + species[35] = +8.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + + 7.72794591e-10 * T3 - 4.48367165e-14 * T4; + // species 44: C3H5-T + species[44] = +6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + 6.18947395e-10 * T3 - 3.58215018e-14 * T4; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +1.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + - 1.00387451e-09 * T3 + 1.71612429e-13 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = -9.52137680e-01 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + + 2.48666238e-09 * T3 - 1.78343944e-13 * T4; } else { - // species 17: CH3O2H - species[17] = +7.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + - 4.53369754e-10 * T3 - 2.66980707e-14 * T4; + // species 23: C2H6 + species[23] = +5.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + + 6.97762095e-10 * T3 - 4.05606353e-14 * T4; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +2.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - - 2.23072602e-09 * T3 + 6.43310820e-13 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = +6.90998990e-01 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + + 7.00961522e-09 * T3 - 7.23262828e-13 * T4; + // species 92: YC7H15 + species[92] = +3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + 5.82888256e-09 * T3 + 3.54427314e-14 * T4; } else { - // species 18: CH3O2 - species[18] = +5.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + - 4.35360631e-10 * T3 - 2.54984762e-14 * T4; + // species 70: IC4H7OH + species[70] = +1.25043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + + 9.18717641e-10 * T3 - 5.28435302e-14 * T4; + // species 92: YC7H15 + species[92] = +1.94581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + + 1.84129611e-09 * T3 - 1.07133806e-13 * T4; } - // species with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - species[19] = +2.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - - 1.46871253e-08 * T3 + 3.43791152e-12 * T4; - // species 86: CC5H9O-B - species[86] = +2.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - - 1.04919571e-08 * T3 + 3.89181602e-12 * T4; - } else { - // species 19: CH4 - species[19] = +3.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + - 4.19577604e-10 * T3 - 2.47508050e-14 * T4; - // species 86: CC5H9O-B - species[86] = +2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + - 1.04533712e-09 * T3 - 6.21435998e-14 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = +1.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + + 2.10796041e-08 * T3 - 3.59960373e-12 * T4; + // species 81: BC5H10 + species[81] = +2.02741470e-01 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + + 5.73514355e-09 * T3 - 3.91266685e-13 * T4; + } else { + // species 68: IC4H8OOH-IO2 + species[68] = +2.08969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + + 1.15926594e-09 * T3 - 6.80225413e-14 * T4; + // species 81: BC5H10 + species[81] = +1.29945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + + 1.21260230e-09 * T3 - 7.02518457e-14 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + species[51] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4; + // species 56: IC4H9 + species[56] = -1.22145784e+00 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + + 9.60200646e-09 * T3 - 1.39021034e-12 * T4; + // species 65: IC4H7O + species[65] = +7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + 7.06502958e-09 * T3 - 7.51570589e-13 * T4; + // species 77: TC3H6O2CHO + species[77] = +1.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + + 1.38308104e-08 * T3 - 2.04190147e-12 * T4; + } else { + // species 51: C3H6OOH2-1O2 + species[51] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4; + // species 56: IC4H9 + species[56] = +1.11276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + + 1.07141528e-09 * T3 - 6.24184609e-14 * T4; + // species 65: IC4H7O + species[65] = +1.23457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + + 8.38199374e-10 * T3 - 4.83608280e-14 * T4; + // species 77: TC3H6O2CHO + species[77] = +1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + + 9.31518085e-10 * T3 - 5.46345187e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +3.27302170e-01 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - + 3.01143466e-10 * T3 + 4.38617775e-13 * T4; + // species 33: C2H5O2 + species[33] = +1.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + + 6.08749295e-09 * T3 - 9.57302040e-13 * T4; + // species 61: IC4H9O2 + species[61] = +2.14342930e-01 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + + 1.34131042e-08 * T3 - 2.11741793e-12 * T4; + // species 69: IC4KETII + species[69] = +1.55016140e-01 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + + 1.70514654e-08 * T3 - 2.65948602e-12 * T4; + } else { + // species 24: C2H5 + species[24] = +4.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + + 5.32499257e-10 * T3 - 3.06512651e-14 * T4; + // species 33: C2H5O2 + species[33] = +7.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + + 5.83210754e-10 * T3 - 3.31006724e-14 * T4; + // species 61: IC4H9O2 + species[61] = +1.49741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + + 1.15624411e-09 * T3 - 6.74408046e-14 * T4; + // species 69: IC4KETII + species[69] = +1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + + 1.00801571e-09 * T3 - 5.91440350e-14 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = +2.23372510e-01 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + + 6.96777735e-09 * T3 - 8.99160299e-13 * T4; + // species 41: C3H6 + species[41] = -6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4; + // species 52: IC3H7O2 + species[52] = +4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + 1.29687136e-08 * T3 - 2.23370569e-12 * T4; + // species 58: IC4H8 + species[58] = -6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + 5.87267077e-09 * T3 - 6.14435479e-13 * T4; + // species 60: TC4H9O2 + species[60] = +8.74258300e-02 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + + 1.76892535e-08 * T3 - 3.06769606e-12 * T4; + // species 62: IC4H8O2H-I + species[62] = -5.21520700e-03 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + + 1.61370574e-08 * T3 - 2.55904902e-12 * T4; + } else { + // species 36: CH3COCH2 + species[36] = +9.88924770e+00 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + + 6.02834048e-10 * T3 - 3.51533449e-14 * T4; + // species 41: C3H6 + species[41] = +7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4; + // species 52: IC3H7O2 + species[52] = +1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + 8.87336340e-10 * T3 - 5.17361535e-14 * T4; + // species 58: IC4H8 + species[58] = +1.02258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + + 9.61444458e-10 * T3 - 5.57088057e-14 * T4; + // species 60: TC4H9O2 + species[60] = +1.57061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + + 1.12282473e-09 * T3 - 6.54941386e-14 * T4; + // species 62: IC4H8O2H-I + species[62] = +1.70246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + + 1.06040129e-09 * T3 - 6.20506445e-14 * T4; } // species with midpoint at T=1389 kelvin @@ -1427,136 +1587,133 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.02116922e-09 * T3 - 1.17905143e-13 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = -9.52137680e-01 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + - 2.48666238e-09 * T3 - 1.78343944e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + 4.74345565e-09 * T3 - 6.24666084e-13 * T4; + // species 64: TC4H9O2H + species[64] = -8.85494068e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + + 2.10256365e-08 * T3 - 3.56467024e-12 * T4; + // species 71: IC4H6OH + species[71] = -1.36628773e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + + 1.33031052e-08 * T3 - 2.13914975e-12 * T4; + // species 84: CC5H9-B + species[84] = -2.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + + 1.08403555e-08 * T3 - 1.41074687e-12 * T4; + // species 98: YC7H15O2 + species[98] = -1.17619423e+00 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + + 2.80486966e-08 * T3 - 4.66877903e-12 * T4; + // species 110: CC8H17 + species[110] = -1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + 1.37640528e-08 * T3 - 1.27788396e-12 * T4; + // species 121: AC8H16OOH-B + species[121] = -3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4; + // species 127: DC8H16OOH-B + species[127] = -3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -1.66047923e+00 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + + 2.10237414e-08 * T3 - 3.18960231e-12 * T4; } else { - // species 23: C2H6 - species[23] = +5.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + - 6.97762095e-10 * T3 - 4.05606353e-14 * T4; + // species 43: C3H5-S + species[43] = +6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + 5.93982677e-10 * T3 - 3.43567175e-14 * T4; + // species 64: TC4H9O2H + species[64] = +1.81617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + + 1.14180989e-09 * T3 - 6.67577135e-14 * T4; + // species 71: IC4H6OH + species[71] = +1.30310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + + 8.28785902e-10 * T3 - 4.81545257e-14 * T4; + // species 84: CC5H9-B + species[84] = +1.27488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + + 1.13927710e-09 * T3 - 6.62322892e-14 * T4; + // species 98: YC7H15O2 + species[98] = +2.53777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + + 1.83881800e-09 * T3 - 1.07133205e-13 * T4; + // species 110: CC8H17 + species[110] = +2.41497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + + 1.96873429e-09 * T3 - 1.14193894e-13 * T4; + // species 121: AC8H16OOH-B + species[121] = +3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4; + // species 127: DC8H16OOH-B + species[127] = +3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4; + // species 140: IC3H7COC3H6-T + species[140] = +2.20231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + + 1.60942385e-09 * T3 - 9.38330580e-14 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +3.27302170e-01 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - - 3.01143466e-10 * T3 + 4.38617775e-13 * T4; - // species 33: C2H5O2 - species[33] = +1.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + - 6.08749295e-09 * T3 - 9.57302040e-13 * T4; - // species 61: IC4H9O2 - species[61] = +2.14342930e-01 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + - 1.34131042e-08 * T3 - 2.11741793e-12 * T4; - // species 69: IC4KETII - species[69] = +1.55016140e-01 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + - 1.70514654e-08 * T3 - 2.65948602e-12 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -1.27302138e+00 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + + 1.00052945e-08 * T3 - 1.27512074e-12 * T4; + // species 80: AC5H10 + species[80] = -1.27663060e+00 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + + 1.19626854e-08 * T3 - 1.69878242e-12 * T4; + // species 83: AC5H9-C + species[83] = -1.58005146e+00 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + + 1.18648559e-08 * T3 - 1.67777526e-12 * T4; + // species 97: YC7H13O-Y2 + species[97] = -1.72710166e+00 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + + 2.60146126e-08 * T3 - 4.12941257e-12 * T4; } else { - // species 24: C2H5 - species[24] = +4.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + - 5.32499257e-10 * T3 - 3.06512651e-14 * T4; - // species 33: C2H5O2 - species[33] = +7.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + - 5.83210754e-10 * T3 - 3.31006724e-14 * T4; - // species 61: IC4H9O2 - species[61] = +1.49741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + - 1.15624411e-09 * T3 - 6.74408046e-14 * T4; - // species 69: IC4KETII - species[69] = +1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + - 1.00801571e-09 * T3 - 5.91440350e-14 * T4; + // species 66: IC3H7CHO + species[66] = +1.27501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + + 9.78250756e-10 * T3 - 5.68538653e-14 * T4; + // species 80: AC5H10 + species[80] = +1.35614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + + 1.19467870e-09 * T3 - 6.92704808e-14 * T4; + // species 83: AC5H9-C + species[83] = +1.31589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + + 1.10922683e-09 * T3 - 6.43869471e-14 * T4; + // species 97: YC7H13O-Y2 + species[97] = +2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + + 1.38347877e-09 * T3 - 7.93299137e-14 * T4; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = -7.66120313e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + - 3.64246453e-09 * T3 - 4.77442715e-13 * T4; - // species 26: C2H3 - species[26] = +2.53297240e-01 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + - 4.18054634e-09 * T3 - 7.01360362e-13 * T4; - // species 85: AC5H9O-C - species[85] = -2.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + - 2.21062909e-08 * T3 - 3.58067814e-12 * T4; - // species 99: ACC6H10 - species[99] = -1.76252396e+00 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + - 2.17987069e-08 * T3 - 3.79061510e-12 * T4; - // species 123: BC8H16OOH-A - species[123] = -4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4; - // species 124: BC8H16OOH-D - species[124] = -4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4; - // species 139: IC8KETDB - species[139] = -3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + - 4.07840374e-08 * T3 - 6.73818789e-12 * T4; - } else { - // species 25: C2H4 - species[25] = +4.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + - 4.71465524e-10 * T3 - 2.72739592e-14 * T4; - // species 26: C2H3 - species[26] = +4.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + - 3.45803379e-10 * T3 - 1.99940490e-14 * T4; - // species 85: AC5H9O-C - species[85] = +1.75587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + - 9.37166339e-10 * T3 - 5.37971701e-14 * T4; - // species 99: ACC6H10 - species[99] = +1.61179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + - 1.21213325e-09 * T3 - 7.02598741e-14 * T4; - // species 123: BC8H16OOH-A - species[123] = +3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4; - // species 124: BC8H16OOH-D - species[124] = +3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4; - // species 139: IC8KETDB - species[139] = +3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + - 1.86098174e-09 * T3 - 1.08799437e-13 * T4; - } - - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +1.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + - 8.30965761e-09 * T3 - 1.72932175e-12 * T4; - // species 50: C3H6OOH2-1 - species[50] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - } else { - // species 27: C2H2 - species[27] = +3.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + - 2.04717964e-10 * T3 - 1.15191740e-14 * T4; - // species 50: C3H6OOH2-1 - species[50] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +7.70600350e-01 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + - 2.34364561e-10 * T3 + 3.35543891e-13 * T4; - } else { - // species 28: CH3CHO - species[28] = +5.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + - 5.16025901e-10 * T3 - 2.99725903e-14 * T4; - } - - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = +1.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - - 7.71684278e-10 * T3 + 4.83836380e-13 * T4; - // species 53: C3KET21 - species[53] = +3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + species[76] = +1.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + + 1.33952154e-08 * T3 - 2.11053409e-12 * T4; + // species 93: XC7H14 + species[93] = -2.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + + 1.94284948e-08 * T3 - 2.88886542e-12 * T4; + // species 94: YC7H14 + species[94] = -1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + 1.68934048e-08 * T3 - 2.37201987e-12 * T4; + // species 95: XC7H13-Z + species[95] = -2.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + + 1.93900770e-08 * T3 - 2.88082382e-12 * T4; + // species 103: NEOC5H11O2 + species[103] = -1.39177552e+00 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + + 2.26724856e-08 * T3 - 3.78445370e-12 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -1.68458304e+00 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + + 4.54471879e-08 * T3 - 7.94130791e-12 * T4; } else { - // species 29: CH3CO - species[29] = +5.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + - 4.05334994e-10 * T3 - 2.35876164e-14 * T4; - // species 53: C3KET21 - species[53] = +1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + // species 76: IC4H7OOH + species[76] = +1.59234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + + 9.57895028e-10 * T3 - 5.57438304e-14 * T4; + // species 93: XC7H14 + species[93] = +2.00164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + + 1.68040191e-09 * T3 - 9.75892313e-14 * T4; + // species 94: YC7H14 + species[94] = +1.95074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + + 1.70463736e-09 * T3 - 9.90036120e-14 * T4; + // species 95: XC7H13-Z + species[95] = +1.96194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + + 1.59476927e-09 * T3 - 9.26958038e-14 * T4; + // species 103: NEOC5H11O2 + species[103] = +1.95483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + + 1.32989124e-09 * T3 - 7.75131681e-14 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = +3.58128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + + 2.02823475e-09 * T3 - 1.18608345e-13 * T4; } // species with midpoint at T=1393 kelvin @@ -1654,106 +1811,145 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.92459229e-09 * T3 - 1.12625930e-13 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = -2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = -6.29169741e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + + 1.32882237e-08 * T3 - 1.79228730e-12 * T4; + // species 112: IC8H16 + species[112] = -3.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + + 2.60659824e-08 * T3 - 3.90031814e-12 * T4; + // species 115: BC8H17O2 + species[115] = -4.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + + 4.09127625e-08 * T3 - 7.09102547e-12 * T4; + // species 116: CC8H17O2 + species[116] = -2.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + + 3.73480361e-08 * T3 - 6.33999307e-12 * T4; + // species 118: CC8H17O2H + species[118] = -3.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + + 4.09114072e-08 * T3 - 6.88149851e-12 * T4; + // species 120: AC8H16OOH-A + species[120] = -2.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + + 3.56283674e-08 * T3 - 5.79743151e-12 * T4; + // species 125: CC8H16OOH-A + species[125] = -3.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + + 4.02046214e-08 * T3 - 6.81002951e-12 * T4; + // species 136: IC8KETAB + species[136] = -3.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + + 3.95573283e-08 * T3 - 6.48097453e-12 * T4; + // species 141: TC4H9COC2H4S + species[141] = -3.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + + 2.84095909e-08 * T3 - 4.60883988e-12 * T4; } else { - // species 34: C2H3O1-2 - species[34] = +5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4; + // species 74: TC3H6OCHO + species[74] = +1.60371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + + 8.21085347e-10 * T3 - 4.76898429e-14 * T4; + // species 112: IC8H16 + species[112] = +2.46756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + + 1.79195478e-09 * T3 - 1.03613002e-13 * T4; + // species 115: BC8H17O2 + species[115] = +2.99351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + + 2.01544850e-09 * T3 - 1.17398911e-13 * T4; + // species 116: CC8H17O2 + species[116] = +2.99721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + + 2.00907464e-09 * T3 - 1.16989072e-13 * T4; + // species 118: CC8H17O2H + species[118] = +3.24492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + + 2.02432718e-09 * T3 - 1.18013520e-13 * T4; + // species 120: AC8H16OOH-A + species[120] = +3.12733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + + 1.94942256e-09 * T3 - 1.13722419e-13 * T4; + // species 125: CC8H16OOH-A + species[125] = +3.20252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + + 1.91270947e-09 * T3 - 1.11565017e-13 * T4; + // species 136: IC8KETAB + species[136] = +3.37134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + + 1.86805496e-09 * T3 - 1.09255878e-13 * T4; + // species 141: TC4H9COC2H4S + species[141] = +2.34311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + + 1.54307557e-09 * T3 - 8.99661771e-14 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = +2.45274080e-01 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + - 2.16453512e-09 * T3 + 1.27637295e-13 * T4; - // species 44: C3H5-T - species[44] = +1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + - 4.76906187e-10 * T3 + 2.70398536e-13 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = -7.66120313e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + + 3.64246453e-09 * T3 - 4.77442715e-13 * T4; + // species 26: C2H3 + species[26] = +2.53297240e-01 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + + 4.18054634e-09 * T3 - 7.01360362e-13 * T4; + // species 85: AC5H9O-C + species[85] = -2.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + + 2.21062909e-08 * T3 - 3.58067814e-12 * T4; + // species 99: ACC6H10 + species[99] = -1.76252396e+00 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + + 2.17987069e-08 * T3 - 3.79061510e-12 * T4; + // species 123: BC8H16OOH-A + species[123] = -4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4; + // species 124: BC8H16OOH-D + species[124] = -4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4; + // species 139: IC8KETDB + species[139] = -3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + + 4.07840374e-08 * T3 - 6.73818789e-12 * T4; } else { - // species 35: CH3COCH3 - species[35] = +8.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + - 7.72794591e-10 * T3 - 4.48367165e-14 * T4; - // species 44: C3H5-T - species[44] = +6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + - 6.18947395e-10 * T3 - 3.58215018e-14 * T4; + // species 25: C2H4 + species[25] = +4.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + + 4.71465524e-10 * T3 - 2.72739592e-14 * T4; + // species 26: C2H3 + species[26] = +4.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + + 3.45803379e-10 * T3 - 1.99940490e-14 * T4; + // species 85: AC5H9O-C + species[85] = +1.75587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + + 9.37166339e-10 * T3 - 5.37971701e-14 * T4; + // species 99: ACC6H10 + species[99] = +1.61179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + + 1.21213325e-09 * T3 - 7.02598741e-14 * T4; + // species 123: BC8H16OOH-A + species[123] = +3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4; + // species 124: BC8H16OOH-D + species[124] = +3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4; + // species 139: IC8KETDB + species[139] = +3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + + 1.86098174e-09 * T3 - 1.08799437e-13 * T4; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +2.23372510e-01 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + - 6.96777735e-09 * T3 - 8.99160299e-13 * T4; - // species 41: C3H6 - species[41] = -6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4; - // species 52: IC3H7O2 - species[52] = +4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + - 1.29687136e-08 * T3 - 2.23370569e-12 * T4; - // species 58: IC4H8 - species[58] = -6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + - 5.87267077e-09 * T3 - 6.14435479e-13 * T4; - // species 60: TC4H9O2 - species[60] = +8.74258300e-02 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + - 1.76892535e-08 * T3 - 3.06769606e-12 * T4; - // species 62: IC4H8O2H-I - species[62] = -5.21520700e-03 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + - 1.61370574e-08 * T3 - 2.55904902e-12 * T4; - } else { - // species 36: CH3COCH2 - species[36] = +9.88924770e+00 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + - 6.02834048e-10 * T3 - 3.51533449e-14 * T4; - // species 41: C3H6 - species[41] = +7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4; - // species 52: IC3H7O2 - species[52] = +1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + - 8.87336340e-10 * T3 - 5.17361535e-14 * T4; - // species 58: IC4H8 - species[58] = +1.02258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + - 9.61444458e-10 * T3 - 5.57088057e-14 * T4; - // species 60: TC4H9O2 - species[60] = +1.57061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + - 1.12282473e-09 * T3 - 6.54941386e-14 * T4; - // species 62: IC4H8O2H-I - species[62] = +1.70246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + - 1.06040129e-09 * T3 - 6.20506445e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - } else { - // species 38: C2H3CO - species[38] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = +7.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - - 2.72457713e-08 * T3 + 6.06440266e-12 * T4; - } else { - // species 39: C2H5CO - species[39] = +9.01474180e+00 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + - 1.15290667e-09 * T3 - 7.21263458e-14 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +6.34175890e-01 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - - 3.24354603e-09 * T3 + 1.23539044e-12 * T4; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = -3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + 1.58330542e-08 * T3 - 2.73952155e-12 * T4; + // species 105: TC4H9CHO + species[105] = -2.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + + 1.82921650e-08 * T3 - 2.72056934e-12 * T4; + // species 107: IC8H18 + species[107] = -5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + 2.92406242e-08 * T3 - 4.43743191e-12 * T4; + // species 108: AC8H17 + species[108] = -4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4; + // species 111: DC8H17 + species[111] = -4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4; } else { - // species 40: IC3H7 - species[40] = +7.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + - 8.47207689e-10 * T3 - 4.92178752e-14 * T4; + // species 72: IC3H5CHO + species[72] = +1.26203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + + 7.36655226e-10 * T3 - 4.20097974e-14 * T4; + // species 105: TC4H9CHO + species[105] = +1.74056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + + 1.14941999e-09 * T3 - 6.68003745e-14 * T4; + // species 107: IC8H18 + species[107] = +2.61373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + + 2.00760372e-09 * T3 - 1.16400580e-13 * T4; + // species 108: AC8H17 + species[108] = +2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4; + // species 111: DC8H17 + species[111] = +2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4; } // species with midpoint at T=1397 kelvin @@ -1797,63 +1993,38 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.78422814e-09 * T3 - 1.03212200e-13 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + - 4.74345565e-09 * T3 - 6.24666084e-13 * T4; - // species 64: TC4H9O2H - species[64] = -8.85494068e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + - 2.10256365e-08 * T3 - 3.56467024e-12 * T4; - // species 71: IC4H6OH - species[71] = -1.36628773e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + - 1.33031052e-08 * T3 - 2.13914975e-12 * T4; - // species 84: CC5H9-B - species[84] = -2.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + - 1.08403555e-08 * T3 - 1.41074687e-12 * T4; - // species 98: YC7H15O2 - species[98] = -1.17619423e+00 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + - 2.80486966e-08 * T3 - 4.66877903e-12 * T4; - // species 110: CC8H17 - species[110] = -1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + - 1.37640528e-08 * T3 - 1.27788396e-12 * T4; - // species 121: AC8H16OOH-B - species[121] = -3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4; - // species 127: DC8H16OOH-B - species[127] = -3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -1.66047923e+00 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + - 2.10237414e-08 * T3 - 3.18960231e-12 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = -2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4; + // species 101: ACC6H9-D + species[101] = -2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4; + // species 119: CC8H17O + species[119] = -4.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + + 3.74315233e-08 * T3 - 6.21723419e-12 * T4; } else { - // species 43: C3H5-S - species[43] = +6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + - 5.93982677e-10 * T3 - 3.43567175e-14 * T4; - // species 64: TC4H9O2H - species[64] = +1.81617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + - 1.14180989e-09 * T3 - 6.67577135e-14 * T4; - // species 71: IC4H6OH - species[71] = +1.30310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + - 8.28785902e-10 * T3 - 4.81545257e-14 * T4; - // species 84: CC5H9-B - species[84] = +1.27488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + - 1.13927710e-09 * T3 - 6.62322892e-14 * T4; - // species 98: YC7H15O2 - species[98] = +2.53777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + - 1.83881800e-09 * T3 - 1.07133205e-13 * T4; - // species 110: CC8H17 - species[110] = +2.41497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + - 1.96873429e-09 * T3 - 1.14193894e-13 * T4; - // species 121: AC8H16OOH-B - species[121] = +3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4; - // species 127: DC8H16OOH-B - species[127] = +3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4; - // species 140: IC3H7COC3H6-T - species[140] = +2.20231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + - 1.60942385e-09 * T3 - 9.38330580e-14 * T4; + // species 100: ACC6H9-A + species[100] = +1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4; + // species 101: ACC6H9-D + species[101] = +1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4; + // species 119: CC8H17O + species[119] = +2.84459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + + 1.90233593e-09 * T3 - 1.10275675e-13 * T4; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = +2.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + + 3.82781054e-09 * T3 - 7.22887951e-13 * T4; + } else { + // species 15: CH2OH + species[15] = +4.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + + 2.84441938e-10 * T3 - 1.62299798e-14 * T4; } // species with midpoint at T=1400 kelvin @@ -1879,332 +2050,160 @@ cv_R(amrex::Real* species, const amrex::Real T) 5.05231706e-10 * T3 - 2.92593257e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: C3H6OOH2-1O2 - species[51] = +1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4; - // species 56: IC4H9 - species[56] = -1.22145784e+00 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + - 9.60200646e-09 * T3 - 1.39021034e-12 * T4; - // species 65: IC4H7O - species[65] = +7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + - 7.06502958e-09 * T3 - 7.51570589e-13 * T4; - // species 77: TC3H6O2CHO - species[77] = +1.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + - 1.38308104e-08 * T3 - 2.04190147e-12 * T4; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -1.05918728e+01 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + + 4.03884956e-08 * T3 - 6.57333725e-12 * T4; } else { - // species 51: C3H6OOH2-1O2 - species[51] = +1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4; - // species 56: IC4H9 - species[56] = +1.11276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + - 1.07141528e-09 * T3 - 6.24184609e-14 * T4; - // species 65: IC4H7O - species[65] = +1.23457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + - 8.38199374e-10 * T3 - 4.83608280e-14 * T4; - // species 77: TC3H6O2CHO - species[77] = +1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + - 9.31518085e-10 * T3 - 5.46345187e-14 * T4; + // species 129: IC8ETERAC + species[129] = +2.64247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + + 1.92815283e-09 * T3 - 1.11818455e-13 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = -1.50840014e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + - 2.04499211e-10 * T3 + 8.24254437e-13 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; } else { - // species 55: SC4H9 - species[55] = +1.06934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + - 1.02631895e-09 * T3 - 5.92826294e-14 * T4; + // species 38: C2H3CO + species[38] = +8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +2.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - - 4.90273974e-09 * T3 + 1.64014891e-12 * T4; - // species 78: CH2CCH2OH - species[78] = +1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + - 1.71775334e-09 * T3 + 1.42177454e-13 * T4; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4; + // species 130: IC8ETERBD + species[130] = -8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4; } else { - // species 57: TC4H9 - species[57] = +9.58550830e+00 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + - 1.14296173e-09 * T3 - 6.65898835e-14 * T4; - // species 78: CH2CCH2OH - species[78] = +8.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + - 5.75209277e-10 * T3 - 3.29229125e-14 * T4; + // species 128: IC8ETERAB + species[128] = +2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4; + // species 130: IC8ETERBD + species[130] = +2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -1.27302138e+00 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + - 1.00052945e-08 * T3 - 1.27512074e-12 * T4; - // species 80: AC5H10 - species[80] = -1.27663060e+00 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + - 1.19626854e-08 * T3 - 1.69878242e-12 * T4; - // species 83: AC5H9-C - species[83] = -1.58005146e+00 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + - 1.18648559e-08 * T3 - 1.67777526e-12 * T4; - // species 97: YC7H13O-Y2 - species[97] = -1.72710166e+00 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + - 2.60146126e-08 * T3 - 4.12941257e-12 * T4; - } else { - // species 66: IC3H7CHO - species[66] = +1.27501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + - 9.78250756e-10 * T3 - 5.68538653e-14 * T4; - // species 80: AC5H10 - species[80] = +1.35614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + - 1.19467870e-09 * T3 - 6.92704808e-14 * T4; - // species 83: AC5H9-C - species[83] = +1.31589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + - 1.10922683e-09 * T3 - 6.43869471e-14 * T4; - // species 97: YC7H13O-Y2 - species[97] = +2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + - 1.38347877e-09 * T3 - 7.93299137e-14 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +1.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + + 8.30965761e-09 * T3 - 1.72932175e-12 * T4; + // species 50: C3H6OOH2-1 + species[50] = +1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; + } else { + // species 27: C2H2 + species[27] = +3.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + + 2.04717964e-10 * T3 - 1.15191740e-14 * T4; + // species 50: C3H6OOH2-1 + species[50] = +1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +1.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + - 2.10796041e-08 * T3 - 3.59960373e-12 * T4; - // species 81: BC5H10 - species[81] = +2.02741470e-01 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + - 5.73514355e-09 * T3 - 3.91266685e-13 * T4; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = +2.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - + 1.04599967e-10 * T3 + 2.41965693e-14 * T4; } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.08969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + - 1.15926594e-09 * T3 - 6.80225413e-14 * T4; - // species 81: BC5H10 - species[81] = +1.29945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + - 1.21260230e-09 * T3 - 7.02518457e-14 * T4; + // species 8: CO + species[8] = +2.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + + 4.41403098e-11 * T3 - 2.12862228e-15 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +6.90998990e-01 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + - 7.00961522e-09 * T3 - 7.23262828e-13 * T4; - // species 92: YC7H15 - species[92] = +3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + - 5.82888256e-09 * T3 + 3.54427314e-14 * T4; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +2.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - + 2.34112635e-08 * T3 + 6.79995937e-12 * T4; } else { - // species 70: IC4H7OH - species[70] = +1.25043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + - 9.18717641e-10 * T3 - 5.28435302e-14 * T4; - // species 92: YC7H15 - species[92] = +1.94581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + - 1.84129611e-09 * T3 - 1.07133806e-13 * T4; + // species 102: NEOC5H11 + species[102] = +1.93101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + + 1.23982682e-09 * T3 - 7.36407564e-14 * T4; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = -3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + - 1.58330542e-08 * T3 - 2.73952155e-12 * T4; - // species 105: TC4H9CHO - species[105] = -2.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + - 1.82921650e-08 * T3 - 2.72056934e-12 * T4; - // species 107: IC8H18 - species[107] = -5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + - 2.92406242e-08 * T3 - 4.43743191e-12 * T4; - // species 108: AC8H17 - species[108] = -4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4; - // species 111: DC8H17 - species[111] = -4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4; + // species with midpoint at T=1462 kelvin + if (T < 1462) { + // species 19: CH4 + species[19] = +2.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - + 1.46871253e-08 * T3 + 3.43791152e-12 * T4; + // species 86: CC5H9O-B + species[86] = +2.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - + 1.04919571e-08 * T3 + 3.89181602e-12 * T4; } else { - // species 72: IC3H5CHO - species[72] = +1.26203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + - 7.36655226e-10 * T3 - 4.20097974e-14 * T4; - // species 105: TC4H9CHO - species[105] = +1.74056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + - 1.14941999e-09 * T3 - 6.68003745e-14 * T4; - // species 107: IC8H18 - species[107] = +2.61373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + - 2.00760372e-09 * T3 - 1.16400580e-13 * T4; - // species 108: AC8H17 - species[108] = +2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4; - // species 111: DC8H17 - species[111] = +2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4; + // species 19: CH4 + species[19] = +3.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + + 4.19577604e-10 * T3 - 2.47508050e-14 * T4; + // species 86: CC5H9O-B + species[86] = +2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + + 1.04533712e-09 * T3 - 6.21435998e-14 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = -6.29169741e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + - 1.32882237e-08 * T3 - 1.79228730e-12 * T4; - // species 112: IC8H16 - species[112] = -3.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + - 2.60659824e-08 * T3 - 3.90031814e-12 * T4; - // species 115: BC8H17O2 - species[115] = -4.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + - 4.09127625e-08 * T3 - 7.09102547e-12 * T4; - // species 116: CC8H17O2 - species[116] = -2.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + - 3.73480361e-08 * T3 - 6.33999307e-12 * T4; - // species 118: CC8H17O2H - species[118] = -3.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + - 4.09114072e-08 * T3 - 6.88149851e-12 * T4; - // species 120: AC8H16OOH-A - species[120] = -2.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + - 3.56283674e-08 * T3 - 5.79743151e-12 * T4; - // species 125: CC8H16OOH-A - species[125] = -3.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + - 4.02046214e-08 * T3 - 6.81002951e-12 * T4; - // species 136: IC8KETAB - species[136] = -3.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + - 3.95573283e-08 * T3 - 6.48097453e-12 * T4; - // species 141: TC4H9COC2H4S - species[141] = -3.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + - 2.84095909e-08 * T3 - 4.60883988e-12 * T4; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = +2.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - + 5.12019281e-09 * T3 + 1.27133795e-12 * T4; } else { - // species 74: TC3H6OCHO - species[74] = +1.60371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + - 8.21085347e-10 * T3 - 4.76898429e-14 * T4; - // species 112: IC8H16 - species[112] = +2.46756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + - 1.79195478e-09 * T3 - 1.03613002e-13 * T4; - // species 115: BC8H17O2 - species[115] = +2.99351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + - 2.01544850e-09 * T3 - 1.17398911e-13 * T4; - // species 116: CC8H17O2 - species[116] = +2.99721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + - 2.00907464e-09 * T3 - 1.16989072e-13 * T4; - // species 118: CC8H17O2H - species[118] = +3.24492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + - 2.02432718e-09 * T3 - 1.18013520e-13 * T4; - // species 120: AC8H16OOH-A - species[120] = +3.12733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + - 1.94942256e-09 * T3 - 1.13722419e-13 * T4; - // species 125: CC8H16OOH-A - species[125] = +3.20252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + - 1.91270947e-09 * T3 - 1.11565017e-13 * T4; - // species 136: IC8KETAB - species[136] = +3.37134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + - 1.86805496e-09 * T3 - 1.09255878e-13 * T4; - // species 141: TC4H9COC2H4S - species[141] = +2.34311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + - 1.54307557e-09 * T3 - 8.99661771e-14 * T4; + // species 10: CH2O + species[10] = +3.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + + 2.76025879e-10 * T3 - 1.60998042e-14 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = +1.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + - 1.33952154e-08 * T3 - 2.11053409e-12 * T4; - // species 93: XC7H14 - species[93] = -2.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + - 1.94284948e-08 * T3 - 2.88886542e-12 * T4; - // species 94: YC7H14 - species[94] = -1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + - 1.68934048e-08 * T3 - 2.37201987e-12 * T4; - // species 95: XC7H13-Z - species[95] = -2.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + - 1.93900770e-08 * T3 - 2.88082382e-12 * T4; - // species 103: NEOC5H11O2 - species[103] = -1.39177552e+00 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + - 2.26724856e-08 * T3 - 3.78445370e-12 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -1.68458304e+00 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + - 4.54471879e-08 * T3 - 7.94130791e-12 * T4; + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = -2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4; } else { - // species 76: IC4H7OOH - species[76] = +1.59234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + - 9.57895028e-10 * T3 - 5.57438304e-14 * T4; - // species 93: XC7H14 - species[93] = +2.00164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + - 1.68040191e-09 * T3 - 9.75892313e-14 * T4; - // species 94: YC7H14 - species[94] = +1.95074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + - 1.70463736e-09 * T3 - 9.90036120e-14 * T4; - // species 95: XC7H13-Z - species[95] = +1.96194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + - 1.59476927e-09 * T3 - 9.26958038e-14 * T4; - // species 103: NEOC5H11O2 - species[103] = +1.95483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + - 1.32989124e-09 * T3 - 7.75131681e-14 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = +3.58128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + - 2.02823475e-09 * T3 - 1.18608345e-13 * T4; + // species 34: C2H3O1-2 + species[34] = +5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4; } - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -3.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + - 5.09554570e-09 * T3 - 7.28789092e-13 * T4; + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +1.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - + 3.41046916e-09 * T3 + 9.94691038e-13 * T4; } else { - // species 87: CH3CHCHO - species[87] = +7.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + - 1.53249728e-09 * T3 - 9.86441542e-14 * T4; + // species 16: CH3O + species[16] = +3.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + + 3.61994570e-10 * T3 - 2.09253541e-14 * T4; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = -2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4; - // species 101: ACC6H9-D - species[101] = -2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4; - // species 119: CC8H17O - species[119] = -4.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + - 3.74315233e-08 * T3 - 6.21723419e-12 * T4; - } else { - // species 100: ACC6H9-A - species[100] = +1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4; - // species 101: ACC6H9-D - species[101] = +1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4; - // species 119: CC8H17O - species[119] = +2.84459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + - 1.90233593e-09 * T3 - 1.10275675e-13 * T4; - } - - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +2.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - - 2.34112635e-08 * T3 + 6.79995937e-12 * T4; - } else { - // species 102: NEOC5H11 - species[102] = +1.93101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + - 1.23982682e-09 * T3 - 7.36407564e-14 * T4; - } - - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4; - // species 130: IC8ETERBD - species[130] = -8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +2.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - + 2.39478268e-09 * T3 + 5.06894554e-13 * T4; + // species 14: OCHO + species[14] = +3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4; } else { - // species 128: IC8ETERAB - species[128] = +2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4; - // species 130: IC8ETERBD - species[130] = +2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4; + // species 11: HCO + species[11] = +2.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + + 1.97328644e-10 * T3 - 1.16538616e-14 * T4; + // species 14: OCHO + species[14] = +5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -1.05918728e+01 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + - 4.03884956e-08 * T3 - 6.57333725e-12 * T4; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4; } else { - // species 129: IC8ETERAC - species[129] = +2.64247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + - 1.92815283e-09 * T3 - 1.11818455e-13 * T4; + // species 4: OH + species[4] = +1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4; } } @@ -2216,10 +2215,9 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2304,71 +2302,115 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.00970400e-10 * T3 - 6.75335100e-15 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -2.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + + 5.09554570e-09 * T3 - 7.28789092e-13 * T4; } else { - // species 4: OH - species[4] = +2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4; + // species 87: CH3CHCHO + species[87] = +8.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + + 1.53249728e-09 * T3 - 9.86441542e-14 * T4; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +3.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - - 1.04599967e-10 * T3 + 2.41965693e-14 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = +8.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - + 2.72457713e-08 * T3 + 6.06440266e-12 * T4; } else { - // species 8: CO - species[8] = +3.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + - 4.41403098e-11 * T3 - 2.12862228e-15 * T4; + // species 39: C2H5CO + species[39] = +1.00147418e+01 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + + 1.15290667e-09 * T3 - 7.21263458e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +2.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + - 2.54637024e-09 * T3 - 4.12030443e-13 * T4; - // species 49: C3H5O - species[49] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = +3.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - + 2.23072602e-09 * T3 + 6.43310820e-13 * T4; } else { - // species 9: CO2 - species[9] = +5.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + - 1.17004374e-10 * T3 - 6.91729215e-15 * T4; - // species 49: C3H5O - species[49] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 18: CH3O2 + species[18] = +6.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + + 4.35360631e-10 * T3 - 2.54984762e-14 * T4; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +3.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - - 5.12019281e-09 * T3 + 1.27133795e-12 * T4; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = +2.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + + 1.00387451e-09 * T3 + 1.71612429e-13 * T4; } else { - // species 10: CH2O - species[10] = +4.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + - 2.76025879e-10 * T3 - 1.60998042e-14 * T4; + // species 17: CH3O2H + species[17] = +8.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + + 4.53369754e-10 * T3 - 2.66980707e-14 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +3.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - - 2.39478268e-09 * T3 + 5.06894554e-13 * T4; - // species 14: OCHO - species[14] = +1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = +3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4; } else { - // species 11: HCO - species[11] = +3.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + - 1.97328644e-10 * T3 - 1.16538616e-14 * T4; - // species 14: OCHO - species[14] = +6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4; + // species 13: O2CHO + species[13] = +7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + species[29] = +2.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - + 7.71684278e-10 * T3 + 4.83836380e-13 * T4; + // species 53: C3KET21 + species[53] = +4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + } else { + // species 29: CH3CO + species[29] = +6.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + + 4.05334994e-10 * T3 - 2.35876164e-14 * T4; + // species 53: C3KET21 + species[53] = +1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + } + + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +3.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - + 4.90273974e-09 * T3 + 1.64014891e-12 * T4; + // species 78: CH2CCH2OH + species[78] = +2.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + + 1.71775334e-09 * T3 + 1.42177454e-13 * T4; + } else { + // species 57: TC4H9 + species[57] = +1.05855083e+01 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + + 1.14296173e-09 * T3 - 6.65898835e-14 * T4; + // species 78: CH2CCH2OH + species[78] = +9.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + + 5.75209277e-10 * T3 - 3.29229125e-14 * T4; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +1.63417589e+00 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - + 3.24354603e-09 * T3 + 1.23539044e-12 * T4; + } else { + // species 40: IC3H7 + species[40] = +8.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + + 8.47207689e-10 * T3 - 4.92178752e-14 * T4; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = +1.77060035e+00 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + + 2.34364561e-10 * T3 + 3.35543891e-13 * T4; + } else { + // species 28: CH3CHO + species[28] = +6.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + + 5.16025901e-10 * T3 - 2.99725903e-14 * T4; } // species with midpoint at T=1378 kelvin @@ -2388,76 +2430,193 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.36944491e-09 * T3 - 7.96929021e-14 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = +2.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + + 2.54637024e-09 * T3 - 4.12030443e-13 * T4; + // species 49: C3H5O + species[49] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; } else { - // species 13: O2CHO - species[13] = +7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4; + // species 9: CO2 + species[9] = +5.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + + 1.17004374e-10 * T3 - 6.91729215e-15 * T4; + // species 49: C3H5O + species[49] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +3.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + - 3.82781054e-09 * T3 - 7.22887951e-13 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = +8.49159986e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + + 2.04499211e-10 * T3 + 8.24254437e-13 * T4; } else { - // species 15: CH2OH - species[15] = +5.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + - 2.84441938e-10 * T3 - 1.62299798e-14 * T4; + // species 55: SC4H9 + species[55] = +1.16934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + + 1.02631895e-09 * T3 - 5.92826294e-14 * T4; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +2.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - - 3.41046916e-09 * T3 + 9.94691038e-13 * T4; - } else { - // species 16: CH3O - species[16] = +4.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + - 3.61994570e-10 * T3 - 2.09253541e-14 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + species[35] = +1.24527408e+00 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + + 2.16453512e-09 * T3 + 1.27637295e-13 * T4; + // species 44: C3H5-T + species[44] = +2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + 4.76906187e-10 * T3 + 2.70398536e-13 * T4; + } else { + // species 35: CH3COCH3 + species[35] = +9.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + + 7.72794591e-10 * T3 - 4.48367165e-14 * T4; + // species 44: C3H5-T + species[44] = +7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + 6.18947395e-10 * T3 - 3.58215018e-14 * T4; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +2.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + - 1.00387451e-09 * T3 + 1.71612429e-13 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = +4.78623203e-02 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + + 2.48666238e-09 * T3 - 1.78343944e-13 * T4; } else { - // species 17: CH3O2H - species[17] = +8.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + - 4.53369754e-10 * T3 - 2.66980707e-14 * T4; + // species 23: C2H6 + species[23] = +6.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + + 6.97762095e-10 * T3 - 4.05606353e-14 * T4; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +3.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - - 2.23072602e-09 * T3 + 6.43310820e-13 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = +1.69099899e+00 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + + 7.00961522e-09 * T3 - 7.23262828e-13 * T4; + // species 92: YC7H15 + species[92] = +1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + 5.82888256e-09 * T3 + 3.54427314e-14 * T4; } else { - // species 18: CH3O2 - species[18] = +6.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + - 4.35360631e-10 * T3 - 2.54984762e-14 * T4; + // species 70: IC4H7OH + species[70] = +1.35043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + + 9.18717641e-10 * T3 - 5.28435302e-14 * T4; + // species 92: YC7H15 + species[92] = +2.04581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + + 1.84129611e-09 * T3 - 1.07133806e-13 * T4; } - // species with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - species[19] = +3.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - - 1.46871253e-08 * T3 + 3.43791152e-12 * T4; - // species 86: CC5H9O-B - species[86] = +3.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - - 1.04919571e-08 * T3 + 3.89181602e-12 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = +2.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + + 2.10796041e-08 * T3 - 3.59960373e-12 * T4; + // species 81: BC5H10 + species[81] = +1.20274147e+00 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + + 5.73514355e-09 * T3 - 3.91266685e-13 * T4; } else { - // species 19: CH4 - species[19] = +4.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + - 4.19577604e-10 * T3 - 2.47508050e-14 * T4; - // species 86: CC5H9O-B - species[86] = +2.16481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + - 1.04533712e-09 * T3 - 6.21435998e-14 * T4; + // species 68: IC4H8OOH-IO2 + species[68] = +2.18969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + + 1.15926594e-09 * T3 - 6.80225413e-14 * T4; + // species 81: BC5H10 + species[81] = +1.39945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + + 1.21260230e-09 * T3 - 7.02518457e-14 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + species[51] = +2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4; + // species 56: IC4H9 + species[56] = -2.21457835e-01 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + + 9.60200646e-09 * T3 - 1.39021034e-12 * T4; + // species 65: IC4H7O + species[65] = +1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + 7.06502958e-09 * T3 - 7.51570589e-13 * T4; + // species 77: TC3H6O2CHO + species[77] = +2.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + + 1.38308104e-08 * T3 - 2.04190147e-12 * T4; + } else { + // species 51: C3H6OOH2-1O2 + species[51] = +1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4; + // species 56: IC4H9 + species[56] = +1.21276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + + 1.07141528e-09 * T3 - 6.24184609e-14 * T4; + // species 65: IC4H7O + species[65] = +1.33457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + + 8.38199374e-10 * T3 - 4.83608280e-14 * T4; + // species 77: TC3H6O2CHO + species[77] = +1.85534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + + 9.31518085e-10 * T3 - 5.46345187e-14 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +1.32730217e+00 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - + 3.01143466e-10 * T3 + 4.38617775e-13 * T4; + // species 33: C2H5O2 + species[33] = +2.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + + 6.08749295e-09 * T3 - 9.57302040e-13 * T4; + // species 61: IC4H9O2 + species[61] = +1.21434293e+00 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + + 1.34131042e-08 * T3 - 2.11741793e-12 * T4; + // species 69: IC4KETII + species[69] = +1.15501614e+00 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + + 1.70514654e-08 * T3 - 2.65948602e-12 * T4; + } else { + // species 24: C2H5 + species[24] = +5.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + + 5.32499257e-10 * T3 - 3.06512651e-14 * T4; + // species 33: C2H5O2 + species[33] = +8.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + + 5.83210754e-10 * T3 - 3.31006724e-14 * T4; + // species 61: IC4H9O2 + species[61] = +1.59741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + + 1.15624411e-09 * T3 - 6.74408046e-14 * T4; + // species 69: IC4KETII + species[69] = +1.95143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + + 1.00801571e-09 * T3 - 5.91440350e-14 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = +1.22337251e+00 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + + 6.96777735e-09 * T3 - 8.99160299e-13 * T4; + // species 41: C3H6 + species[41] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4; + // species 52: IC3H7O2 + species[52] = +1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + 1.29687136e-08 * T3 - 2.23370569e-12 * T4; + // species 58: IC4H8 + species[58] = +9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + 5.87267077e-09 * T3 - 6.14435479e-13 * T4; + // species 60: TC4H9O2 + species[60] = +1.08742583e+00 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + + 1.76892535e-08 * T3 - 3.06769606e-12 * T4; + // species 62: IC4H8O2H-I + species[62] = +9.94784793e-01 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + + 1.61370574e-08 * T3 - 2.55904902e-12 * T4; + } else { + // species 36: CH3COCH2 + species[36] = +1.08892477e+01 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + + 6.02834048e-10 * T3 - 3.51533449e-14 * T4; + // species 41: C3H6 + species[41] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4; + // species 52: IC3H7O2 + species[52] = +1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + 8.87336340e-10 * T3 - 5.17361535e-14 * T4; + // species 58: IC4H8 + species[58] = +1.12258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + + 9.61444458e-10 * T3 - 5.57088057e-14 * T4; + // species 60: TC4H9O2 + species[60] = +1.67061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + + 1.12282473e-09 * T3 - 6.54941386e-14 * T4; + // species 62: IC4H8O2H-I + species[62] = +1.80246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + + 1.06040129e-09 * T3 - 6.20506445e-14 * T4; } // species with midpoint at T=1389 kelvin @@ -2513,136 +2672,133 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.02116922e-09 * T3 - 1.17905143e-13 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = +4.78623203e-02 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + - 2.48666238e-09 * T3 - 1.78343944e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + 4.74345565e-09 * T3 - 6.24666084e-13 * T4; + // species 64: TC4H9O2H + species[64] = +1.14505932e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + + 2.10256365e-08 * T3 - 3.56467024e-12 * T4; + // species 71: IC4H6OH + species[71] = +8.63371227e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + + 1.33031052e-08 * T3 - 2.13914975e-12 * T4; + // species 84: CC5H9-B + species[84] = -1.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + + 1.08403555e-08 * T3 - 1.41074687e-12 * T4; + // species 98: YC7H15O2 + species[98] = -1.76194227e-01 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + + 2.80486966e-08 * T3 - 4.66877903e-12 * T4; + // species 110: CC8H17 + species[110] = -9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + 1.37640528e-08 * T3 - 1.27788396e-12 * T4; + // species 121: AC8H16OOH-B + species[121] = -2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4; + // species 127: DC8H16OOH-B + species[127] = -2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -6.60479235e-01 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + + 2.10237414e-08 * T3 - 3.18960231e-12 * T4; } else { - // species 23: C2H6 - species[23] = +6.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + - 6.97762095e-10 * T3 - 4.05606353e-14 * T4; + // species 43: C3H5-S + species[43] = +7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + 5.93982677e-10 * T3 - 3.43567175e-14 * T4; + // species 64: TC4H9O2H + species[64] = +1.91617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + + 1.14180989e-09 * T3 - 6.67577135e-14 * T4; + // species 71: IC4H6OH + species[71] = +1.40310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + + 8.28785902e-10 * T3 - 4.81545257e-14 * T4; + // species 84: CC5H9-B + species[84] = +1.37488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + + 1.13927710e-09 * T3 - 6.62322892e-14 * T4; + // species 98: YC7H15O2 + species[98] = +2.63777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + + 1.83881800e-09 * T3 - 1.07133205e-13 * T4; + // species 110: CC8H17 + species[110] = +2.51497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + + 1.96873429e-09 * T3 - 1.14193894e-13 * T4; + // species 121: AC8H16OOH-B + species[121] = +3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4; + // species 127: DC8H16OOH-B + species[127] = +3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4; + // species 140: IC3H7COC3H6-T + species[140] = +2.30231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + + 1.60942385e-09 * T3 - 9.38330580e-14 * T4; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.32730217e+00 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - - 3.01143466e-10 * T3 + 4.38617775e-13 * T4; - // species 33: C2H5O2 - species[33] = +2.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + - 6.08749295e-09 * T3 - 9.57302040e-13 * T4; - // species 61: IC4H9O2 - species[61] = +1.21434293e+00 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + - 1.34131042e-08 * T3 - 2.11741793e-12 * T4; - // species 69: IC4KETII - species[69] = +1.15501614e+00 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + - 1.70514654e-08 * T3 - 2.65948602e-12 * T4; - } else { - // species 24: C2H5 - species[24] = +5.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + - 5.32499257e-10 * T3 - 3.06512651e-14 * T4; - // species 33: C2H5O2 - species[33] = +8.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + - 5.83210754e-10 * T3 - 3.31006724e-14 * T4; - // species 61: IC4H9O2 - species[61] = +1.59741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + - 1.15624411e-09 * T3 - 6.74408046e-14 * T4; - // species 69: IC4KETII - species[69] = +1.95143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + - 1.00801571e-09 * T3 - 5.91440350e-14 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +2.33879687e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + - 3.64246453e-09 * T3 - 4.77442715e-13 * T4; - // species 26: C2H3 - species[26] = +1.25329724e+00 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + - 4.18054634e-09 * T3 - 7.01360362e-13 * T4; - // species 85: AC5H9O-C - species[85] = -1.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + - 2.21062909e-08 * T3 - 3.58067814e-12 * T4; - // species 99: ACC6H10 - species[99] = -7.62523956e-01 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + - 2.17987069e-08 * T3 - 3.79061510e-12 * T4; - // species 123: BC8H16OOH-A - species[123] = -3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4; - // species 124: BC8H16OOH-D - species[124] = -3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4; - // species 139: IC8KETDB - species[139] = -2.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + - 4.07840374e-08 * T3 - 6.73818789e-12 * T4; - } else { - // species 25: C2H4 - species[25] = +5.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + - 4.71465524e-10 * T3 - 2.72739592e-14 * T4; - // species 26: C2H3 - species[26] = +5.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + - 3.45803379e-10 * T3 - 1.99940490e-14 * T4; - // species 85: AC5H9O-C - species[85] = +1.85587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + - 9.37166339e-10 * T3 - 5.37971701e-14 * T4; - // species 99: ACC6H10 - species[99] = +1.71179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + - 1.21213325e-09 * T3 - 7.02598741e-14 * T4; - // species 123: BC8H16OOH-A - species[123] = +3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4; - // species 124: BC8H16OOH-D - species[124] = +3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4; - // species 139: IC8KETDB - species[139] = +3.47542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + - 1.86098174e-09 * T3 - 1.08799437e-13 * T4; - } - - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +2.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + - 8.30965761e-09 * T3 - 1.72932175e-12 * T4; - // species 50: C3H6OOH2-1 - species[50] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4; - } else { - // species 27: C2H2 - species[27] = +4.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + - 2.04717964e-10 * T3 - 1.15191740e-14 * T4; - // species 50: C3H6OOH2-1 - species[50] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +1.77060035e+00 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + - 2.34364561e-10 * T3 + 3.35543891e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -2.73021382e-01 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + + 1.00052945e-08 * T3 - 1.27512074e-12 * T4; + // species 80: AC5H10 + species[80] = -2.76630603e-01 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + + 1.19626854e-08 * T3 - 1.69878242e-12 * T4; + // species 83: AC5H9-C + species[83] = -5.80051463e-01 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + + 1.18648559e-08 * T3 - 1.67777526e-12 * T4; + // species 97: YC7H13O-Y2 + species[97] = -7.27101657e-01 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + + 2.60146126e-08 * T3 - 4.12941257e-12 * T4; } else { - // species 28: CH3CHO - species[28] = +6.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + - 5.16025901e-10 * T3 - 2.99725903e-14 * T4; + // species 66: IC3H7CHO + species[66] = +1.37501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + + 9.78250756e-10 * T3 - 5.68538653e-14 * T4; + // species 80: AC5H10 + species[80] = +1.45614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + + 1.19467870e-09 * T3 - 6.92704808e-14 * T4; + // species 83: AC5H9-C + species[83] = +1.41589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + + 1.10922683e-09 * T3 - 6.43869471e-14 * T4; + // species 97: YC7H13O-Y2 + species[97] = +2.44895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + + 1.38347877e-09 * T3 - 7.93299137e-14 * T4; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = +2.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - - 7.71684278e-10 * T3 + 4.83836380e-13 * T4; - // species 53: C3KET21 - species[53] = +4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + species[76] = +2.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + + 1.33952154e-08 * T3 - 2.11053409e-12 * T4; + // species 93: XC7H14 + species[93] = -1.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + + 1.94284948e-08 * T3 - 2.88886542e-12 * T4; + // species 94: YC7H14 + species[94] = -8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + 1.68934048e-08 * T3 - 2.37201987e-12 * T4; + // species 95: XC7H13-Z + species[95] = -1.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + + 1.93900770e-08 * T3 - 2.88082382e-12 * T4; + // species 103: NEOC5H11O2 + species[103] = -3.91775516e-01 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + + 2.26724856e-08 * T3 - 3.78445370e-12 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -6.84583036e-01 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + + 4.54471879e-08 * T3 - 7.94130791e-12 * T4; } else { - // species 29: CH3CO - species[29] = +6.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + - 4.05334994e-10 * T3 - 2.35876164e-14 * T4; - // species 53: C3KET21 - species[53] = +1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4; + // species 76: IC4H7OOH + species[76] = +1.69234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + + 9.57895028e-10 * T3 - 5.57438304e-14 * T4; + // species 93: XC7H14 + species[93] = +2.10164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + + 1.68040191e-09 * T3 - 9.75892313e-14 * T4; + // species 94: YC7H14 + species[94] = +2.05074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + + 1.70463736e-09 * T3 - 9.90036120e-14 * T4; + // species 95: XC7H13-Z + species[95] = +2.06194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + + 1.59476927e-09 * T3 - 9.26958038e-14 * T4; + // species 103: NEOC5H11O2 + species[103] = +2.05483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + + 1.32989124e-09 * T3 - 7.75131681e-14 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = +3.68128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + + 2.02823475e-09 * T3 - 1.18608345e-13 * T4; } // species with midpoint at T=1393 kelvin @@ -2740,106 +2896,145 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.92459229e-09 * T3 - 1.12625930e-13 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = -1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4; - } else { - // species 34: C2H3O1-2 - species[34] = +6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = +1.24527408e+00 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + - 2.16453512e-09 * T3 + 1.27637295e-13 * T4; - // species 44: C3H5-T - species[44] = +2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + - 4.76906187e-10 * T3 + 2.70398536e-13 * T4; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = +3.70830259e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + + 1.32882237e-08 * T3 - 1.79228730e-12 * T4; + // species 112: IC8H16 + species[112] = -2.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + + 2.60659824e-08 * T3 - 3.90031814e-12 * T4; + // species 115: BC8H17O2 + species[115] = -3.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + + 4.09127625e-08 * T3 - 7.09102547e-12 * T4; + // species 116: CC8H17O2 + species[116] = -1.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + + 3.73480361e-08 * T3 - 6.33999307e-12 * T4; + // species 118: CC8H17O2H + species[118] = -2.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + + 4.09114072e-08 * T3 - 6.88149851e-12 * T4; + // species 120: AC8H16OOH-A + species[120] = -1.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + + 3.56283674e-08 * T3 - 5.79743151e-12 * T4; + // species 125: CC8H16OOH-A + species[125] = -2.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + + 4.02046214e-08 * T3 - 6.81002951e-12 * T4; + // species 136: IC8KETAB + species[136] = -2.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + + 3.95573283e-08 * T3 - 6.48097453e-12 * T4; + // species 141: TC4H9COC2H4S + species[141] = -2.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + + 2.84095909e-08 * T3 - 4.60883988e-12 * T4; } else { - // species 35: CH3COCH3 - species[35] = +9.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + - 7.72794591e-10 * T3 - 4.48367165e-14 * T4; - // species 44: C3H5-T - species[44] = +7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + - 6.18947395e-10 * T3 - 3.58215018e-14 * T4; + // species 74: TC3H6OCHO + species[74] = +1.70371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + + 8.21085347e-10 * T3 - 4.76898429e-14 * T4; + // species 112: IC8H16 + species[112] = +2.56756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + + 1.79195478e-09 * T3 - 1.03613002e-13 * T4; + // species 115: BC8H17O2 + species[115] = +3.09351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + + 2.01544850e-09 * T3 - 1.17398911e-13 * T4; + // species 116: CC8H17O2 + species[116] = +3.09721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + + 2.00907464e-09 * T3 - 1.16989072e-13 * T4; + // species 118: CC8H17O2H + species[118] = +3.34492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + + 2.02432718e-09 * T3 - 1.18013520e-13 * T4; + // species 120: AC8H16OOH-A + species[120] = +3.22733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + + 1.94942256e-09 * T3 - 1.13722419e-13 * T4; + // species 125: CC8H16OOH-A + species[125] = +3.30252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + + 1.91270947e-09 * T3 - 1.11565017e-13 * T4; + // species 136: IC8KETAB + species[136] = +3.47134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + + 1.86805496e-09 * T3 - 1.09255878e-13 * T4; + // species 141: TC4H9COC2H4S + species[141] = +2.44311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + + 1.54307557e-09 * T3 - 8.99661771e-14 * T4; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +1.22337251e+00 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + - 6.96777735e-09 * T3 - 8.99160299e-13 * T4; - // species 41: C3H6 - species[41] = +3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4; - // species 52: IC3H7O2 - species[52] = +1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + - 1.29687136e-08 * T3 - 2.23370569e-12 * T4; - // species 58: IC4H8 - species[58] = +9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + - 5.87267077e-09 * T3 - 6.14435479e-13 * T4; - // species 60: TC4H9O2 - species[60] = +1.08742583e+00 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + - 1.76892535e-08 * T3 - 3.06769606e-12 * T4; - // species 62: IC4H8O2H-I - species[62] = +9.94784793e-01 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + - 1.61370574e-08 * T3 - 2.55904902e-12 * T4; - } else { - // species 36: CH3COCH2 - species[36] = +1.08892477e+01 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + - 6.02834048e-10 * T3 - 3.51533449e-14 * T4; - // species 41: C3H6 - species[41] = +8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4; - // species 52: IC3H7O2 - species[52] = +1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + - 8.87336340e-10 * T3 - 5.17361535e-14 * T4; - // species 58: IC4H8 - species[58] = +1.12258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + - 9.61444458e-10 * T3 - 5.57088057e-14 * T4; - // species 60: TC4H9O2 - species[60] = +1.67061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + - 1.12282473e-09 * T3 - 6.54941386e-14 * T4; - // species 62: IC4H8O2H-I - species[62] = +1.80246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + - 1.06040129e-09 * T3 - 6.20506445e-14 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4; - } else { - // species 38: C2H3CO - species[38] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = +8.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - - 2.72457713e-08 * T3 + 6.06440266e-12 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = +2.33879687e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + + 3.64246453e-09 * T3 - 4.77442715e-13 * T4; + // species 26: C2H3 + species[26] = +1.25329724e+00 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + + 4.18054634e-09 * T3 - 7.01360362e-13 * T4; + // species 85: AC5H9O-C + species[85] = -1.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + + 2.21062909e-08 * T3 - 3.58067814e-12 * T4; + // species 99: ACC6H10 + species[99] = -7.62523956e-01 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + + 2.17987069e-08 * T3 - 3.79061510e-12 * T4; + // species 123: BC8H16OOH-A + species[123] = -3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4; + // species 124: BC8H16OOH-D + species[124] = -3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4; + // species 139: IC8KETDB + species[139] = -2.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + + 4.07840374e-08 * T3 - 6.73818789e-12 * T4; } else { - // species 39: C2H5CO - species[39] = +1.00147418e+01 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + - 1.15290667e-09 * T3 - 7.21263458e-14 * T4; + // species 25: C2H4 + species[25] = +5.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + + 4.71465524e-10 * T3 - 2.72739592e-14 * T4; + // species 26: C2H3 + species[26] = +5.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + + 3.45803379e-10 * T3 - 1.99940490e-14 * T4; + // species 85: AC5H9O-C + species[85] = +1.85587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + + 9.37166339e-10 * T3 - 5.37971701e-14 * T4; + // species 99: ACC6H10 + species[99] = +1.71179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + + 1.21213325e-09 * T3 - 7.02598741e-14 * T4; + // species 123: BC8H16OOH-A + species[123] = +3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4; + // species 124: BC8H16OOH-D + species[124] = +3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4; + // species 139: IC8KETDB + species[139] = +3.47542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + + 1.86098174e-09 * T3 - 1.08799437e-13 * T4; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +1.63417589e+00 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - - 3.24354603e-09 * T3 + 1.23539044e-12 * T4; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = +6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + 1.58330542e-08 * T3 - 2.73952155e-12 * T4; + // species 105: TC4H9CHO + species[105] = -1.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + + 1.82921650e-08 * T3 - 2.72056934e-12 * T4; + // species 107: IC8H18 + species[107] = -4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + 2.92406242e-08 * T3 - 4.43743191e-12 * T4; + // species 108: AC8H17 + species[108] = -3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4; + // species 111: DC8H17 + species[111] = -3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4; } else { - // species 40: IC3H7 - species[40] = +8.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + - 8.47207689e-10 * T3 - 4.92178752e-14 * T4; + // species 72: IC3H5CHO + species[72] = +1.36203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + + 7.36655226e-10 * T3 - 4.20097974e-14 * T4; + // species 105: TC4H9CHO + species[105] = +1.84056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + + 1.14941999e-09 * T3 - 6.68003745e-14 * T4; + // species 107: IC8H18 + species[107] = +2.71373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + + 2.00760372e-09 * T3 - 1.16400580e-13 * T4; + // species 108: AC8H17 + species[108] = +2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4; + // species 111: DC8H17 + species[111] = +2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4; } // species with midpoint at T=1397 kelvin @@ -2883,63 +3078,38 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.78422814e-09 * T3 - 1.03212200e-13 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + - 4.74345565e-09 * T3 - 6.24666084e-13 * T4; - // species 64: TC4H9O2H - species[64] = +1.14505932e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + - 2.10256365e-08 * T3 - 3.56467024e-12 * T4; - // species 71: IC4H6OH - species[71] = +8.63371227e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + - 1.33031052e-08 * T3 - 2.13914975e-12 * T4; - // species 84: CC5H9-B - species[84] = -1.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + - 1.08403555e-08 * T3 - 1.41074687e-12 * T4; - // species 98: YC7H15O2 - species[98] = -1.76194227e-01 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + - 2.80486966e-08 * T3 - 4.66877903e-12 * T4; - // species 110: CC8H17 - species[110] = -9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + - 1.37640528e-08 * T3 - 1.27788396e-12 * T4; - // species 121: AC8H16OOH-B - species[121] = -2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4; - // species 127: DC8H16OOH-B - species[127] = -2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -6.60479235e-01 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + - 2.10237414e-08 * T3 - 3.18960231e-12 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = -1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4; + // species 101: ACC6H9-D + species[101] = -1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4; + // species 119: CC8H17O + species[119] = -3.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + + 3.74315233e-08 * T3 - 6.21723419e-12 * T4; } else { - // species 43: C3H5-S - species[43] = +7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + - 5.93982677e-10 * T3 - 3.43567175e-14 * T4; - // species 64: TC4H9O2H - species[64] = +1.91617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + - 1.14180989e-09 * T3 - 6.67577135e-14 * T4; - // species 71: IC4H6OH - species[71] = +1.40310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + - 8.28785902e-10 * T3 - 4.81545257e-14 * T4; - // species 84: CC5H9-B - species[84] = +1.37488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + - 1.13927710e-09 * T3 - 6.62322892e-14 * T4; - // species 98: YC7H15O2 - species[98] = +2.63777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + - 1.83881800e-09 * T3 - 1.07133205e-13 * T4; - // species 110: CC8H17 - species[110] = +2.51497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + - 1.96873429e-09 * T3 - 1.14193894e-13 * T4; - // species 121: AC8H16OOH-B - species[121] = +3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4; - // species 127: DC8H16OOH-B - species[127] = +3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4; - // species 140: IC3H7COC3H6-T - species[140] = +2.30231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + - 1.60942385e-09 * T3 - 9.38330580e-14 * T4; + // species 100: ACC6H9-A + species[100] = +1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4; + // species 101: ACC6H9-D + species[101] = +1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4; + // species 119: CC8H17O + species[119] = +2.94459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + + 1.90233593e-09 * T3 - 1.10275675e-13 * T4; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = +3.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + + 3.82781054e-09 * T3 - 7.22887951e-13 * T4; + } else { + // species 15: CH2OH + species[15] = +5.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + + 2.84441938e-10 * T3 - 1.62299798e-14 * T4; } // species with midpoint at T=1400 kelvin @@ -2965,332 +3135,160 @@ cp_R(amrex::Real* species, const amrex::Real T) 5.05231706e-10 * T3 - 2.92593257e-14 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: C3H6OOH2-1O2 - species[51] = +2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4; - // species 56: IC4H9 - species[56] = -2.21457835e-01 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + - 9.60200646e-09 * T3 - 1.39021034e-12 * T4; - // species 65: IC4H7O - species[65] = +1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + - 7.06502958e-09 * T3 - 7.51570589e-13 * T4; - // species 77: TC3H6O2CHO - species[77] = +2.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + - 1.38308104e-08 * T3 - 2.04190147e-12 * T4; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -9.59187284e+00 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + + 4.03884956e-08 * T3 - 6.57333725e-12 * T4; } else { - // species 51: C3H6OOH2-1O2 - species[51] = +1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4; - // species 56: IC4H9 - species[56] = +1.21276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + - 1.07141528e-09 * T3 - 6.24184609e-14 * T4; - // species 65: IC4H7O - species[65] = +1.33457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + - 8.38199374e-10 * T3 - 4.83608280e-14 * T4; - // species 77: TC3H6O2CHO - species[77] = +1.85534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + - 9.31518085e-10 * T3 - 5.46345187e-14 * T4; + // species 129: IC8ETERAC + species[129] = +2.74247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + + 1.92815283e-09 * T3 - 1.11818455e-13 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +8.49159986e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + - 2.04499211e-10 * T3 + 8.24254437e-13 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4; } else { - // species 55: SC4H9 - species[55] = +1.16934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + - 1.02631895e-09 * T3 - 5.92826294e-14 * T4; + // species 38: C2H3CO + species[38] = +9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +3.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - - 4.90273974e-09 * T3 + 1.64014891e-12 * T4; - // species 78: CH2CCH2OH - species[78] = +2.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + - 1.71775334e-09 * T3 + 1.42177454e-13 * T4; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4; + // species 130: IC8ETERBD + species[130] = -7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4; } else { - // species 57: TC4H9 - species[57] = +1.05855083e+01 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + - 1.14296173e-09 * T3 - 6.65898835e-14 * T4; - // species 78: CH2CCH2OH - species[78] = +9.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + - 5.75209277e-10 * T3 - 3.29229125e-14 * T4; + // species 128: IC8ETERAB + species[128] = +2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4; + // species 130: IC8ETERBD + species[130] = +2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -2.73021382e-01 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + - 1.00052945e-08 * T3 - 1.27512074e-12 * T4; - // species 80: AC5H10 - species[80] = -2.76630603e-01 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + - 1.19626854e-08 * T3 - 1.69878242e-12 * T4; - // species 83: AC5H9-C - species[83] = -5.80051463e-01 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + - 1.18648559e-08 * T3 - 1.67777526e-12 * T4; - // species 97: YC7H13O-Y2 - species[97] = -7.27101657e-01 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + - 2.60146126e-08 * T3 - 4.12941257e-12 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +2.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + + 8.30965761e-09 * T3 - 1.72932175e-12 * T4; + // species 50: C3H6OOH2-1 + species[50] = +2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4; } else { - // species 66: IC3H7CHO - species[66] = +1.37501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + - 9.78250756e-10 * T3 - 5.68538653e-14 * T4; - // species 80: AC5H10 - species[80] = +1.45614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + - 1.19467870e-09 * T3 - 6.92704808e-14 * T4; - // species 83: AC5H9-C - species[83] = +1.41589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + - 1.10922683e-09 * T3 - 6.43869471e-14 * T4; - // species 97: YC7H13O-Y2 - species[97] = +2.44895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + - 1.38347877e-09 * T3 - 7.93299137e-14 * T4; + // species 27: C2H2 + species[27] = +4.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + + 2.04717964e-10 * T3 - 1.15191740e-14 * T4; + // species 50: C3H6OOH2-1 + species[50] = +1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +2.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + - 2.10796041e-08 * T3 - 3.59960373e-12 * T4; - // species 81: BC5H10 - species[81] = +1.20274147e+00 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + - 5.73514355e-09 * T3 - 3.91266685e-13 * T4; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = +3.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - + 1.04599967e-10 * T3 + 2.41965693e-14 * T4; } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.18969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + - 1.15926594e-09 * T3 - 6.80225413e-14 * T4; - // species 81: BC5H10 - species[81] = +1.39945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + - 1.21260230e-09 * T3 - 7.02518457e-14 * T4; + // species 8: CO + species[8] = +3.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + + 4.41403098e-11 * T3 - 2.12862228e-15 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +1.69099899e+00 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + - 7.00961522e-09 * T3 - 7.23262828e-13 * T4; - // species 92: YC7H15 - species[92] = +1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + - 5.82888256e-09 * T3 + 3.54427314e-14 * T4; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +3.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - + 2.34112635e-08 * T3 + 6.79995937e-12 * T4; } else { - // species 70: IC4H7OH - species[70] = +1.35043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + - 9.18717641e-10 * T3 - 5.28435302e-14 * T4; - // species 92: YC7H15 - species[92] = +2.04581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + - 1.84129611e-09 * T3 - 1.07133806e-13 * T4; + // species 102: NEOC5H11 + species[102] = +2.03101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + + 1.23982682e-09 * T3 - 7.36407564e-14 * T4; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = +6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + - 1.58330542e-08 * T3 - 2.73952155e-12 * T4; - // species 105: TC4H9CHO - species[105] = -1.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + - 1.82921650e-08 * T3 - 2.72056934e-12 * T4; - // species 107: IC8H18 - species[107] = -4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + - 2.92406242e-08 * T3 - 4.43743191e-12 * T4; - // species 108: AC8H17 - species[108] = -3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4; - // species 111: DC8H17 - species[111] = -3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4; + // species with midpoint at T=1462 kelvin + if (T < 1462) { + // species 19: CH4 + species[19] = +3.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - + 1.46871253e-08 * T3 + 3.43791152e-12 * T4; + // species 86: CC5H9O-B + species[86] = +3.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - + 1.04919571e-08 * T3 + 3.89181602e-12 * T4; } else { - // species 72: IC3H5CHO - species[72] = +1.36203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + - 7.36655226e-10 * T3 - 4.20097974e-14 * T4; - // species 105: TC4H9CHO - species[105] = +1.84056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + - 1.14941999e-09 * T3 - 6.68003745e-14 * T4; - // species 107: IC8H18 - species[107] = +2.71373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + - 2.00760372e-09 * T3 - 1.16400580e-13 * T4; - // species 108: AC8H17 - species[108] = +2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4; - // species 111: DC8H17 - species[111] = +2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4; + // species 19: CH4 + species[19] = +4.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + + 4.19577604e-10 * T3 - 2.47508050e-14 * T4; + // species 86: CC5H9O-B + species[86] = +2.16481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + + 1.04533712e-09 * T3 - 6.21435998e-14 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = +3.70830259e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + - 1.32882237e-08 * T3 - 1.79228730e-12 * T4; - // species 112: IC8H16 - species[112] = -2.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + - 2.60659824e-08 * T3 - 3.90031814e-12 * T4; - // species 115: BC8H17O2 - species[115] = -3.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + - 4.09127625e-08 * T3 - 7.09102547e-12 * T4; - // species 116: CC8H17O2 - species[116] = -1.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + - 3.73480361e-08 * T3 - 6.33999307e-12 * T4; - // species 118: CC8H17O2H - species[118] = -2.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + - 4.09114072e-08 * T3 - 6.88149851e-12 * T4; - // species 120: AC8H16OOH-A - species[120] = -1.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + - 3.56283674e-08 * T3 - 5.79743151e-12 * T4; - // species 125: CC8H16OOH-A - species[125] = -2.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + - 4.02046214e-08 * T3 - 6.81002951e-12 * T4; - // species 136: IC8KETAB - species[136] = -2.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + - 3.95573283e-08 * T3 - 6.48097453e-12 * T4; - // species 141: TC4H9COC2H4S - species[141] = -2.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + - 2.84095909e-08 * T3 - 4.60883988e-12 * T4; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = +3.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - + 5.12019281e-09 * T3 + 1.27133795e-12 * T4; } else { - // species 74: TC3H6OCHO - species[74] = +1.70371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + - 8.21085347e-10 * T3 - 4.76898429e-14 * T4; - // species 112: IC8H16 - species[112] = +2.56756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + - 1.79195478e-09 * T3 - 1.03613002e-13 * T4; - // species 115: BC8H17O2 - species[115] = +3.09351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + - 2.01544850e-09 * T3 - 1.17398911e-13 * T4; - // species 116: CC8H17O2 - species[116] = +3.09721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + - 2.00907464e-09 * T3 - 1.16989072e-13 * T4; - // species 118: CC8H17O2H - species[118] = +3.34492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + - 2.02432718e-09 * T3 - 1.18013520e-13 * T4; - // species 120: AC8H16OOH-A - species[120] = +3.22733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + - 1.94942256e-09 * T3 - 1.13722419e-13 * T4; - // species 125: CC8H16OOH-A - species[125] = +3.30252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + - 1.91270947e-09 * T3 - 1.11565017e-13 * T4; - // species 136: IC8KETAB - species[136] = +3.47134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + - 1.86805496e-09 * T3 - 1.09255878e-13 * T4; - // species 141: TC4H9COC2H4S - species[141] = +2.44311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + - 1.54307557e-09 * T3 - 8.99661771e-14 * T4; + // species 10: CH2O + species[10] = +4.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + + 2.76025879e-10 * T3 - 1.60998042e-14 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = +2.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + - 1.33952154e-08 * T3 - 2.11053409e-12 * T4; - // species 93: XC7H14 - species[93] = -1.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + - 1.94284948e-08 * T3 - 2.88886542e-12 * T4; - // species 94: YC7H14 - species[94] = -8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + - 1.68934048e-08 * T3 - 2.37201987e-12 * T4; - // species 95: XC7H13-Z - species[95] = -1.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + - 1.93900770e-08 * T3 - 2.88082382e-12 * T4; - // species 103: NEOC5H11O2 - species[103] = -3.91775516e-01 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + - 2.26724856e-08 * T3 - 3.78445370e-12 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -6.84583036e-01 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + - 4.54471879e-08 * T3 - 7.94130791e-12 * T4; - } else { - // species 76: IC4H7OOH - species[76] = +1.69234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + - 9.57895028e-10 * T3 - 5.57438304e-14 * T4; - // species 93: XC7H14 - species[93] = +2.10164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + - 1.68040191e-09 * T3 - 9.75892313e-14 * T4; - // species 94: YC7H14 - species[94] = +2.05074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + - 1.70463736e-09 * T3 - 9.90036120e-14 * T4; - // species 95: XC7H13-Z - species[95] = +2.06194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + - 1.59476927e-09 * T3 - 9.26958038e-14 * T4; - // species 103: NEOC5H11O2 - species[103] = +2.05483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + - 1.32989124e-09 * T3 - 7.75131681e-14 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = +3.68128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + - 2.02823475e-09 * T3 - 1.18608345e-13 * T4; - } - - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -2.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + - 5.09554570e-09 * T3 - 7.28789092e-13 * T4; - } else { - // species 87: CH3CHCHO - species[87] = +8.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + - 1.53249728e-09 * T3 - 9.86441542e-14 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = -1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4; - // species 101: ACC6H9-D - species[101] = -1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4; - // species 119: CC8H17O - species[119] = -3.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + - 3.74315233e-08 * T3 - 6.21723419e-12 * T4; + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = -1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4; } else { - // species 100: ACC6H9-A - species[100] = +1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4; - // species 101: ACC6H9-D - species[101] = +1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4; - // species 119: CC8H17O - species[119] = +2.94459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + - 1.90233593e-09 * T3 - 1.10275675e-13 * T4; + // species 34: C2H3O1-2 + species[34] = +6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +3.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - - 2.34112635e-08 * T3 + 6.79995937e-12 * T4; + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +2.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - + 3.41046916e-09 * T3 + 9.94691038e-13 * T4; } else { - // species 102: NEOC5H11 - species[102] = +2.03101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + - 1.23982682e-09 * T3 - 7.36407564e-14 * T4; + // species 16: CH3O + species[16] = +4.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + + 3.61994570e-10 * T3 - 2.09253541e-14 * T4; } - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4; - // species 130: IC8ETERBD - species[130] = -7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +3.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - + 2.39478268e-09 * T3 + 5.06894554e-13 * T4; + // species 14: OCHO + species[14] = +1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4; } else { - // species 128: IC8ETERAB - species[128] = +2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4; - // species 130: IC8ETERBD - species[130] = +2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4; + // species 11: HCO + species[11] = +3.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + + 1.97328644e-10 * T3 - 1.16538616e-14 * T4; + // species 14: OCHO + species[14] = +6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -9.59187284e+00 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + - 4.03884956e-08 * T3 - 6.57333725e-12 * T4; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4; } else { - // species 129: IC8ETERAC - species[129] = +2.74247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + - 1.92815283e-09 * T3 - 1.11818455e-13 * T4; + // species 4: OH + species[4] = +2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4; } } @@ -3304,12 +3302,10 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H species[0] = +2.547163000000000e+04 * invT + 2.960117600000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -3446,99 +3442,159 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.452644480000000e+03 * invT + 8.746285399999998e-01 - - 3.418962260000000e+00 * logT - 1.596279005000000e-04 * T + - 5.138211950000001e-08 * T2 - 3.036729116666666e-11 * T3 + - 5.009773950000000e-15 * T4; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -3.511227390000000e+03 * invT - 4.317777982000000e+01 + + 2.728112120000000e+00 * logT - 1.901772415000000e-02 * T + + 3.279702200000000e-06 * T2 - 4.246288083333333e-10 * T3 + + 3.643945460000000e-14 * T4; } else { - // species 4: OH - species[4] = +3.699497200000000e+03 * invT - 2.933807850000000e+00 - - 2.853760400000000e+00 * logT - 5.149716700000000e-04 * T + - 3.877774616666667e-08 * T2 - 1.614589200000000e-12 * T3 + - 1.578799235000000e-17 * T4; + // species 87: CH3CHCHO + species[87] = -8.344560620000000e+03 * invT + 3.004296920000000e+01 - + 8.277720900000000e+00 * logT - 9.784359400000000e-03 * T + + 1.412625148333334e-06 * T2 - 1.277081066666667e-10 * T3 + + 4.932207710000000e-15 * T4; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = -1.428690540000000e+04 * invT - 2.142415620000000e+00 - - 3.190363520000000e+00 * logT - 4.472099860000000e-04 * T + - 5.415459383333333e-09 * T2 + 8.716663916666667e-12 * T3 - - 1.209828465000000e-15 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = -6.585773070000000e+03 * invT + 1.894835706000000e+01 - + 8.353522460000001e+00 * logT + 2.043698635000000e-03 * T - + 6.070299233333333e-06 * T2 + 2.270480941666667e-09 * T3 - + 3.032201330000000e-13 * T4; } else { - // species 8: CO - species[8] = -1.427185390000000e+04 * invT - 2.605082870000000e+00 - - 3.112168900000000e+00 * logT - 5.797414150000000e-04 * T + - 5.641339366666666e-08 * T2 - 3.678359150000000e-12 * T3 + - 1.064311140000000e-16 * T4; + // species 39: C2H5CO + species[39] = -1.004303050000000e+04 * invT + 3.887183510000000e+01 - + 1.001474180000000e+01 * logT - 8.076398049999999e-03 * T + + 1.104960203333333e-06 * T2 - 9.607555583333333e-11 * T3 + + 3.606317290000000e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = -4.841628300000000e+04 * invT - 6.232105510000000e+00 - - 2.579304900000000e+00 * logT - 4.123424935000000e-03 * T + - 1.071193411666667e-06 * T2 - 2.121975200000000e-10 * T3 + - 2.060152215000000e-14 * T4; - // species 49: C3H5O - species[49] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - - 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + - 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + - 2.099272810000000e-14 * T4; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = -4.556257960000000e+02 * invT - 4.012915100000001e+00 - + 3.804975900000000e+00 * logT - 4.903923300000000e-03 * T + + 6.515677066666667e-08 * T2 + 1.858938350000000e-10 * T3 - + 3.216554100000000e-14 * T4; } else { - // species 9: CO2 - species[9] = -4.931789530000000e+04 * invT + 1.037242321000000e+01 - - 5.189530180000000e+00 * logT - 1.030032380000000e-03 * T + - 1.222625540000000e-07 * T2 - 9.750364499999999e-12 * T3 + - 3.458646075000000e-16 * T4; - // species 49: C3H5O - species[49] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - - 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + - 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + - 1.692789615000000e-15 * T4; + // species 18: CH3O2 + species[18] = -1.834360550000000e+03 * invT + 1.377271346000000e+01 - + 6.347188010000000e+00 * logT - 3.960446790000000e-03 * T + + 4.610031883333333e-07 * T2 - 3.628005258333333e-11 * T3 + + 1.274923810000000e-15 * T4; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = -1.411883970000000e+04 * invT - 5.093660359999999e+00 - - 3.007541970000000e+00 * logT - 1.523647480000000e-03 * T - - 8.751820766666666e-07 * T2 + 4.266827341666667e-10 * T3 - - 6.356689749999999e-14 * T4; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = -1.740337530000000e+04 * invT - 8.770443060000000e+00 - + 2.838800240000000e+00 * logT - 9.304812450000000e-03 * T + + 1.413609020000000e-06 * T2 - 8.365620916666667e-11 * T3 - + 8.580621450000000e-15 * T4; } else { - // species 10: CH2O - species[10] = -1.492872580000000e+04 * invT + 2.955428469999999e+00 - - 4.020683940000000e+00 * logT - 2.549517085000000e-03 * T + - 2.940508000000000e-07 * T2 - 2.300215658333333e-11 * T3 + - 8.049902100000000e-16 * T4; + // species 17: CH3O2H + species[17] = -1.985121740000000e+04 * invT + 3.050415199000000e+01 - + 8.804092890000000e+00 * logT - 4.047136090000000e-03 * T + + 4.764054566666667e-07 * T2 - 3.778081283333333e-11 * T3 + + 1.334903535000000e-15 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +4.038599010000000e+03 * invT - 1.137932000000000e+00 - - 3.810499650000000e+00 * logT - 4.066349125000000e-04 * T - - 5.219411683333333e-07 * T2 + 1.995652233333333e-10 * T3 - - 2.534472770000000e-14 * T4; - // species 14: OCHO - species[14] = -2.022536470000000e+04 * invT - 1.608518018000000e+01 - - 1.352134520000000e+00 * logT - 7.504100200000000e-03 * T + - 1.831602350000000e-06 * T2 - 3.113998666666667e-10 * T3 + - 2.405072490000000e-14 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = -1.735993830000000e+04 * invT - 7.820155210000001e+00 - + 3.960593090000000e+00 * logT - 5.300113950000000e-03 * T + + 8.761889183333333e-07 * T2 - 8.476393833333333e-11 * T3 + + 1.437438010000000e-15 * T4; } else { - // species 11: HCO - species[11] = +3.974096840000000e+03 * invT - 2.804452920000000e+00 - - 3.441481640000000e+00 * logT - 1.760788595000000e-03 * T + - 2.068935300000000e-07 * T2 - 1.644405366666667e-11 * T3 + - 5.826930800000000e-16 * T4; - // species 14: OCHO - species[14] = -2.176984660000000e+04 * invT + 1.414203476000000e+01 - - 6.126287820000000e+00 * logT - 1.878014660000000e-03 * T + - 2.366839200000000e-07 * T2 - 1.970243333333333e-11 * T3 + - 7.208382549999999e-16 * T4; + // species 13: O2CHO + species[13] = -1.870276180000000e+04 * invT + 1.373622351000000e+01 - + 7.240751390000000e+00 * logT - 2.316564755000000e-03 * T + + 2.728233250000000e-07 * T2 - 2.164222441666667e-11 * T3 + + 7.648234950000000e-16 * T4; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + species[29] = -3.025465320000000e+03 * invT - 1.150519000000000e+01 - + 2.528841500000000e+00 * logT - 6.857608650000000e-03 * T + + 7.143457933333334e-07 * T2 + 6.430702316666667e-11 * T3 - + 2.419181900000000e-14 * T4; + // species 53: C3KET21 + species[53] = -3.867109750000000e+04 * invT - 5.420753270000001e+00 - + 4.556863670000000e+00 * logT - 1.785384185000000e-02 * T + + 3.245200900000000e-06 * T2 - 3.922461925000000e-10 * T3 + + 1.848769035000000e-14 * T4; + } else { + // species 29: CH3CO + species[29] = -4.766904010000000e+03 * invT + 1.539984431000000e+01 - + 6.566824660000000e+00 * logT - 3.776543345000000e-03 * T + + 4.332779733333333e-07 * T2 - 3.377791616666667e-11 * T3 + + 1.179380820000000e-15 * T4; + // species 53: C3KET21 + species[53] = -4.306579750000000e+04 * invT + 6.694836450000000e+01 - + 1.563777760000000e+01 * logT - 7.202967100000000e-03 * T + + 8.480134700000000e-07 * T2 - 6.725634325000000e-11 * T3 + + 2.376478250000000e-15 * T4; + } + + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +4.047809800000000e+03 * invT - 9.069733290000000e+00 - + 3.043001810000000e+00 * logT - 1.456381295000000e-02 * T + + 6.689779766666666e-07 * T2 + 4.085616450000000e-10 * T3 - + 8.200744550000000e-14 * T4; + // species 78: CH2CCH2OH + species[78] = +1.179356150000000e+04 * invT - 1.232600806000000e+01 - + 2.884225440000000e+00 * logT - 1.212140355000000e-02 * T + + 1.902537800000000e-06 * T2 - 1.431461116666667e-10 * T3 - + 7.108872700000000e-15 * T4; + } else { + // species 57: TC4H9 + species[57] = +3.183111890000000e+02 * invT + 4.265263410000000e+01 - + 1.058550830000000e+01 * logT - 1.059460275000000e-02 * T + + 1.219447266666667e-06 * T2 - 9.524681083333334e-11 * T3 + + 3.329494175000000e-15 * T4; + // species 78: CH2CCH2OH + species[78] = +9.132128839999999e+03 * invT + 3.220831357000000e+01 - + 9.707020269999999e+00 * logT - 5.698633000000000e-03 * T + + 6.299899366666667e-07 * T2 - 4.793410641666666e-11 * T3 + + 1.646145625000000e-15 * T4; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +9.207528890000000e+03 * invT - 1.675063231000000e+01 - + 1.634175890000000e+00 * logT - 1.200856860000000e-02 * T + + 7.880134450000000e-07 * T2 + 2.702955025000000e-10 * T3 - + 6.176952200000000e-14 * T4; + } else { + // species 40: IC3H7 + species[40] = +6.180733670000000e+03 * invT + 2.734513717000000e+01 - + 8.147052170000000e+00 * logT - 7.936355300000000e-03 * T + + 9.076859016666667e-07 * T2 - 7.060064075000000e-11 * T3 + + 2.460893760000000e-15 * T4; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = -2.180788500000000e+04 * invT - 1.473174335000000e+01 - + 1.770600350000000e+00 * logT - 9.223758049999999e-03 * T + + 1.206896936666667e-06 * T2 - 1.953038008333333e-11 * T3 - + 1.677719455000000e-14 * T4; + } else { + // species 28: CH3CHO + species[28] = -2.398072790000000e+04 * invT + 1.973367386000000e+01 - + 6.985188660000000e+00 * logT - 4.839488935000000e-03 * T + + 5.530699233333333e-07 * T2 - 4.300215841666667e-11 * T3 + + 1.498629515000000e-15 * T4; } // species with midpoint at T=1378 kelvin @@ -3566,104 +3622,289 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.984645105000000e-15 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = -1.735993830000000e+04 * invT - 7.820155210000001e+00 - - 3.960593090000000e+00 * logT - 5.300113950000000e-03 * T + - 8.761889183333333e-07 * T2 - 8.476393833333333e-11 * T3 + - 1.437438010000000e-15 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = -4.841628300000000e+04 * invT - 6.232105510000000e+00 - + 2.579304900000000e+00 * logT - 4.123424935000000e-03 * T + + 1.071193411666667e-06 * T2 - 2.121975200000000e-10 * T3 + + 2.060152215000000e-14 * T4; + // species 49: C3H5O + species[49] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - + 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + + 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + + 2.099272810000000e-14 * T4; } else { - // species 13: O2CHO - species[13] = -1.870276180000000e+04 * invT + 1.373622351000000e+01 - - 7.240751390000000e+00 * logT - 2.316564755000000e-03 * T + - 2.728233250000000e-07 * T2 - 2.164222441666667e-11 * T3 + - 7.648234950000000e-16 * T4; + // species 9: CO2 + species[9] = -4.931789530000000e+04 * invT + 1.037242321000000e+01 - + 5.189530180000000e+00 * logT - 1.030032380000000e-03 * T + + 1.222625540000000e-07 * T2 - 9.750364499999999e-12 * T3 + + 3.458646075000000e-16 * T4; + // species 49: C3H5O + species[49] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - + 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + + 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + + 1.692789615000000e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = -2.831401900000000e+03 * invT - 5.932039050000000e+00 - - 3.056742280000000e+00 * logT - 5.966781700000000e-03 * T + - 1.454168838333333e-06 * T2 - 3.189842116666666e-10 * T3 + - 3.614439755000000e-14 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = +6.388329560000000e+03 * invT - 2.359750061400000e+01 - + 8.491599860000000e-01 * logT - 1.910426600000000e-02 * T + + 2.493779950000000e-06 * T2 - 1.704160091666667e-11 * T3 - + 4.121272185000000e-14 * T4; } else { - // species 15: CH2OH - species[15] = -3.614755400000000e+03 * invT + 8.911538759999999e+00 - - 5.418759130000000e+00 * logT - 2.830926220000000e-03 * T + - 3.124518933333333e-07 * T2 - 2.370349483333333e-11 * T3 + - 8.114989900000001e-16 * T4; + // species 55: SC4H9 + species[55] = +1.963824290000000e+03 * invT + 4.785609760000000e+01 - + 1.169343040000000e+01 * logT - 9.820114350000001e-03 * T + + 1.108844195000000e-06 * T2 - 8.552657916666665e-11 * T3 + + 2.964131470000000e-15 * T4; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +9.459397080000000e+02 * invT - 1.060717667000000e+01 - - 2.230580230000000e+00 * logT - 4.265892930000000e-03 * T - - 1.702777066666667e-07 * T2 + 2.842057633333333e-10 * T3 - - 4.973455190000000e-14 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + species[35] = -2.783487270000000e+04 * invT - 1.912298742000000e+01 - + 1.245274080000000e+00 * logT - 1.498801275000000e-02 * T + + 2.333777683333333e-06 * T2 - 1.803779266666667e-10 * T3 - + 6.381864749999999e-15 * T4; + // species 44: C3H5-T + species[44] = +2.960025350000000e+04 * invT - 1.269940196000000e+01 - + 2.179166440000000e+00 * logT - 1.019133115000000e-02 * T + + 1.319023056666667e-06 * T2 - 3.974218225000000e-11 * T3 - + 1.351992680000000e-14 * T4; } else { - // species 16: CH3O - species[16] = -2.992088810000000e+02 * invT + 6.225272120000000e+00 - - 4.647870190000000e+00 * logT - 3.454153415000000e-03 * T + - 3.906746266666666e-07 * T2 - 3.016621416666667e-11 * T3 + - 1.046267705000000e-15 * T4; + // species 35: CH3COCH3 + species[35] = -3.118622630000000e+04 * invT + 3.578808869000000e+01 - + 9.626743790000001e+00 * logT - 7.275962250000000e-03 * T + + 8.295824283333333e-07 * T2 - 6.439954925000000e-11 * T3 + + 2.241835825000000e-15 * T4; + // species 44: C3H5-T + species[44] = +2.739821080000000e+04 * invT + 2.172278993000000e+01 - + 7.374924430000000e+00 * logT - 5.875503050000000e-03 * T + + 6.667021383333334e-07 * T2 - 5.157894958333333e-11 * T3 + + 1.791075090000000e-15 * T4; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = -1.740337530000000e+04 * invT - 8.770443060000000e+00 - - 2.838800240000000e+00 * logT - 9.304812450000000e-03 * T + - 1.413609020000000e-06 * T2 - 8.365620916666667e-11 * T3 - - 8.580621450000000e-15 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = -1.109230140000000e+04 * invT - 2.060654477970000e+01 - + 4.786232030000000e-02 * logT - 1.202845635000000e-02 * T + + 1.919265200000000e-06 * T2 - 2.072218650000000e-10 * T3 + + 8.917197200000000e-15 * T4; } else { - // species 17: CH3O2H - species[17] = -1.985121740000000e+04 * invT + 3.050415199000000e+01 - - 8.804092890000000e+00 * logT - 4.047136090000000e-03 * T + - 4.764054566666667e-07 * T2 - 3.778081283333333e-11 * T3 + - 1.334903535000000e-15 * T4; + // species 23: C2H6 + species[23] = -1.357512260000000e+04 * invT + 1.892052640000000e+01 - + 6.059726300000000e+00 * logT - 6.519141850000000e-03 * T + + 7.468399033333334e-07 * T2 - 5.814684125000000e-11 * T3 + + 2.028031765000000e-15 * T4; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = -4.556257960000000e+02 * invT - 4.012915100000001e+00 - - 3.804975900000000e+00 * logT - 4.903923300000000e-03 * T + - 6.515677066666667e-08 * T2 + 1.858938350000000e-10 * T3 - - 3.216554100000000e-14 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = -2.145123340000000e+04 * invT - 1.825908431000000e+01 - + 1.690998990000000e+00 * logT - 2.135844455000000e-02 * T + + 4.154694916666667e-06 * T2 - 5.841346016666666e-10 * T3 + + 3.616314140000000e-14 * T4; + // species 92: YC7H15 + species[92] = -5.785125130000000e+03 * invT - 2.325685244000000e+01 - + 1.308971060000000e+00 * logT - 3.480682210000000e-02 * T + + 5.519167616666666e-06 * T2 - 4.857402133333334e-10 * T3 - + 1.772136570000000e-15 * T4; } else { - // species 18: CH3O2 - species[18] = -1.834360550000000e+03 * invT + 1.377271346000000e+01 - - 6.347188010000000e+00 * logT - 3.960446790000000e-03 * T + - 4.610031883333333e-07 * T2 - 3.628005258333333e-11 * T3 + - 1.274923810000000e-15 * T4; + // species 70: IC4H7OH + species[70] = -2.582556880000000e+04 * invT + 5.796891340000000e+01 - + 1.350434190000000e+01 * logT - 8.932348400000000e-03 * T + + 9.988406183333333e-07 * T2 - 7.655980341666667e-11 * T3 + + 2.642176510000000e-15 * T4; + // species 92: YC7H15 + species[92] = -1.349787740000000e+04 * invT + 1.022793735000000e+02 - + 2.045814710000000e+01 * logT - 1.715381805000000e-02 * T + + 1.968377250000000e-06 * T2 - 1.534413425000000e-10 * T3 + + 5.356690300000000e-15 * T4; } - // species with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - species[19] = -1.014240990000000e+04 * invT + 2.493364240000000e+00 - - 3.721130200000000e+00 * logT + 1.251466445000000e-03 * T - - 3.170775566666666e-06 * T2 + 1.223927108333333e-09 * T3 - - 1.718955760000000e-13 * T4; - // species 86: CC5H9O-B - species[86] = -1.826298800000000e+03 * invT - 3.112742390000000e+01 - - 3.193772600000000e+00 * logT - 2.183600245000000e-02 * T + - 1.163929220000000e-06 * T2 + 8.743297583333333e-10 * T3 - - 1.945908010000000e-13 * T4; - } else { - // species 19: CH4 - species[19] = -1.138357040000000e+04 * invT + 8.771790360000001e+00 - - 4.096176530000000e+00 * logT - 3.721654225000000e-03 * T + - 4.397865000000000e-07 * T2 - 3.496480033333333e-11 * T3 + - 1.237540250000000e-15 * T4; - // species 86: CC5H9O-B - species[86] = -9.811130590000001e+03 * invT + 9.235807360000000e+01 - - 2.164817950000000e+01 * logT - 9.020308649999999e-03 * T + - 1.083637896666667e-06 * T2 - 8.711142666666667e-11 * T3 + - 3.107179990000000e-15 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = -2.247874950000000e+04 * invT - 2.010873964000000e+01 - + 2.394244260000000e+00 * logT - 3.382862745000000e-02 * T + + 8.618061366666666e-06 * T2 - 1.756633675000000e-09 * T3 + + 1.799801865000000e-13 * T4; + // species 81: BC5H10 + species[81] = -8.152123350000000e+03 * invT - 1.895651643000000e+01 - + 1.202741470000000e+00 * logT - 2.394360535000000e-02 * T + + 4.135746100000000e-06 * T2 - 4.779286291666666e-10 * T3 + + 1.956333425000000e-14 * T4; + } else { + // species 68: IC4H8OOH-IO2 + species[68] = -2.926648890000000e+04 * invT + 1.039510388000000e+02 - + 2.189695810000000e+01 * logT - 1.048189370000000e-02 * T + + 1.224441500000000e-06 * T2 - 9.660549499999999e-11 * T3 + + 3.401127065000000e-15 * T4; + // species 81: BC5H10 + species[81] = -1.315769430000000e+04 * invT + 6.440292909999999e+01 - + 1.399454430000000e+01 * logT - 1.147232910000000e-02 * T + + 1.304323588333333e-06 * T2 - 1.010501916666667e-10 * T3 + + 3.512592285000000e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + species[51] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - + 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + + 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + + 1.843936935000000e-13 * T4; + // species 56: IC4H9 + species[56] = +6.761536370000000e+03 * invT - 2.670157983500000e+01 + + 2.214578350000000e-01 * logT - 2.318781620000000e-02 * T + + 4.804715333333333e-06 * T2 - 8.001672050000000e-10 * T3 + + 6.951051700000000e-14 * T4; + // species 65: IC4H7O + species[65] = +4.869792330000000e+03 * invT - 1.770659303000000e+01 - + 1.747006870000000e+00 * logT - 2.038917180000000e-02 * T + + 4.079170716666667e-06 * T2 - 5.887524650000000e-10 * T3 + + 3.757852945000000e-14 * T4; + // species 77: TC3H6O2CHO + species[77] = -2.273941540000000e+04 * invT - 1.789629257000000e+01 - + 2.178833830000000e+00 * logT - 2.707979160000000e-02 * T + + 6.390598100000000e-06 * T2 - 1.152567533333333e-09 * T3 + + 1.020950735000000e-13 * T4; + } else { + // species 51: C3H6OOH2-1O2 + species[51] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - + 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + + 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + + 2.604385200000000e-15 * T4; + // species 56: IC4H9 + species[56] = +2.119520510000000e+03 * invT + 5.300042080000000e+01 - + 1.212769300000000e+01 * logT - 9.934474699999999e-03 * T + + 1.143228340000000e-06 * T2 - 8.928460666666668e-11 * T3 + + 3.120923045000000e-15 * T4; + // species 65: IC4H7O + species[65] = +6.114436439999999e+02 * invT + 5.702764530000000e+01 - + 1.334576150000000e+01 * logT - 8.060929400000000e-03 * T + + 9.072940049999999e-07 * T2 - 6.984994783333334e-11 * T3 + + 2.418041400000000e-15 * T4; + // species 77: TC3H6O2CHO + species[77] = -2.854471910000000e+04 * invT + 8.680211100000000e+01 - + 1.855344430000000e+01 * logT - 8.438719450000000e-03 * T + + 9.845882750000000e-07 * T2 - 7.762650708333333e-11 * T3 + + 2.731725935000000e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +1.342840280000000e+04 * invT - 1.585161943000000e+01 - + 1.327302170000000e+00 * logT - 8.832837650000000e-03 * T + + 1.024877596666667e-06 * T2 + 2.509528883333333e-11 * T3 - + 2.193088875000000e-14 * T4; + // species 33: C2H5O2 + species[33] = -4.585889920000000e+03 * invT - 1.246232557000000e+01 - + 2.586303330000000e+00 * logT - 1.309181810000000e-02 * T + + 2.805103216666667e-06 * T2 - 5.072910791666667e-10 * T3 + + 4.786510200000000e-14 * T4; + // species 61: IC4H9O2 + species[61] = -1.184824500000000e+04 * invT - 2.220096187000000e+01 - + 1.214342930000000e+00 * logT - 2.726941555000000e-02 * T + + 6.116693216666667e-06 * T2 - 1.117758683333333e-09 * T3 + + 1.058708965000000e-13 * T4; + // species 69: IC4KETII + species[69] = -3.827479560000000e+04 * invT - 2.580620736000000e+01 - + 1.155016140000000e+00 * logT - 3.053111725000000e-02 * T + + 7.495188716666667e-06 * T2 - 1.420955450000000e-09 * T3 + + 1.329743010000000e-13 * T4; + } else { + // species 24: C2H5 + species[24] = +1.150654990000000e+04 * invT + 1.438436161000000e+01 - + 5.887843900000000e+00 * logT - 5.153839650000000e-03 * T + + 5.780739933333333e-07 * T2 - 4.437493808333333e-11 * T3 + + 1.532563255000000e-15 * T4; + // species 33: C2H5O2 + species[33] = -6.787487030000000e+03 * invT + 2.708841049000000e+01 - + 8.776413290000001e+00 * logT - 5.938358150000000e-03 * T + + 6.461384166666667e-07 * T2 - 4.860089616666667e-11 * T3 + + 1.655033620000000e-15 * T4; + // species 61: IC4H9O2 + species[61] = -1.723293040000000e+04 * invT + 7.250436300000000e+01 - + 1.597412210000000e+01 * logT - 1.067673700000000e-02 * T + + 1.231668508333333e-06 * T2 - 9.635367583333334e-11 * T3 + + 3.372040230000000e-15 * T4; + // species 69: IC4KETII + species[69] = -4.468848360000000e+04 * invT + 9.123106430000000e+01 - + 1.951430590000000e+01 * logT - 9.118869750000000e-03 * T + + 1.064847676666667e-06 * T2 - 8.400130916666666e-11 * T3 + + 2.957201750000000e-15 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = -6.594193240000000e+03 * invT - 1.933035079000000e+01 - + 1.223372510000000e+00 * logT - 1.622733710000000e-02 * T + + 3.559041966666666e-06 * T2 - 5.806481125000000e-10 * T3 + + 4.495801495000000e-14 * T4; + // species 41: C3H6 + species[41] = +1.177601320000000e+03 * invT - 2.150575815600000e+01 - + 3.946154440000000e-01 * logT - 1.445538310000000e-02 * T + + 2.581446800000000e-06 * T2 - 3.240118408333333e-10 * T3 + + 1.689451760000000e-14 * T4; + // species 52: IC3H7O2 + species[52] = -1.025879800000000e+04 * invT - 1.873423261000000e+01 - + 1.499416390000000e+00 * logT - 2.215406025000000e-02 * T + + 5.373574266666667e-06 * T2 - 1.080726133333333e-09 * T3 + + 1.116852845000000e-13 * T4; + // species 58: IC4H8 + species[58] = -3.954520130000000e+03 * invT - 1.889534702700000e+01 - + 9.384331730000000e-01 * logT - 1.952736435000000e-02 * T + + 3.607285800000000e-06 * T2 - 4.893892308333333e-10 * T3 + + 3.072177395000000e-14 * T4; + // species 60: TC4H9O2 + species[60] = -1.494566400000000e+04 * invT - 1.909977047000000e+01 - + 1.087425830000000e+00 * logT - 2.913903545000000e-02 * T + + 7.221544950000000e-06 * T2 - 1.474104458333333e-09 * T3 + + 1.533848030000000e-13 * T4; + // species 62: IC4H8O2H-I + species[62] = -4.080290570000000e+03 * invT - 2.490030320700000e+01 - + 9.947847930000000e-01 * logT - 2.946061200000000e-02 * T + + 7.086703750000000e-06 * T2 - 1.344754783333333e-09 * T3 + + 1.279524510000000e-13 * T4; + } else { + // species 36: CH3COCH2 + species[36] = -1.007414640000000e+04 * invT + 4.269357990000000e+01 - + 1.088924770000000e+01 * logT - 5.577033750000000e-03 * T + + 6.425279750000000e-07 * T2 - 5.023617066666667e-11 * T3 + + 1.757667245000000e-15 * T4; + // species 41: C3H6 + species[41] = -1.767493030000000e+03 * invT + 2.803202638000000e+01 - + 8.015959580000001e+00 * logT - 6.851181700000000e-03 * T + + 7.770828883333333e-07 * T2 - 6.010453350000000e-11 * T3 + + 2.086850630000000e-15 * T4; + // species 52: IC3H7O2 + species[52] = -1.441098550000000e+04 * invT + 5.615597060000000e+01 - + 1.324934930000000e+01 * logT - 8.204109500000001e-03 * T + + 9.457201033333333e-07 * T2 - 7.394469499999999e-11 * T3 + + 2.586807675000000e-15 * T4; + // species 58: IC4H8 + species[58] = -7.906178990000000e+03 * invT + 4.786702180000000e+01 - + 1.122583300000000e+01 * logT - 9.089789900000001e-03 * T + + 1.033914320000000e-06 * T2 - 8.012037150000000e-11 * T3 + + 2.785440285000000e-15 * T4; + // species 60: TC4H9O2 + species[60] = -2.040469240000000e+04 * invT + 8.026201639999999e+01 - + 1.670615560000000e+01 * logT - 1.036638900000000e-02 * T + + 1.195993615000000e-06 * T2 - 9.356872750000000e-11 * T3 + + 3.274706930000000e-15 * T4; + // species 62: IC4H8O2H-I + species[62] = -1.008589770000000e+04 * invT + 8.378761489999999e+01 - + 1.802464560000000e+01 * logT - 9.683413199999999e-03 * T + + 1.124460826666667e-06 * T2 - 8.836677416666666e-11 * T3 + + 3.102532225000000e-15 * T4; } // species with midpoint at T=1389 kelvin @@ -3751,204 +3992,209 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.895257150000000e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = -1.109230140000000e+04 * invT - 2.060654477970000e+01 - - 4.786232030000000e-02 * logT - 1.202845635000000e-02 * T + - 1.919265200000000e-06 * T2 - 2.072218650000000e-10 * T3 + - 8.917197200000000e-15 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +3.079811000000000e+04 * invT - 1.700480535000000e+01 - + 1.328073350000000e+00 * logT - 1.265539570000000e-02 * T + + 2.525507316666667e-06 * T2 - 3.952879708333334e-10 * T3 + + 3.123330420000000e-14 * T4; + // species 64: TC4H9O2H + species[64] = -3.179287250000000e+04 * invT - 2.388659706800000e+01 - + 1.145059320000000e-01 * logT - 3.357539270000000e-02 * T + + 8.592973500000000e-06 * T2 - 1.752136375000000e-09 * T3 + + 1.782335120000000e-13 * T4; + // species 71: IC4H6OH + species[71] = -3.149483050000000e+03 * invT - 2.204418107300000e+01 - + 8.633712270000000e-01 * logT - 2.343556410000000e-02 * T + + 5.726338983333333e-06 * T2 - 1.108592100000000e-09 * T3 + + 1.069574875000000e-13 * T4; + // species 84: CC5H9-B + species[84] = +1.049328420000000e+04 * invT - 3.288286533000000e+01 + + 1.342983830000000e+00 * logT - 2.700409335000000e-02 * T + + 5.654268299999999e-06 * T2 - 9.033629583333334e-10 * T3 + + 7.053734350000000e-14 * T4; + // species 98: YC7H15O2 + species[98] = -2.464661460000000e+04 * invT - 3.105753132700000e+01 + + 1.761942270000000e-01 * logT - 4.862838170000000e-02 * T + + 1.184726306666667e-05 * T2 - 2.337391383333333e-09 * T3 + + 2.334389515000000e-13 * T4; + // species 110: CC8H17 + species[110] = -8.811473019999999e+03 * invT - 2.907650576970000e+01 + + 9.731596970000000e-02 * logT - 4.463268620000000e-02 * T + + 8.547896900000000e-06 * T2 - 1.147004400000000e-09 * T3 + + 6.389419799999999e-14 * T4; + // species 121: AC8H16OOH-B + species[121] = -1.763834550000000e+04 * invT - 4.609841210000000e+01 + + 2.069127300000000e+00 * logT - 5.807106950000000e-02 * T + + 1.406711211666667e-05 * T2 - 2.589078325000000e-09 * T3 + + 2.299401515000000e-13 * T4; + // species 127: DC8H16OOH-B + species[127] = -1.723572850000000e+04 * invT - 4.500128070000000e+01 + + 2.069127300000000e+00 * logT - 5.807106950000000e-02 * T + + 1.406711211666667e-05 * T2 - 2.589078325000000e-09 * T3 + + 2.299401515000000e-13 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -2.213180780000000e+04 * invT - 3.286821483500000e+01 + + 6.604792350000001e-01 * logT - 4.192150850000000e-02 * T + + 9.655815733333334e-06 * T2 - 1.751978450000000e-09 * T3 + + 1.594801155000000e-13 * T4; } else { - // species 23: C2H6 - species[23] = -1.357512260000000e+04 * invT + 1.892052640000000e+01 - - 6.059726300000000e+00 * logT - 6.519141850000000e-03 * T + - 7.468399033333334e-07 * T2 - 5.814684125000000e-11 * T3 + - 2.028031765000000e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.342840280000000e+04 * invT - 1.585161943000000e+01 - - 1.327302170000000e+00 * logT - 8.832837650000000e-03 * T + - 1.024877596666667e-06 * T2 + 2.509528883333333e-11 * T3 - - 2.193088875000000e-14 * T4; - // species 33: C2H5O2 - species[33] = -4.585889920000000e+03 * invT - 1.246232557000000e+01 - - 2.586303330000000e+00 * logT - 1.309181810000000e-02 * T + - 2.805103216666667e-06 * T2 - 5.072910791666667e-10 * T3 + - 4.786510200000000e-14 * T4; - // species 61: IC4H9O2 - species[61] = -1.184824500000000e+04 * invT - 2.220096187000000e+01 - - 1.214342930000000e+00 * logT - 2.726941555000000e-02 * T + - 6.116693216666667e-06 * T2 - 1.117758683333333e-09 * T3 + - 1.058708965000000e-13 * T4; - // species 69: IC4KETII - species[69] = -3.827479560000000e+04 * invT - 2.580620736000000e+01 - - 1.155016140000000e+00 * logT - 3.053111725000000e-02 * T + - 7.495188716666667e-06 * T2 - 1.420955450000000e-09 * T3 + - 1.329743010000000e-13 * T4; - } else { - // species 24: C2H5 - species[24] = +1.150654990000000e+04 * invT + 1.438436161000000e+01 - - 5.887843900000000e+00 * logT - 5.153839650000000e-03 * T + - 5.780739933333333e-07 * T2 - 4.437493808333333e-11 * T3 + - 1.532563255000000e-15 * T4; - // species 33: C2H5O2 - species[33] = -6.787487030000000e+03 * invT + 2.708841049000000e+01 - - 8.776413290000001e+00 * logT - 5.938358150000000e-03 * T + - 6.461384166666667e-07 * T2 - 4.860089616666667e-11 * T3 + - 1.655033620000000e-15 * T4; - // species 61: IC4H9O2 - species[61] = -1.723293040000000e+04 * invT + 7.250436300000000e+01 - - 1.597412210000000e+01 * logT - 1.067673700000000e-02 * T + - 1.231668508333333e-06 * T2 - 9.635367583333334e-11 * T3 + - 3.372040230000000e-15 * T4; - // species 69: IC4KETII - species[69] = -4.468848360000000e+04 * invT + 9.123106430000000e+01 - - 1.951430590000000e+01 * logT - 9.118869750000000e-03 * T + - 1.064847676666667e-06 * T2 - 8.400130916666666e-11 * T3 + - 2.957201750000000e-15 * T4; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +5.464893380000000e+03 * invT - 1.947454311300000e+01 - - 2.338796870000000e-01 * logT - 9.816732349999999e-03 * T + - 1.947220233333333e-06 * T2 - 3.035387108333333e-10 * T3 + - 2.387213575000000e-14 * T4; - // species 26: C2H3 - species[26] = +3.507347730000000e+04 * invT - 1.588086886000000e+01 - - 1.253297240000000e+00 * logT - 7.812918500000000e-03 * T + - 1.796731316666667e-06 * T2 - 3.483788616666667e-10 * T3 + - 3.506801810000000e-14 * T4; - // species 85: AC5H9O-C - species[85] = +1.316951430000000e+02 * invT - 3.804027238000000e+01 + - 1.714200680000000e+00 * logT - 3.453987335000000e-02 * T + - 9.118300549999999e-06 * T2 - 1.842190908333333e-09 * T3 + - 1.790339070000000e-13 * T4; - // species 99: ACC6H10 - species[99] = +2.729704470000000e+03 * invT - 2.926006615600000e+01 + - 7.625239560000000e-01 * logT - 3.380820290000000e-02 * T + - 8.694858716666666e-06 * T2 - 1.816558908333333e-09 * T3 + - 1.895307550000000e-13 * T4; - // species 123: BC8H16OOH-A - species[123] = -1.864110040000000e+04 * invT - 5.054032801000000e+01 + - 3.222078710000000e+00 * logT - 6.331781750000000e-02 * T + - 1.707111816666667e-05 * T2 - 3.604647616666667e-09 * T3 + - 3.724950485000000e-13 * T4; - // species 124: BC8H16OOH-D - species[124] = -1.864110040000000e+04 * invT - 4.944319661000000e+01 + - 3.222078710000000e+00 * logT - 6.331781750000000e-02 * T + - 1.707111816666667e-05 * T2 - 3.604647616666667e-09 * T3 + - 3.724950485000000e-13 * T4; - // species 139: IC8KETDB - species[139] = -5.364216980000000e+04 * invT - 4.810581852000000e+01 + - 2.646165720000000e+00 * logT - 6.317704050000000e-02 * T + - 1.669284683333333e-05 * T2 - 3.398669783333333e-09 * T3 + - 3.369093945000000e-13 * T4; - } else { - // species 25: C2H4 - species[25] = +3.603896790000000e+03 * invT + 1.269965606000000e+01 - - 5.221763720000000e+00 * logT - 4.480686515000000e-03 * T + - 5.081148100000000e-07 * T2 - 3.928879366666667e-11 * T3 + - 1.363697960000000e-15 * T4; - // species 26: C2H3 - species[26] = +3.372347480000000e+04 * invT + 8.471239600000001e+00 - - 5.073312480000000e+00 * logT - 3.291581390000000e-03 * T + - 3.729382066666667e-07 * T2 - 2.881694825000000e-11 * T3 + - 9.997024500000000e-16 * T4; - // species 85: AC5H9O-C - species[85] = -6.483387170000000e+03 * invT + 8.977986980000000e+01 - - 1.855872750000000e+01 * logT - 9.203333450000000e-03 * T + - 1.022502243333333e-06 * T2 - 7.809719491666667e-11 * T3 + - 2.689858505000000e-15 * T4; - // species 99: ACC6H10 - species[99] = -3.268880370000000e+03 * invT + 8.374201610000000e+01 - - 1.711798630000000e+01 * logT - 1.144488185000000e-02 * T + - 1.302817396666667e-06 * T2 - 1.010111041666667e-10 * T3 + - 3.512993705000000e-15 * T4; - // species 123: BC8H16OOH-A - species[123] = -3.059662480000000e+04 * invT + 1.777251105000000e+02 - - 3.296497950000000e+01 * logT - 1.772607630000000e-02 * T + - 2.046011616666667e-06 * T2 - 1.601463350000000e-10 * T3 + - 5.607183450000000e-15 * T4; - // species 124: BC8H16OOH-D - species[124] = -3.059662480000000e+04 * invT + 1.788222425000000e+02 - - 3.296497950000000e+01 * logT - 1.772607630000000e-02 * T + - 2.046011616666667e-06 * T2 - 1.601463350000000e-10 * T3 + - 5.607183450000000e-15 * T4; - // species 139: IC8KETDB - species[139] = -6.612138820000000e+04 * invT + 1.883941406000000e+02 - - 3.475422160000000e+01 * logT - 1.705678565000000e-02 * T + - 1.976160216666667e-06 * T2 - 1.550818116666667e-10 * T3 + - 5.439971850000000e-15 * T4; + // species 43: C3H5-S + species[43] = +2.834849130000000e+04 * invT + 2.531681769000000e+01 - + 7.887658790000000e+00 * logT - 5.650629550000000e-03 * T + + 6.403552166666666e-07 * T2 - 4.949855641666667e-11 * T3 + + 1.717835875000000e-15 * T4; + // species 64: TC4H9O2H + species[64] = -3.832016870000000e+04 * invT + 9.698479150000000e+01 - + 1.916170410000000e+01 * logT - 1.045786245000000e-02 * T + + 1.212244701666667e-06 * T2 - 9.515082416666666e-11 * T3 + + 3.337885675000000e-15 * T4; + // species 71: IC4H6OH + species[71] = -7.693782280000000e+03 * invT + 6.168662320000000e+01 - + 1.403109260000000e+01 * logT - 7.765877050000000e-03 * T + + 8.879249350000000e-07 * T2 - 6.906549183333334e-11 * T3 + + 2.407726285000000e-15 * T4; + // species 84: CC5H9-B + species[84] = +4.954210770000000e+03 * invT + 6.423632979999999e+01 - + 1.374881770000000e+01 * logT - 1.064843340000000e-02 * T + + 1.219445175000000e-06 * T2 - 9.493975833333333e-11 * T3 + + 3.311614460000000e-15 * T4; + // species 98: YC7H15O2 + species[98] = -3.391335840000000e+04 * invT + 1.379723088000000e+02 - + 2.637773680000000e+01 * logT - 1.704979670000000e-02 * T + + 1.961975800000000e-06 * T2 - 1.532348333333333e-10 * T3 + + 5.356660250000001e-15 * T4; + // species 110: CC8H17 + species[110] = -1.827617900000000e+04 * invT + 1.342065498000000e+02 - + 2.514971580000000e+01 * logT - 1.855484225000000e-02 * T + + 2.114241383333333e-06 * T2 - 1.640611908333333e-10 * T3 + + 5.709694700000001e-15 * T4; + // species 121: AC8H16OOH-B + species[121] = -2.951198900000000e+04 * invT + 1.741193543000000e+02 - + 3.255109430000000e+01 * logT - 1.739933660000000e-02 * T + + 1.974076500000000e-06 * T2 - 1.528465650000000e-10 * T3 + + 5.313162750000000e-15 * T4; + // species 127: DC8H16OOH-B + species[127] = -2.910937200000000e+04 * invT + 1.752164863000000e+02 - + 3.255109430000000e+01 * logT - 1.739933660000000e-02 * T + + 1.974076500000000e-06 * T2 - 1.528465650000000e-10 * T3 + + 5.313162750000000e-15 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -3.056685540000000e+04 * invT + 1.186000191000000e+02 - + 2.302316910000000e+01 * logT - 1.488967680000000e-02 * T + + 1.715612216666667e-06 * T2 - 1.341186541666667e-10 * T3 + + 4.691652900000000e-15 * T4; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +2.595785890000000e+04 * invT - 6.560160050000000e+00 - - 2.067426670000000e+00 * logT - 7.328425300000000e-03 * T + - 2.549117716666666e-06 * T2 - 6.924714675000000e-10 * T3 + - 8.646608750000000e-14 * T4; - // species 50: C3H6OOH2-1 - species[50] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - - 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + - 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + - 1.539844895000000e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -2.760547370000000e+04 * invT - 2.861813528200000e+01 + + 2.730213820000000e-01 * logT - 2.448481535000000e-02 * T + + 5.212834150000000e-06 * T2 - 8.337745416666667e-10 * T3 + + 6.375603700000000e-14 * T4; + // species 80: AC5H10 + species[80] = -6.395472970000000e+03 * invT - 2.766778840300000e+01 + + 2.766306030000000e-01 * logT - 2.767696400000000e-02 * T + + 5.908327000000000e-06 * T2 - 9.968904500000000e-10 * T3 + + 8.493912099999999e-14 * T4; + // species 83: AC5H9-C + species[83] = +1.062672220000000e+04 * invT - 2.827375446300000e+01 + + 5.800514630000000e-01 * logT - 2.681574190000000e-02 * T + + 5.821592350000000e-06 * T2 - 9.887379916666666e-10 * T3 + + 8.388876300000000e-14 * T4; + // species 97: YC7H13O-Y2 + species[97] = -1.033333550000000e+04 * invT - 3.311318795700000e+01 + + 7.271016570000000e-01 * logT - 4.435681920000000e-02 * T + + 1.110806368333333e-05 * T2 - 2.167884383333333e-09 * T3 + + 2.064706285000000e-13 * T4; } else { - // species 27: C2H2 - species[27] = +2.526971180000000e+04 * invT + 1.079586549000000e+01 - - 4.982651640000000e+00 * logT - 2.129964650000000e-03 * T + - 2.291392050000000e-07 * T2 - 1.705983033333333e-11 * T3 + - 5.759587000000000e-16 * T4; - // species 50: C3H6OOH2-1 - species[50] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - - 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + - 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + - 2.088809865000000e-15 * T4; + // species 66: IC3H7CHO + species[66] = -3.269367710000000e+04 * invT + 6.147722040000000e+01 - + 1.375016560000000e+01 * logT - 9.156336100000001e-03 * T + + 1.047621048333333e-06 * T2 - 8.152089633333332e-11 * T3 + + 2.842693265000000e-15 * T4; + // species 80: AC5H10 + species[80] = -1.180045200000000e+04 * invT + 6.762660459999999e+01 - + 1.456140870000000e+01 * logT - 1.126852690000000e-02 * T + + 1.283500100000000e-06 * T2 - 9.955655833333333e-11 * T3 + + 3.463524040000000e-15 * T4; + // species 83: AC5H9-C + species[83] = +5.295670200000000e+03 * invT + 6.628674440000000e+01 - + 1.415895190000000e+01 * logT - 1.042380780000000e-02 * T + + 1.189871558333333e-06 * T2 - 9.243556916666667e-11 * T3 + + 3.219347355000000e-15 * T4; + // species 97: YC7H13O-Y2 + species[97] = -1.876909280000000e+04 * invT + 1.265179190000000e+02 - + 2.448955700000000e+01 * logT - 1.362496390000000e-02 * T + + 1.511466680000000e-06 * T2 - 1.152898975000000e-10 * T3 + + 3.966495685000000e-15 * T4; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = -2.180788500000000e+04 * invT - 1.473174335000000e+01 - - 1.770600350000000e+00 * logT - 9.223758049999999e-03 * T + - 1.206896936666667e-06 * T2 - 1.953038008333333e-11 * T3 - - 1.677719455000000e-14 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + species[76] = -1.510950460000000e+04 * invT - 1.246256728000000e+01 - + 2.991174020000000e+00 * logT - 2.516746390000000e-02 * T + + 5.938001016666667e-06 * T2 - 1.116267950000000e-09 * T3 + + 1.055267045000000e-13 * T4; + // species 93: XC7H14 + species[93] = -1.320213840000000e+04 * invT - 3.568578957000000e+01 + + 1.330814970000000e+00 * logT - 4.105411760000000e-02 * T + + 9.152055050000001e-06 * T2 - 1.619041233333333e-09 * T3 + + 1.444432710000000e-13 * T4; + // species 94: YC7H14 + species[94] = -1.459715380000000e+04 * invT - 3.275185154900000e+01 + + 8.422326490000001e-01 * logT - 3.948991485000000e-02 * T + + 8.409574583333334e-06 * T2 - 1.407783733333333e-09 * T3 + + 1.186009935000000e-13 * T4; + // species 95: XC7H13-Z + species[95] = +3.801388210000000e+03 * invT - 3.635729405000000e+01 + + 1.646353150000000e+00 * logT - 4.022549745000000e-02 * T + + 9.081524216666666e-06 * T2 - 1.615839750000000e-09 * T3 + + 1.440411910000000e-13 * T4; + // species 103: NEOC5H11O2 + species[103] = -1.605643980000000e+04 * invT - 2.911393111600000e+01 + + 3.917755160000000e-01 * logT - 3.761500140000000e-02 * T + + 9.429792416666666e-06 * T2 - 1.889373800000000e-09 * T3 + + 1.892226850000000e-13 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -3.750954200000000e+04 * invT - 3.743646923600000e+01 + + 6.845830360000000e-01 * logT - 6.571395650000000e-02 * T + + 1.776473116666667e-05 * T2 - 3.787265658333333e-09 * T3 + + 3.970653955000001e-13 * T4; } else { - // species 28: CH3CHO - species[28] = -2.398072790000000e+04 * invT + 1.973367386000000e+01 - - 6.985188660000000e+00 * logT - 4.839488935000000e-03 * T + - 5.530699233333333e-07 * T2 - 4.300215841666667e-11 * T3 + - 1.498629515000000e-15 * T4; - } - - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = -3.025465320000000e+03 * invT - 1.150519000000000e+01 - - 2.528841500000000e+00 * logT - 6.857608650000000e-03 * T + - 7.143457933333334e-07 * T2 + 6.430702316666667e-11 * T3 - - 2.419181900000000e-14 * T4; - // species 53: C3KET21 - species[53] = -3.867109750000000e+04 * invT - 5.420753270000001e+00 - - 4.556863670000000e+00 * logT - 1.785384185000000e-02 * T + - 3.245200900000000e-06 * T2 - 3.922461925000000e-10 * T3 + - 1.848769035000000e-14 * T4; - } else { - // species 29: CH3CO - species[29] = -4.766904010000000e+03 * invT + 1.539984431000000e+01 - - 6.566824660000000e+00 * logT - 3.776543345000000e-03 * T + - 4.332779733333333e-07 * T2 - 3.377791616666667e-11 * T3 + - 1.179380820000000e-15 * T4; - // species 53: C3KET21 - species[53] = -4.306579750000000e+04 * invT + 6.694836450000000e+01 - - 1.563777760000000e+01 * logT - 7.202967100000000e-03 * T + - 8.480134700000000e-07 * T2 - 6.725634325000000e-11 * T3 + - 2.376478250000000e-15 * T4; + // species 76: IC4H7OOH + species[76] = -2.000406860000000e+04 * invT + 7.639806340000000e+01 - + 1.692345640000000e+01 * logT - 8.919838450000000e-03 * T + + 1.023788798333333e-06 * T2 - 7.982458566666667e-11 * T3 + + 2.787191520000000e-15 * T4; + // species 93: XC7H14 + species[93] = -2.121170500000000e+04 * invT + 1.073982815000000e+02 - + 2.101640300000000e+01 * logT - 1.576072985000000e-02 * T + + 1.801232450000000e-06 * T2 - 1.400334925000000e-10 * T3 + + 4.879461565000000e-15 * T4; + // species 94: YC7H14 + species[94] = -2.239456090000000e+04 * invT + 1.044340884000000e+02 - + 2.050743230000000e+01 * logT - 1.598220835000000e-02 * T + + 1.826979633333333e-06 * T2 - 1.420531133333333e-10 * T3 + + 4.950180600000000e-15 * T4; + // species 95: XC7H13-Z + species[95] = -4.137797650000000e+03 * invT + 1.060953170000000e+02 - + 2.061940690000000e+01 * logT - 1.491398950000000e-02 * T + + 1.707394733333333e-06 * T2 - 1.328974391666667e-10 * T3 + + 4.634790190000000e-15 * T4; + // species 103: NEOC5H11O2 + species[103] = -2.324263350000000e+04 * invT + 1.038287035000000e+02 - + 2.054833170000000e+01 * logT - 1.231523250000000e-02 * T + + 1.418197980000000e-06 * T2 - 1.108242700000000e-10 * T3 + + 3.875658405000000e-15 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -4.998768290000000e+04 * invT + 1.992817221000000e+02 - + 3.681286110000000e+01 * logT - 1.856514165000000e-02 * T + + 2.152771533333333e-06 * T2 - 1.690195625000000e-10 * T3 + + 5.930417250000000e-15 * T4; } // species with midpoint at T=1393 kelvin @@ -4106,154 +4352,229 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.631296500000000e-15 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = +1.524594250000000e+04 * invT - 3.390792532000000e+01 + - 1.629651220000000e+00 * logT - 1.467277430000000e-02 * T + - 4.062292500000000e-06 * T2 - 8.376860416666666e-10 * T3 + - 8.062951800000000e-14 * T4; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = -2.183912620000000e+04 * invT - 2.544338094100000e+01 - + 3.708302590000000e-01 * logT - 2.692378305000000e-02 * T + + 6.374626083333333e-06 * T2 - 1.107351975000000e-09 * T3 + + 8.961436500000000e-14 * T4; + // species 112: IC8H16 + species[112] = -1.640024960000000e+04 * invT - 4.168151127000000e+01 + + 2.796104470000000e+00 * logT - 5.041808600000000e-02 * T + + 1.187084418333333e-05 * T2 - 2.172165200000000e-09 * T3 + + 1.950159070000000e-13 * T4; + // species 115: BC8H17O2 + species[115] = -2.640143080000000e+04 * invT - 4.710459266000000e+01 + + 3.070023560000000e+00 * logT - 6.132021900000000e-02 * T + + 1.620337940000000e-05 * T2 - 3.409396875000000e-09 * T3 + + 3.545512735000000e-13 * T4; + // species 116: CC8H17O2 + species[116] = -2.688920490000000e+04 * invT - 3.807308016000000e+01 + + 1.801437660000000e+00 * logT - 5.901525550000000e-02 * T + + 1.517718276666667e-05 * T2 - 3.112336341666667e-09 * T3 + + 3.169996535000000e-13 * T4; + // species 118: CC8H17O2H + species[118] = -4.372532520000000e+04 * invT - 4.326125324000000e+01 + + 2.845053940000000e+00 * logT - 6.360001400000000e-02 * T + + 1.661708068333333e-05 * T2 - 3.409283933333333e-09 * T3 + + 3.440749255000000e-13 * T4; + // species 120: AC8H16OOH-A + species[120] = -1.643312590000000e+04 * invT - 4.362073677000000e+01 + + 1.849007270000000e+00 * logT - 5.923518800000000e-02 * T + + 1.499348545000000e-05 * T2 - 2.969030616666667e-09 * T3 + + 2.898715755000000e-13 * T4; + // species 125: CC8H16OOH-A + species[125] = -1.911545290000000e+04 * invT - 4.207725920000000e+01 + + 2.057512700000000e+00 * logT - 6.128290100000000e-02 * T + + 1.618406540000000e-05 * T2 - 3.350385116666666e-09 * T3 + + 3.405014755000000e-13 * T4; + // species 136: IC8KETAB + species[136] = -5.332548470000000e+04 * invT - 4.704459723999999e+01 + + 2.377867540000000e+00 * logT - 6.249963700000000e-02 * T + + 1.635080563333333e-05 * T2 - 3.296444025000000e-09 * T3 + + 3.240487265000000e-13 * T4; + // species 141: TC4H9COC2H4S + species[141] = -2.098633860000000e+04 * invT - 4.449058300999999e+01 + + 2.865004410000000e+00 * logT - 4.727937010000000e-02 * T + + 1.197304190000000e-05 * T2 - 2.367465908333333e-09 * T3 + + 2.304419940000000e-13 * T4; } else { - // species 34: C2H3O1-2 - species[34] = +1.264422000000000e+04 * invT + 1.926912171000000e+01 - - 6.884864710000000e+00 * logT - 3.473602505000000e-03 * T + - 3.720244966666667e-07 * T2 - 2.768256391666667e-11 * T3 + - 9.356227749999999e-16 * T4; + // species 74: TC3H6OCHO + species[74] = -2.758719410000000e+04 * invT + 8.076425170000000e+01 - + 1.703712870000000e+01 * logT - 7.720032250000000e-03 * T + + 8.805548100000000e-07 * T2 - 6.842377891666667e-11 * T3 + + 2.384492145000000e-15 * T4; + // species 112: IC8H16 + species[112] = -2.624583240000000e+04 * invT + 1.396039476000000e+02 - + 2.567567460000000e+01 * logT - 1.709009990000000e-02 * T + + 1.933382533333333e-06 * T2 - 1.493295650000000e-10 * T3 + + 5.180650100000000e-15 * T4; + // species 115: BC8H17O2 + species[115] = -3.774577530000000e+04 * invT + 1.676659615000000e+02 - + 3.093516150000000e+01 * logT - 1.870512820000000e-02 * T + + 2.151182833333333e-06 * T2 - 1.679540416666667e-10 * T3 + + 5.869945550000001e-15 * T4; + // species 116: CC8H17O2 + species[116] = -3.796488550000000e+04 * invT + 1.694286155000000e+02 - + 3.097216950000000e+01 * logT - 1.866830410000000e-02 * T + + 2.145402983333333e-06 * T2 - 1.674228866666667e-10 * T3 + + 5.849453600000001e-15 * T4; + // species 118: CC8H17O2H + species[118] = -5.588594370000000e+04 * invT + 1.862887073000000e+02 - + 3.344926630000000e+01 * logT - 1.873804295000000e-02 * T + + 2.158254816666667e-06 * T2 - 1.686939316666667e-10 * T3 + + 5.900675999999999e-15 * T4; + // species 120: AC8H16OOH-A + species[120] = -2.804433910000000e+04 * invT + 1.728444186000000e+02 - + 3.227336660000000e+01 * logT - 1.800179570000000e-02 * T + + 2.076410716666667e-06 * T2 - 1.624518800000000e-10 * T3 + + 5.686120950000000e-15 * T4; + // species 125: CC8H16OOH-A + species[125] = -3.081892540000000e+04 * invT + 1.796323142000000e+02 - + 3.302527620000000e+01 * logT - 1.767209265000000e-02 * T + + 2.037728583333333e-06 * T2 - 1.593924558333333e-10 * T3 + + 5.578250850000000e-15 * T4; + // species 136: IC8KETAB + species[136] = -6.577458210000000e+04 * invT + 1.877492600000000e+02 - + 3.471340000000000e+01 * logT - 1.709726125000000e-02 * T + + 1.982545316666667e-06 * T2 - 1.556712466666667e-10 * T3 + + 5.462793900000000e-15 * T4; + // species 141: TC4H9COC2H4S + species[141] = -3.026120300000000e+04 * invT + 1.286427865000000e+02 - + 2.443117750000000e+01 * logT - 1.428023795000000e-02 * T + + 1.644985111666667e-06 * T2 - 1.285896308333333e-10 * T3 + + 4.498308855000001e-15 * T4; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = -2.783487270000000e+04 * invT - 1.912298742000000e+01 - - 1.245274080000000e+00 * logT - 1.498801275000000e-02 * T + - 2.333777683333333e-06 * T2 - 1.803779266666667e-10 * T3 - - 6.381864749999999e-15 * T4; - // species 44: C3H5-T - species[44] = +2.960025350000000e+04 * invT - 1.269940196000000e+01 - - 2.179166440000000e+00 * logT - 1.019133115000000e-02 * T + - 1.319023056666667e-06 * T2 - 3.974218225000000e-11 * T3 - - 1.351992680000000e-14 * T4; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = +5.464893380000000e+03 * invT - 1.947454311300000e+01 - + 2.338796870000000e-01 * logT - 9.816732349999999e-03 * T + + 1.947220233333333e-06 * T2 - 3.035387108333333e-10 * T3 + + 2.387213575000000e-14 * T4; + // species 26: C2H3 + species[26] = +3.507347730000000e+04 * invT - 1.588086886000000e+01 - + 1.253297240000000e+00 * logT - 7.812918500000000e-03 * T + + 1.796731316666667e-06 * T2 - 3.483788616666667e-10 * T3 + + 3.506801810000000e-14 * T4; + // species 85: AC5H9O-C + species[85] = +1.316951430000000e+02 * invT - 3.804027238000000e+01 + + 1.714200680000000e+00 * logT - 3.453987335000000e-02 * T + + 9.118300549999999e-06 * T2 - 1.842190908333333e-09 * T3 + + 1.790339070000000e-13 * T4; + // species 99: ACC6H10 + species[99] = +2.729704470000000e+03 * invT - 2.926006615600000e+01 + + 7.625239560000000e-01 * logT - 3.380820290000000e-02 * T + + 8.694858716666666e-06 * T2 - 1.816558908333333e-09 * T3 + + 1.895307550000000e-13 * T4; + // species 123: BC8H16OOH-A + species[123] = -1.864110040000000e+04 * invT - 5.054032801000000e+01 + + 3.222078710000000e+00 * logT - 6.331781750000000e-02 * T + + 1.707111816666667e-05 * T2 - 3.604647616666667e-09 * T3 + + 3.724950485000000e-13 * T4; + // species 124: BC8H16OOH-D + species[124] = -1.864110040000000e+04 * invT - 4.944319661000000e+01 + + 3.222078710000000e+00 * logT - 6.331781750000000e-02 * T + + 1.707111816666667e-05 * T2 - 3.604647616666667e-09 * T3 + + 3.724950485000000e-13 * T4; + // species 139: IC8KETDB + species[139] = -5.364216980000000e+04 * invT - 4.810581852000000e+01 + + 2.646165720000000e+00 * logT - 6.317704050000000e-02 * T + + 1.669284683333333e-05 * T2 - 3.398669783333333e-09 * T3 + + 3.369093945000000e-13 * T4; } else { - // species 35: CH3COCH3 - species[35] = -3.118622630000000e+04 * invT + 3.578808869000000e+01 - - 9.626743790000001e+00 * logT - 7.275962250000000e-03 * T + - 8.295824283333333e-07 * T2 - 6.439954925000000e-11 * T3 + - 2.241835825000000e-15 * T4; - // species 44: C3H5-T - species[44] = +2.739821080000000e+04 * invT + 2.172278993000000e+01 - - 7.374924430000000e+00 * logT - 5.875503050000000e-03 * T + - 6.667021383333334e-07 * T2 - 5.157894958333333e-11 * T3 + - 1.791075090000000e-15 * T4; - } - - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = -6.594193240000000e+03 * invT - 1.933035079000000e+01 - - 1.223372510000000e+00 * logT - 1.622733710000000e-02 * T + - 3.559041966666666e-06 * T2 - 5.806481125000000e-10 * T3 + - 4.495801495000000e-14 * T4; - // species 41: C3H6 - species[41] = +1.177601320000000e+03 * invT - 2.150575815600000e+01 - - 3.946154440000000e-01 * logT - 1.445538310000000e-02 * T + - 2.581446800000000e-06 * T2 - 3.240118408333333e-10 * T3 + - 1.689451760000000e-14 * T4; - // species 52: IC3H7O2 - species[52] = -1.025879800000000e+04 * invT - 1.873423261000000e+01 - - 1.499416390000000e+00 * logT - 2.215406025000000e-02 * T + - 5.373574266666667e-06 * T2 - 1.080726133333333e-09 * T3 + - 1.116852845000000e-13 * T4; - // species 58: IC4H8 - species[58] = -3.954520130000000e+03 * invT - 1.889534702700000e+01 - - 9.384331730000000e-01 * logT - 1.952736435000000e-02 * T + - 3.607285800000000e-06 * T2 - 4.893892308333333e-10 * T3 + - 3.072177395000000e-14 * T4; - // species 60: TC4H9O2 - species[60] = -1.494566400000000e+04 * invT - 1.909977047000000e+01 - - 1.087425830000000e+00 * logT - 2.913903545000000e-02 * T + - 7.221544950000000e-06 * T2 - 1.474104458333333e-09 * T3 + - 1.533848030000000e-13 * T4; - // species 62: IC4H8O2H-I - species[62] = -4.080290570000000e+03 * invT - 2.490030320700000e+01 - - 9.947847930000000e-01 * logT - 2.946061200000000e-02 * T + - 7.086703750000000e-06 * T2 - 1.344754783333333e-09 * T3 + - 1.279524510000000e-13 * T4; - } else { - // species 36: CH3COCH2 - species[36] = -1.007414640000000e+04 * invT + 4.269357990000000e+01 - - 1.088924770000000e+01 * logT - 5.577033750000000e-03 * T + - 6.425279750000000e-07 * T2 - 5.023617066666667e-11 * T3 + - 1.757667245000000e-15 * T4; - // species 41: C3H6 - species[41] = -1.767493030000000e+03 * invT + 2.803202638000000e+01 - - 8.015959580000001e+00 * logT - 6.851181700000000e-03 * T + - 7.770828883333333e-07 * T2 - 6.010453350000000e-11 * T3 + - 2.086850630000000e-15 * T4; - // species 52: IC3H7O2 - species[52] = -1.441098550000000e+04 * invT + 5.615597060000000e+01 - - 1.324934930000000e+01 * logT - 8.204109500000001e-03 * T + - 9.457201033333333e-07 * T2 - 7.394469499999999e-11 * T3 + - 2.586807675000000e-15 * T4; - // species 58: IC4H8 - species[58] = -7.906178990000000e+03 * invT + 4.786702180000000e+01 - - 1.122583300000000e+01 * logT - 9.089789900000001e-03 * T + - 1.033914320000000e-06 * T2 - 8.012037150000000e-11 * T3 + - 2.785440285000000e-15 * T4; - // species 60: TC4H9O2 - species[60] = -2.040469240000000e+04 * invT + 8.026201639999999e+01 - - 1.670615560000000e+01 * logT - 1.036638900000000e-02 * T + - 1.195993615000000e-06 * T2 - 9.356872750000000e-11 * T3 + - 3.274706930000000e-15 * T4; - // species 62: IC4H8O2H-I - species[62] = -1.008589770000000e+04 * invT + 8.378761489999999e+01 - - 1.802464560000000e+01 * logT - 9.683413199999999e-03 * T + - 1.124460826666667e-06 * T2 - 8.836677416666666e-11 * T3 + - 3.102532225000000e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - - 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + - 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + - 1.439857650000000e-13 * T4; - } else { - // species 38: C2H3CO - species[38] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - - 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + - 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + - 1.184894905000000e-15 * T4; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = -6.585773070000000e+03 * invT + 1.894835706000000e+01 - - 8.353522460000001e+00 * logT + 2.043698635000000e-03 * T - - 6.070299233333333e-06 * T2 + 2.270480941666667e-09 * T3 - - 3.032201330000000e-13 * T4; - } else { - // species 39: C2H5CO - species[39] = -1.004303050000000e+04 * invT + 3.887183510000000e+01 - - 1.001474180000000e+01 * logT - 8.076398049999999e-03 * T + - 1.104960203333333e-06 * T2 - 9.607555583333333e-11 * T3 + - 3.606317290000000e-15 * T4; + // species 25: C2H4 + species[25] = +3.603896790000000e+03 * invT + 1.269965606000000e+01 - + 5.221763720000000e+00 * logT - 4.480686515000000e-03 * T + + 5.081148100000000e-07 * T2 - 3.928879366666667e-11 * T3 + + 1.363697960000000e-15 * T4; + // species 26: C2H3 + species[26] = +3.372347480000000e+04 * invT + 8.471239600000001e+00 - + 5.073312480000000e+00 * logT - 3.291581390000000e-03 * T + + 3.729382066666667e-07 * T2 - 2.881694825000000e-11 * T3 + + 9.997024500000000e-16 * T4; + // species 85: AC5H9O-C + species[85] = -6.483387170000000e+03 * invT + 8.977986980000000e+01 - + 1.855872750000000e+01 * logT - 9.203333450000000e-03 * T + + 1.022502243333333e-06 * T2 - 7.809719491666667e-11 * T3 + + 2.689858505000000e-15 * T4; + // species 99: ACC6H10 + species[99] = -3.268880370000000e+03 * invT + 8.374201610000000e+01 - + 1.711798630000000e+01 * logT - 1.144488185000000e-02 * T + + 1.302817396666667e-06 * T2 - 1.010111041666667e-10 * T3 + + 3.512993705000000e-15 * T4; + // species 123: BC8H16OOH-A + species[123] = -3.059662480000000e+04 * invT + 1.777251105000000e+02 - + 3.296497950000000e+01 * logT - 1.772607630000000e-02 * T + + 2.046011616666667e-06 * T2 - 1.601463350000000e-10 * T3 + + 5.607183450000000e-15 * T4; + // species 124: BC8H16OOH-D + species[124] = -3.059662480000000e+04 * invT + 1.788222425000000e+02 - + 3.296497950000000e+01 * logT - 1.772607630000000e-02 * T + + 2.046011616666667e-06 * T2 - 1.601463350000000e-10 * T3 + + 5.607183450000000e-15 * T4; + // species 139: IC8KETDB + species[139] = -6.612138820000000e+04 * invT + 1.883941406000000e+02 - + 3.475422160000000e+01 * logT - 1.705678565000000e-02 * T + + 1.976160216666667e-06 * T2 - 1.550818116666667e-10 * T3 + + 5.439971850000000e-15 * T4; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +9.207528890000000e+03 * invT - 1.675063231000000e+01 - - 1.634175890000000e+00 * logT - 1.200856860000000e-02 * T + - 7.880134450000000e-07 * T2 + 2.702955025000000e-10 * T3 - - 6.176952200000000e-14 * T4; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = -1.572031170000000e+04 * invT - 2.097624560700000e+01 - + 6.271837930000000e-01 * logT - 2.333901270000000e-02 * T + + 6.240510516666666e-06 * T2 - 1.319421183333333e-09 * T3 + + 1.369760775000000e-13 * T4; + // species 105: TC4H9CHO + species[105] = -3.147406290000000e+04 * invT - 3.488933033000000e+01 + + 1.755882330000000e+00 * logT - 3.443706080000000e-02 * T + + 8.286017850000000e-06 * T2 - 1.524347083333333e-09 * T3 + + 1.360284670000000e-13 * T4; + // species 107: IC8H18 + species[107] = -2.994468750000000e+04 * invT - 4.916085903000000e+01 + + 4.208688930000000e+00 * logT - 5.572029050000000e-02 * T + + 1.318910970000000e-05 * T2 - 2.436718683333333e-09 * T3 + + 2.218715955000000e-13 * T4; + // species 108: AC8H17 + species[108] = -5.335141960000000e+03 * invT - 4.796662010999999e+01 + + 3.419447410000000e+00 * logT - 5.340159450000000e-02 * T + + 1.275685938333333e-05 * T2 - 2.377847350000000e-09 * T3 + + 2.182393245000000e-13 * T4; + // species 111: DC8H17 + species[111] = -5.737758970000000e+03 * invT - 4.686948881000001e+01 + + 3.419447410000000e+00 * logT - 5.340159450000000e-02 * T + + 1.275685938333333e-05 * T2 - 2.377847350000000e-09 * T3 + + 2.182393245000000e-13 * T4; } else { - // species 40: IC3H7 - species[40] = +6.180733670000000e+03 * invT + 2.734513717000000e+01 - - 8.147052170000000e+00 * logT - 7.936355300000000e-03 * T + - 9.076859016666667e-07 * T2 - 7.060064075000000e-11 * T3 + - 2.460893760000000e-15 * T4; + // species 72: IC3H5CHO + species[72] = -2.000252740000000e+04 * invT + 6.093884890000000e+01 - + 1.362039580000000e+01 * logT - 6.895859600000000e-03 * T + + 7.889501966666667e-07 * T2 - 6.138793549999999e-11 * T3 + + 2.100489870000000e-15 * T4; + // species 105: TC4H9CHO + species[105] = -3.840928870000000e+04 * invT + 9.339432700000000e+01 - + 1.840563590000000e+01 * logT - 1.076412115000000e-02 * T + + 1.231092550000000e-06 * T2 - 9.578499916666666e-11 * T3 + + 3.340018725000000e-15 * T4; + // species 107: IC8H18 + species[107] = -4.079581770000000e+04 * invT + 1.504148540000000e+02 - + 2.713735900000000e+01 * logT - 1.895024450000000e-02 * T + + 2.157289300000000e-06 * T2 - 1.673003100000000e-10 * T3 + + 5.820029000000000e-15 * T4; + // species 108: AC8H17 + species[108] = -1.572296920000000e+04 * invT + 1.437080912000000e+02 - + 2.670697820000000e+01 * logT - 1.788303005000000e-02 * T + + 2.036311733333333e-06 * T2 - 1.579471916666666e-10 * T3 + + 5.495392150000000e-15 * T4; + // species 111: DC8H17 + species[111] = -1.612558620000000e+04 * invT + 1.448052232000000e+02 - + 2.670697820000000e+01 * logT - 1.788303005000000e-02 * T + + 2.036311733333333e-06 * T2 - 1.579471916666666e-10 * T3 + + 5.495392150000000e-15 * T4; } // species with midpoint at T=1397 kelvin @@ -4321,99 +4642,54 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.160610000000000e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +3.079811000000000e+04 * invT - 1.700480535000000e+01 - - 1.328073350000000e+00 * logT - 1.265539570000000e-02 * T + - 2.525507316666667e-06 * T2 - 3.952879708333334e-10 * T3 + - 3.123330420000000e-14 * T4; - // species 64: TC4H9O2H - species[64] = -3.179287250000000e+04 * invT - 2.388659706800000e+01 - - 1.145059320000000e-01 * logT - 3.357539270000000e-02 * T + - 8.592973500000000e-06 * T2 - 1.752136375000000e-09 * T3 + - 1.782335120000000e-13 * T4; - // species 71: IC4H6OH - species[71] = -3.149483050000000e+03 * invT - 2.204418107300000e+01 - - 8.633712270000000e-01 * logT - 2.343556410000000e-02 * T + - 5.726338983333333e-06 * T2 - 1.108592100000000e-09 * T3 + - 1.069574875000000e-13 * T4; - // species 84: CC5H9-B - species[84] = +1.049328420000000e+04 * invT - 3.288286533000000e+01 + - 1.342983830000000e+00 * logT - 2.700409335000000e-02 * T + - 5.654268299999999e-06 * T2 - 9.033629583333334e-10 * T3 + - 7.053734350000000e-14 * T4; - // species 98: YC7H15O2 - species[98] = -2.464661460000000e+04 * invT - 3.105753132700000e+01 + - 1.761942270000000e-01 * logT - 4.862838170000000e-02 * T + - 1.184726306666667e-05 * T2 - 2.337391383333333e-09 * T3 + - 2.334389515000000e-13 * T4; - // species 110: CC8H17 - species[110] = -8.811473019999999e+03 * invT - 2.907650576970000e+01 + - 9.731596970000000e-02 * logT - 4.463268620000000e-02 * T + - 8.547896900000000e-06 * T2 - 1.147004400000000e-09 * T3 + - 6.389419799999999e-14 * T4; - // species 121: AC8H16OOH-B - species[121] = -1.763834550000000e+04 * invT - 4.609841210000000e+01 + - 2.069127300000000e+00 * logT - 5.807106950000000e-02 * T + - 1.406711211666667e-05 * T2 - 2.589078325000000e-09 * T3 + - 2.299401515000000e-13 * T4; - // species 127: DC8H16OOH-B - species[127] = -1.723572850000000e+04 * invT - 4.500128070000000e+01 + - 2.069127300000000e+00 * logT - 5.807106950000000e-02 * T + - 1.406711211666667e-05 * T2 - 2.589078325000000e-09 * T3 + - 2.299401515000000e-13 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -2.213180780000000e+04 * invT - 3.286821483500000e+01 + - 6.604792350000001e-01 * logT - 4.192150850000000e-02 * T + - 9.655815733333334e-06 * T2 - 1.751978450000000e-09 * T3 + - 1.594801155000000e-13 * T4; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = +2.105065730000000e+04 * invT - 3.372698080000001e+01 + + 1.708498400000000e+00 * logT - 3.612163370000000e-02 * T + + 1.036917510000000e-05 * T2 - 2.363327158333333e-09 * T3 + + 2.614351740000000e-13 * T4; + // species 101: ACC6H9-D + species[101] = +2.105065730000000e+04 * invT - 3.372698080000001e+01 + + 1.708498400000000e+00 * logT - 3.612163370000000e-02 * T + + 1.036917510000000e-05 * T2 - 2.363327158333333e-09 * T3 + + 2.614351740000000e-13 * T4; + // species 119: CC8H17O + species[119] = -2.545901820000000e+04 * invT - 4.809498957000000e+01 + + 3.831876370000000e+00 * logT - 5.929077700000000e-02 * T + + 1.534816246666667e-05 * T2 - 3.119293608333334e-09 * T3 + + 3.108617095000000e-13 * T4; } else { - // species 43: C3H5-S - species[43] = +2.834849130000000e+04 * invT + 2.531681769000000e+01 - - 7.887658790000000e+00 * logT - 5.650629550000000e-03 * T + - 6.403552166666666e-07 * T2 - 4.949855641666667e-11 * T3 + - 1.717835875000000e-15 * T4; - // species 64: TC4H9O2H - species[64] = -3.832016870000000e+04 * invT + 9.698479150000000e+01 - - 1.916170410000000e+01 * logT - 1.045786245000000e-02 * T + - 1.212244701666667e-06 * T2 - 9.515082416666666e-11 * T3 + - 3.337885675000000e-15 * T4; - // species 71: IC4H6OH - species[71] = -7.693782280000000e+03 * invT + 6.168662320000000e+01 - - 1.403109260000000e+01 * logT - 7.765877050000000e-03 * T + - 8.879249350000000e-07 * T2 - 6.906549183333334e-11 * T3 + - 2.407726285000000e-15 * T4; - // species 84: CC5H9-B - species[84] = +4.954210770000000e+03 * invT + 6.423632979999999e+01 - - 1.374881770000000e+01 * logT - 1.064843340000000e-02 * T + - 1.219445175000000e-06 * T2 - 9.493975833333333e-11 * T3 + - 3.311614460000000e-15 * T4; - // species 98: YC7H15O2 - species[98] = -3.391335840000000e+04 * invT + 1.379723088000000e+02 - - 2.637773680000000e+01 * logT - 1.704979670000000e-02 * T + - 1.961975800000000e-06 * T2 - 1.532348333333333e-10 * T3 + - 5.356660250000001e-15 * T4; - // species 110: CC8H17 - species[110] = -1.827617900000000e+04 * invT + 1.342065498000000e+02 - - 2.514971580000000e+01 * logT - 1.855484225000000e-02 * T + - 2.114241383333333e-06 * T2 - 1.640611908333333e-10 * T3 + - 5.709694700000001e-15 * T4; - // species 121: AC8H16OOH-B - species[121] = -2.951198900000000e+04 * invT + 1.741193543000000e+02 - - 3.255109430000000e+01 * logT - 1.739933660000000e-02 * T + - 1.974076500000000e-06 * T2 - 1.528465650000000e-10 * T3 + - 5.313162750000000e-15 * T4; - // species 127: DC8H16OOH-B - species[127] = -2.910937200000000e+04 * invT + 1.752164863000000e+02 - - 3.255109430000000e+01 * logT - 1.739933660000000e-02 * T + - 1.974076500000000e-06 * T2 - 1.528465650000000e-10 * T3 + - 5.313162750000000e-15 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -3.056685540000000e+04 * invT + 1.186000191000000e+02 - - 2.302316910000000e+01 * logT - 1.488967680000000e-02 * T + - 1.715612216666667e-06 * T2 - 1.341186541666667e-10 * T3 + - 4.691652900000000e-15 * T4; + // species 100: ACC6H9-A + species[100] = +1.497551340000000e+04 * invT + 8.656569199999998e+01 - + 1.753402610000000e+01 * logT - 1.023809720000000e-02 * T + + 1.166393333333333e-06 * T2 - 9.048562500000000e-11 * T3 + + 3.148240375000000e-15 * T4; + // species 101: ACC6H9-D + species[101] = +1.497551340000000e+04 * invT + 8.656569199999998e+01 - + 1.753402610000000e+01 * logT - 1.023809720000000e-02 * T + + 1.166393333333333e-06 * T2 - 9.048562500000000e-11 * T3 + + 3.148240375000000e-15 * T4; + // species 119: CC8H17O + species[119] = -3.651647170000000e+04 * invT + 1.621506429000000e+02 - + 2.944594290000000e+01 * logT - 1.797082155000000e-02 * T + + 2.044789400000000e-06 * T2 - 1.585279941666667e-10 * T3 + + 5.513783750000000e-15 * T4; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = -2.831401900000000e+03 * invT - 5.932039050000000e+00 - + 3.056742280000000e+00 * logT - 5.966781700000000e-03 * T + + 1.454168838333333e-06 * T2 - 3.189842116666666e-10 * T3 + + 3.614439755000000e-14 * T4; + } else { + // species 15: CH2OH + species[15] = -3.614755400000000e+03 * invT + 8.911538759999999e+00 - + 5.418759130000000e+00 * logT - 2.830926220000000e-03 * T + + 3.124518933333333e-07 * T2 - 2.370349483333333e-11 * T3 + + 8.114989900000001e-16 * T4; } // species with midpoint at T=1400 kelvin @@ -4451,504 +4727,224 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.462966285000000e-15 * T4; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: C3H6OOH2-1O2 - species[51] = -2.088293710000000e+04 * invT - 1.750282966000000e+01 - - 2.651965840000000e+00 * logT - 2.873190745000000e-02 * T + - 7.869847783333333e-06 * T2 - 1.713262975000000e-09 * T3 + - 1.843936935000000e-13 * T4; - // species 56: IC4H9 - species[56] = +6.761536370000000e+03 * invT - 2.670157983500000e+01 + - 2.214578350000000e-01 * logT - 2.318781620000000e-02 * T + - 4.804715333333333e-06 * T2 - 8.001672050000000e-10 * T3 + - 6.951051700000000e-14 * T4; - // species 65: IC4H7O - species[65] = +4.869792330000000e+03 * invT - 1.770659303000000e+01 - - 1.747006870000000e+00 * logT - 2.038917180000000e-02 * T + - 4.079170716666667e-06 * T2 - 5.887524650000000e-10 * T3 + - 3.757852945000000e-14 * T4; - // species 77: TC3H6O2CHO - species[77] = -2.273941540000000e+04 * invT - 1.789629257000000e+01 - - 2.178833830000000e+00 * logT - 2.707979160000000e-02 * T + - 6.390598100000000e-06 * T2 - 1.152567533333333e-09 * T3 + - 1.020950735000000e-13 * T4; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -4.056570720000000e+04 * invT - 7.908740714000001e+01 + + 9.591872840000001e+00 * logT - 6.411823849999999e-02 * T + + 1.672108066666667e-05 * T2 - 3.365707966666667e-09 * T3 + + 3.286668625000000e-13 * T4; } else { - // species 51: C3H6OOH2-1O2 - species[51] = -2.644121150000000e+04 * invT + 8.692720950000000e+01 - - 1.917591590000000e+01 * logT - 7.992850649999999e-03 * T + - 9.355106300000000e-07 * T2 - 7.390670791666666e-11 * T3 + - 2.604385200000000e-15 * T4; - // species 56: IC4H9 - species[56] = +2.119520510000000e+03 * invT + 5.300042080000000e+01 - - 1.212769300000000e+01 * logT - 9.934474699999999e-03 * T + - 1.143228340000000e-06 * T2 - 8.928460666666668e-11 * T3 + - 3.120923045000000e-15 * T4; - // species 65: IC4H7O - species[65] = +6.114436439999999e+02 * invT + 5.702764530000000e+01 - - 1.334576150000000e+01 * logT - 8.060929400000000e-03 * T + - 9.072940049999999e-07 * T2 - 6.984994783333334e-11 * T3 + - 2.418041400000000e-15 * T4; - // species 77: TC3H6O2CHO - species[77] = -2.854471910000000e+04 * invT + 8.680211100000000e+01 - - 1.855344430000000e+01 * logT - 8.438719450000000e-03 * T + - 9.845882750000000e-07 * T2 - 7.762650708333333e-11 * T3 + - 2.731725935000000e-15 * T4; + // species 129: IC8ETERAC + species[129] = -5.279138420000000e+04 * invT + 1.546708036000000e+02 - + 2.742475960000000e+01 * logT - 1.819610855000000e-02 * T + + 2.071525383333333e-06 * T2 - 1.606794025000000e-10 * T3 + + 5.590922750000000e-15 * T4; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +6.388329560000000e+03 * invT - 2.359750061400000e+01 - - 8.491599860000000e-01 * logT - 1.910426600000000e-02 * T + - 2.493779950000000e-06 * T2 - 1.704160091666667e-11 * T3 - - 4.121272185000000e-14 * T4; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +4.257702150000000e+03 * invT - 1.590023447000000e+01 - + 1.362420130000000e+00 * logT - 1.576369860000000e-02 * T + + 5.003648916666666e-06 * T2 - 1.234725933333333e-09 * T3 + + 1.439857650000000e-13 * T4; } else { - // species 55: SC4H9 - species[55] = +1.963824290000000e+03 * invT + 4.785609760000000e+01 - - 1.169343040000000e+01 * logT - 9.820114350000001e-03 * T + - 1.108844195000000e-06 * T2 - 8.552657916666665e-11 * T3 + - 2.964131470000000e-15 * T4; + // species 38: C2H3CO + species[38] = +1.929695140000000e+03 * invT + 3.346394636000000e+01 - + 9.374676760000000e+00 * logT - 3.956484500000000e-03 * T + + 4.453304666666666e-07 * T2 - 3.425961916666666e-11 * T3 + + 1.184894905000000e-15 * T4; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +4.047809800000000e+03 * invT - 9.069733290000000e+00 - - 3.043001810000000e+00 * logT - 1.456381295000000e-02 * T + - 6.689779766666666e-07 * T2 + 4.085616450000000e-10 * T3 - - 8.200744550000000e-14 * T4; - // species 78: CH2CCH2OH - species[78] = +1.179356150000000e+04 * invT - 1.232600806000000e+01 - - 2.884225440000000e+00 * logT - 1.212140355000000e-02 * T + - 1.902537800000000e-06 * T2 - 1.431461116666667e-10 * T3 - - 7.108872700000000e-15 * T4; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -2.881976490000000e+04 * invT - 7.124049571000000e+01 + + 7.800490410000000e+00 * logT - 6.179043850000000e-02 * T + + 1.597702548333334e-05 * T2 - 3.196210516666667e-09 * T3 + + 3.108807140000000e-13 * T4; + // species 130: IC8ETERBD + species[130] = -2.881976490000000e+04 * invT - 7.014336431000000e+01 + + 7.800490410000000e+00 * logT - 6.179043850000000e-02 * T + + 1.597702548333334e-05 * T2 - 3.196210516666667e-09 * T3 + + 3.108807140000000e-13 * T4; } else { - // species 57: TC4H9 - species[57] = +3.183111890000000e+02 * invT + 4.265263410000000e+01 - - 1.058550830000000e+01 * logT - 1.059460275000000e-02 * T + - 1.219447266666667e-06 * T2 - 9.524681083333334e-11 * T3 + - 3.329494175000000e-15 * T4; - // species 78: CH2CCH2OH - species[78] = +9.132128839999999e+03 * invT + 3.220831357000000e+01 - - 9.707020269999999e+00 * logT - 5.698633000000000e-03 * T + - 6.299899366666667e-07 * T2 - 4.793410641666666e-11 * T3 + - 1.646145625000000e-15 * T4; + // species 128: IC8ETERAB + species[128] = -4.059121340000000e+04 * invT + 1.529754964000000e+02 - + 2.767980140000000e+01 * logT - 1.796615030000000e-02 * T + + 2.051210950000000e-06 * T2 - 1.593910066666667e-10 * T3 + + 5.552712700000000e-15 * T4; + // species 130: IC8ETERBD + species[130] = -4.059121340000000e+04 * invT + 1.540726274000000e+02 - + 2.767980140000000e+01 * logT - 1.796615030000000e-02 * T + + 2.051210950000000e-06 * T2 - 1.593910066666667e-10 * T3 + + 5.552712700000000e-15 * T4; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -2.760547370000000e+04 * invT - 2.861813528200000e+01 + - 2.730213820000000e-01 * logT - 2.448481535000000e-02 * T + - 5.212834150000000e-06 * T2 - 8.337745416666667e-10 * T3 + - 6.375603700000000e-14 * T4; - // species 80: AC5H10 - species[80] = -6.395472970000000e+03 * invT - 2.766778840300000e+01 + - 2.766306030000000e-01 * logT - 2.767696400000000e-02 * T + - 5.908327000000000e-06 * T2 - 9.968904500000000e-10 * T3 + - 8.493912099999999e-14 * T4; - // species 83: AC5H9-C - species[83] = +1.062672220000000e+04 * invT - 2.827375446300000e+01 + - 5.800514630000000e-01 * logT - 2.681574190000000e-02 * T + - 5.821592350000000e-06 * T2 - 9.887379916666666e-10 * T3 + - 8.388876300000000e-14 * T4; - // species 97: YC7H13O-Y2 - species[97] = -1.033333550000000e+04 * invT - 3.311318795700000e+01 + - 7.271016570000000e-01 * logT - 4.435681920000000e-02 * T + - 1.110806368333333e-05 * T2 - 2.167884383333333e-09 * T3 + - 2.064706285000000e-13 * T4; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +2.595785890000000e+04 * invT - 6.560160050000000e+00 - + 2.067426670000000e+00 * logT - 7.328425300000000e-03 * T + + 2.549117716666666e-06 * T2 - 6.924714675000000e-10 * T3 + + 8.646608750000000e-14 * T4; + // species 50: C3H6OOH2-1 + species[50] = -1.893779180000000e+03 * invT - 1.792588870000000e+01 - + 2.091939500000000e+00 * logT - 2.346101970000000e-02 * T + + 6.504680516666666e-06 * T2 - 1.436512108333333e-09 * T3 + + 1.539844895000000e-13 * T4; } else { - // species 66: IC3H7CHO - species[66] = -3.269367710000000e+04 * invT + 6.147722040000000e+01 - - 1.375016560000000e+01 * logT - 9.156336100000001e-03 * T + - 1.047621048333333e-06 * T2 - 8.152089633333332e-11 * T3 + - 2.842693265000000e-15 * T4; - // species 80: AC5H10 - species[80] = -1.180045200000000e+04 * invT + 6.762660459999999e+01 - - 1.456140870000000e+01 * logT - 1.126852690000000e-02 * T + - 1.283500100000000e-06 * T2 - 9.955655833333333e-11 * T3 + - 3.463524040000000e-15 * T4; - // species 83: AC5H9-C - species[83] = +5.295670200000000e+03 * invT + 6.628674440000000e+01 - - 1.415895190000000e+01 * logT - 1.042380780000000e-02 * T + - 1.189871558333333e-06 * T2 - 9.243556916666667e-11 * T3 + - 3.219347355000000e-15 * T4; - // species 97: YC7H13O-Y2 - species[97] = -1.876909280000000e+04 * invT + 1.265179190000000e+02 - - 2.448955700000000e+01 * logT - 1.362496390000000e-02 * T + - 1.511466680000000e-06 * T2 - 1.152898975000000e-10 * T3 + - 3.966495685000000e-15 * T4; + // species 27: C2H2 + species[27] = +2.526971180000000e+04 * invT + 1.079586549000000e+01 - + 4.982651640000000e+00 * logT - 2.129964650000000e-03 * T + + 2.291392050000000e-07 * T2 - 1.705983033333333e-11 * T3 + + 5.759587000000000e-16 * T4; + // species 50: C3H6OOH2-1 + species[50] = -5.673816200000000e+03 * invT + 5.779342180000000e+01 - + 1.421632210000000e+01 * logT - 7.169122500000000e-03 * T + + 7.966741283333334e-07 * T2 - 6.076109450000000e-11 * T3 + + 2.088809865000000e-15 * T4; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = -2.247874950000000e+04 * invT - 2.010873964000000e+01 - - 2.394244260000000e+00 * logT - 3.382862745000000e-02 * T + - 8.618061366666666e-06 * T2 - 1.756633675000000e-09 * T3 + - 1.799801865000000e-13 * T4; - // species 81: BC5H10 - species[81] = -8.152123350000000e+03 * invT - 1.895651643000000e+01 - - 1.202741470000000e+00 * logT - 2.394360535000000e-02 * T + - 4.135746100000000e-06 * T2 - 4.779286291666666e-10 * T3 + - 1.956333425000000e-14 * T4; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = -1.428690540000000e+04 * invT - 2.142415620000000e+00 - + 3.190363520000000e+00 * logT - 4.472099860000000e-04 * T + + 5.415459383333333e-09 * T2 + 8.716663916666667e-12 * T3 - + 1.209828465000000e-15 * T4; } else { - // species 68: IC4H8OOH-IO2 - species[68] = -2.926648890000000e+04 * invT + 1.039510388000000e+02 - - 2.189695810000000e+01 * logT - 1.048189370000000e-02 * T + - 1.224441500000000e-06 * T2 - 9.660549499999999e-11 * T3 + - 3.401127065000000e-15 * T4; - // species 81: BC5H10 - species[81] = -1.315769430000000e+04 * invT + 6.440292909999999e+01 - - 1.399454430000000e+01 * logT - 1.147232910000000e-02 * T + - 1.304323588333333e-06 * T2 - 1.010501916666667e-10 * T3 + - 3.512592285000000e-15 * T4; + // species 8: CO + species[8] = -1.427185390000000e+04 * invT - 2.605082870000000e+00 - + 3.112168900000000e+00 * logT - 5.797414150000000e-04 * T + + 5.641339366666666e-08 * T2 - 3.678359150000000e-12 * T3 + + 1.064311140000000e-16 * T4; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = -2.145123340000000e+04 * invT - 1.825908431000000e+01 - - 1.690998990000000e+00 * logT - 2.135844455000000e-02 * T + - 4.154694916666667e-06 * T2 - 5.841346016666666e-10 * T3 + - 3.616314140000000e-14 * T4; - // species 92: YC7H15 - species[92] = -5.785125130000000e+03 * invT - 2.325685244000000e+01 - - 1.308971060000000e+00 * logT - 3.480682210000000e-02 * T + - 5.519167616666666e-06 * T2 - 4.857402133333334e-10 * T3 - - 1.772136570000000e-15 * T4; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +1.810883210000000e+03 * invT - 6.152097560000001e+00 - + 3.392227610000000e+00 * logT - 1.770345445000000e-02 * T - + 2.000334666666666e-06 * T2 + 1.950938625000000e-09 * T3 - + 3.399979685000000e-13 * T4; } else { - // species 70: IC4H7OH - species[70] = -2.582556880000000e+04 * invT + 5.796891340000000e+01 - - 1.350434190000000e+01 * logT - 8.932348400000000e-03 * T + - 9.988406183333333e-07 * T2 - 7.655980341666667e-11 * T3 + - 2.642176510000000e-15 * T4; - // species 92: YC7H15 - species[92] = -1.349787740000000e+04 * invT + 1.022793735000000e+02 - - 2.045814710000000e+01 * logT - 1.715381805000000e-02 * T + - 1.968377250000000e-06 * T2 - 1.534413425000000e-10 * T3 + - 5.356690300000000e-15 * T4; + // species 102: NEOC5H11 + species[102] = -6.451386070000000e+03 * invT + 1.104210231000000e+02 - + 2.031016590000000e+01 * logT - 1.073233485000000e-02 * T + + 1.286876271666667e-06 * T2 - 1.033189016666667e-10 * T3 + + 3.682037820000001e-15 * T4; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = -1.572031170000000e+04 * invT - 2.097624560700000e+01 - - 6.271837930000000e-01 * logT - 2.333901270000000e-02 * T + - 6.240510516666666e-06 * T2 - 1.319421183333333e-09 * T3 + - 1.369760775000000e-13 * T4; - // species 105: TC4H9CHO - species[105] = -3.147406290000000e+04 * invT - 3.488933033000000e+01 + - 1.755882330000000e+00 * logT - 3.443706080000000e-02 * T + - 8.286017850000000e-06 * T2 - 1.524347083333333e-09 * T3 + - 1.360284670000000e-13 * T4; - // species 107: IC8H18 - species[107] = -2.994468750000000e+04 * invT - 4.916085903000000e+01 + - 4.208688930000000e+00 * logT - 5.572029050000000e-02 * T + - 1.318910970000000e-05 * T2 - 2.436718683333333e-09 * T3 + - 2.218715955000000e-13 * T4; - // species 108: AC8H17 - species[108] = -5.335141960000000e+03 * invT - 4.796662010999999e+01 + - 3.419447410000000e+00 * logT - 5.340159450000000e-02 * T + - 1.275685938333333e-05 * T2 - 2.377847350000000e-09 * T3 + - 2.182393245000000e-13 * T4; - // species 111: DC8H17 - species[111] = -5.737758970000000e+03 * invT - 4.686948881000001e+01 + - 3.419447410000000e+00 * logT - 5.340159450000000e-02 * T + - 1.275685938333333e-05 * T2 - 2.377847350000000e-09 * T3 + - 2.182393245000000e-13 * T4; + // species with midpoint at T=1462 kelvin + if (T < 1462) { + // species 19: CH4 + species[19] = -1.014240990000000e+04 * invT + 2.493364240000000e+00 - + 3.721130200000000e+00 * logT + 1.251466445000000e-03 * T - + 3.170775566666666e-06 * T2 + 1.223927108333333e-09 * T3 - + 1.718955760000000e-13 * T4; + // species 86: CC5H9O-B + species[86] = -1.826298800000000e+03 * invT - 3.112742390000000e+01 - + 3.193772600000000e+00 * logT - 2.183600245000000e-02 * T + + 1.163929220000000e-06 * T2 + 8.743297583333333e-10 * T3 - + 1.945908010000000e-13 * T4; } else { - // species 72: IC3H5CHO - species[72] = -2.000252740000000e+04 * invT + 6.093884890000000e+01 - - 1.362039580000000e+01 * logT - 6.895859600000000e-03 * T + - 7.889501966666667e-07 * T2 - 6.138793549999999e-11 * T3 + - 2.100489870000000e-15 * T4; - // species 105: TC4H9CHO - species[105] = -3.840928870000000e+04 * invT + 9.339432700000000e+01 - - 1.840563590000000e+01 * logT - 1.076412115000000e-02 * T + - 1.231092550000000e-06 * T2 - 9.578499916666666e-11 * T3 + - 3.340018725000000e-15 * T4; - // species 107: IC8H18 - species[107] = -4.079581770000000e+04 * invT + 1.504148540000000e+02 - - 2.713735900000000e+01 * logT - 1.895024450000000e-02 * T + - 2.157289300000000e-06 * T2 - 1.673003100000000e-10 * T3 + - 5.820029000000000e-15 * T4; - // species 108: AC8H17 - species[108] = -1.572296920000000e+04 * invT + 1.437080912000000e+02 - - 2.670697820000000e+01 * logT - 1.788303005000000e-02 * T + - 2.036311733333333e-06 * T2 - 1.579471916666666e-10 * T3 + - 5.495392150000000e-15 * T4; - // species 111: DC8H17 - species[111] = -1.612558620000000e+04 * invT + 1.448052232000000e+02 - - 2.670697820000000e+01 * logT - 1.788303005000000e-02 * T + - 2.036311733333333e-06 * T2 - 1.579471916666666e-10 * T3 + - 5.495392150000000e-15 * T4; + // species 19: CH4 + species[19] = -1.138357040000000e+04 * invT + 8.771790360000001e+00 - + 4.096176530000000e+00 * logT - 3.721654225000000e-03 * T + + 4.397865000000000e-07 * T2 - 3.496480033333333e-11 * T3 + + 1.237540250000000e-15 * T4; + // species 86: CC5H9O-B + species[86] = -9.811130590000001e+03 * invT + 9.235807360000000e+01 - + 2.164817950000000e+01 * logT - 9.020308649999999e-03 * T + + 1.083637896666667e-06 * T2 - 8.711142666666667e-11 * T3 + + 3.107179990000000e-15 * T4; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = -2.183912620000000e+04 * invT - 2.544338094100000e+01 - - 3.708302590000000e-01 * logT - 2.692378305000000e-02 * T + - 6.374626083333333e-06 * T2 - 1.107351975000000e-09 * T3 + - 8.961436500000000e-14 * T4; - // species 112: IC8H16 - species[112] = -1.640024960000000e+04 * invT - 4.168151127000000e+01 + - 2.796104470000000e+00 * logT - 5.041808600000000e-02 * T + - 1.187084418333333e-05 * T2 - 2.172165200000000e-09 * T3 + - 1.950159070000000e-13 * T4; - // species 115: BC8H17O2 - species[115] = -2.640143080000000e+04 * invT - 4.710459266000000e+01 + - 3.070023560000000e+00 * logT - 6.132021900000000e-02 * T + - 1.620337940000000e-05 * T2 - 3.409396875000000e-09 * T3 + - 3.545512735000000e-13 * T4; - // species 116: CC8H17O2 - species[116] = -2.688920490000000e+04 * invT - 3.807308016000000e+01 + - 1.801437660000000e+00 * logT - 5.901525550000000e-02 * T + - 1.517718276666667e-05 * T2 - 3.112336341666667e-09 * T3 + - 3.169996535000000e-13 * T4; - // species 118: CC8H17O2H - species[118] = -4.372532520000000e+04 * invT - 4.326125324000000e+01 + - 2.845053940000000e+00 * logT - 6.360001400000000e-02 * T + - 1.661708068333333e-05 * T2 - 3.409283933333333e-09 * T3 + - 3.440749255000000e-13 * T4; - // species 120: AC8H16OOH-A - species[120] = -1.643312590000000e+04 * invT - 4.362073677000000e+01 + - 1.849007270000000e+00 * logT - 5.923518800000000e-02 * T + - 1.499348545000000e-05 * T2 - 2.969030616666667e-09 * T3 + - 2.898715755000000e-13 * T4; - // species 125: CC8H16OOH-A - species[125] = -1.911545290000000e+04 * invT - 4.207725920000000e+01 + - 2.057512700000000e+00 * logT - 6.128290100000000e-02 * T + - 1.618406540000000e-05 * T2 - 3.350385116666666e-09 * T3 + - 3.405014755000000e-13 * T4; - // species 136: IC8KETAB - species[136] = -5.332548470000000e+04 * invT - 4.704459723999999e+01 + - 2.377867540000000e+00 * logT - 6.249963700000000e-02 * T + - 1.635080563333333e-05 * T2 - 3.296444025000000e-09 * T3 + - 3.240487265000000e-13 * T4; - // species 141: TC4H9COC2H4S - species[141] = -2.098633860000000e+04 * invT - 4.449058300999999e+01 + - 2.865004410000000e+00 * logT - 4.727937010000000e-02 * T + - 1.197304190000000e-05 * T2 - 2.367465908333333e-09 * T3 + - 2.304419940000000e-13 * T4; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = -1.411883970000000e+04 * invT - 5.093660359999999e+00 - + 3.007541970000000e+00 * logT - 1.523647480000000e-03 * T - + 8.751820766666666e-07 * T2 + 4.266827341666667e-10 * T3 - + 6.356689749999999e-14 * T4; } else { - // species 74: TC3H6OCHO - species[74] = -2.758719410000000e+04 * invT + 8.076425170000000e+01 - - 1.703712870000000e+01 * logT - 7.720032250000000e-03 * T + - 8.805548100000000e-07 * T2 - 6.842377891666667e-11 * T3 + - 2.384492145000000e-15 * T4; - // species 112: IC8H16 - species[112] = -2.624583240000000e+04 * invT + 1.396039476000000e+02 - - 2.567567460000000e+01 * logT - 1.709009990000000e-02 * T + - 1.933382533333333e-06 * T2 - 1.493295650000000e-10 * T3 + - 5.180650100000000e-15 * T4; - // species 115: BC8H17O2 - species[115] = -3.774577530000000e+04 * invT + 1.676659615000000e+02 - - 3.093516150000000e+01 * logT - 1.870512820000000e-02 * T + - 2.151182833333333e-06 * T2 - 1.679540416666667e-10 * T3 + - 5.869945550000001e-15 * T4; - // species 116: CC8H17O2 - species[116] = -3.796488550000000e+04 * invT + 1.694286155000000e+02 - - 3.097216950000000e+01 * logT - 1.866830410000000e-02 * T + - 2.145402983333333e-06 * T2 - 1.674228866666667e-10 * T3 + - 5.849453600000001e-15 * T4; - // species 118: CC8H17O2H - species[118] = -5.588594370000000e+04 * invT + 1.862887073000000e+02 - - 3.344926630000000e+01 * logT - 1.873804295000000e-02 * T + - 2.158254816666667e-06 * T2 - 1.686939316666667e-10 * T3 + - 5.900675999999999e-15 * T4; - // species 120: AC8H16OOH-A - species[120] = -2.804433910000000e+04 * invT + 1.728444186000000e+02 - - 3.227336660000000e+01 * logT - 1.800179570000000e-02 * T + - 2.076410716666667e-06 * T2 - 1.624518800000000e-10 * T3 + - 5.686120950000000e-15 * T4; - // species 125: CC8H16OOH-A - species[125] = -3.081892540000000e+04 * invT + 1.796323142000000e+02 - - 3.302527620000000e+01 * logT - 1.767209265000000e-02 * T + - 2.037728583333333e-06 * T2 - 1.593924558333333e-10 * T3 + - 5.578250850000000e-15 * T4; - // species 136: IC8KETAB - species[136] = -6.577458210000000e+04 * invT + 1.877492600000000e+02 - - 3.471340000000000e+01 * logT - 1.709726125000000e-02 * T + - 1.982545316666667e-06 * T2 - 1.556712466666667e-10 * T3 + - 5.462793900000000e-15 * T4; - // species 141: TC4H9COC2H4S - species[141] = -3.026120300000000e+04 * invT + 1.286427865000000e+02 - - 2.443117750000000e+01 * logT - 1.428023795000000e-02 * T + - 1.644985111666667e-06 * T2 - 1.285896308333333e-10 * T3 + - 4.498308855000001e-15 * T4; + // species 10: CH2O + species[10] = -1.492872580000000e+04 * invT + 2.955428469999999e+00 - + 4.020683940000000e+00 * logT - 2.549517085000000e-03 * T + + 2.940508000000000e-07 * T2 - 2.300215658333333e-11 * T3 + + 8.049902100000000e-16 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = -1.510950460000000e+04 * invT - 1.246256728000000e+01 - - 2.991174020000000e+00 * logT - 2.516746390000000e-02 * T + - 5.938001016666667e-06 * T2 - 1.116267950000000e-09 * T3 + - 1.055267045000000e-13 * T4; - // species 93: XC7H14 - species[93] = -1.320213840000000e+04 * invT - 3.568578957000000e+01 + - 1.330814970000000e+00 * logT - 4.105411760000000e-02 * T + - 9.152055050000001e-06 * T2 - 1.619041233333333e-09 * T3 + - 1.444432710000000e-13 * T4; - // species 94: YC7H14 - species[94] = -1.459715380000000e+04 * invT - 3.275185154900000e+01 + - 8.422326490000001e-01 * logT - 3.948991485000000e-02 * T + - 8.409574583333334e-06 * T2 - 1.407783733333333e-09 * T3 + - 1.186009935000000e-13 * T4; - // species 95: XC7H13-Z - species[95] = +3.801388210000000e+03 * invT - 3.635729405000000e+01 + - 1.646353150000000e+00 * logT - 4.022549745000000e-02 * T + - 9.081524216666666e-06 * T2 - 1.615839750000000e-09 * T3 + - 1.440411910000000e-13 * T4; - // species 103: NEOC5H11O2 - species[103] = -1.605643980000000e+04 * invT - 2.911393111600000e+01 + - 3.917755160000000e-01 * logT - 3.761500140000000e-02 * T + - 9.429792416666666e-06 * T2 - 1.889373800000000e-09 * T3 + - 1.892226850000000e-13 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -3.750954200000000e+04 * invT - 3.743646923600000e+01 + - 6.845830360000000e-01 * logT - 6.571395650000000e-02 * T + - 1.776473116666667e-05 * T2 - 3.787265658333333e-09 * T3 + - 3.970653955000001e-13 * T4; - } else { - // species 76: IC4H7OOH - species[76] = -2.000406860000000e+04 * invT + 7.639806340000000e+01 - - 1.692345640000000e+01 * logT - 8.919838450000000e-03 * T + - 1.023788798333333e-06 * T2 - 7.982458566666667e-11 * T3 + - 2.787191520000000e-15 * T4; - // species 93: XC7H14 - species[93] = -2.121170500000000e+04 * invT + 1.073982815000000e+02 - - 2.101640300000000e+01 * logT - 1.576072985000000e-02 * T + - 1.801232450000000e-06 * T2 - 1.400334925000000e-10 * T3 + - 4.879461565000000e-15 * T4; - // species 94: YC7H14 - species[94] = -2.239456090000000e+04 * invT + 1.044340884000000e+02 - - 2.050743230000000e+01 * logT - 1.598220835000000e-02 * T + - 1.826979633333333e-06 * T2 - 1.420531133333333e-10 * T3 + - 4.950180600000000e-15 * T4; - // species 95: XC7H13-Z - species[95] = -4.137797650000000e+03 * invT + 1.060953170000000e+02 - - 2.061940690000000e+01 * logT - 1.491398950000000e-02 * T + - 1.707394733333333e-06 * T2 - 1.328974391666667e-10 * T3 + - 4.634790190000000e-15 * T4; - // species 103: NEOC5H11O2 - species[103] = -2.324263350000000e+04 * invT + 1.038287035000000e+02 - - 2.054833170000000e+01 * logT - 1.231523250000000e-02 * T + - 1.418197980000000e-06 * T2 - 1.108242700000000e-10 * T3 + - 3.875658405000000e-15 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -4.998768290000000e+04 * invT + 1.992817221000000e+02 - - 3.681286110000000e+01 * logT - 1.856514165000000e-02 * T + - 2.152771533333333e-06 * T2 - 1.690195625000000e-10 * T3 + - 5.930417250000000e-15 * T4; - } - - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -3.511227390000000e+03 * invT - 4.317777982000000e+01 + - 2.728112120000000e+00 * logT - 1.901772415000000e-02 * T + - 3.279702200000000e-06 * T2 - 4.246288083333333e-10 * T3 + - 3.643945460000000e-14 * T4; - } else { - // species 87: CH3CHCHO - species[87] = -8.344560620000000e+03 * invT + 3.004296920000000e+01 - - 8.277720900000000e+00 * logT - 9.784359400000000e-03 * T + - 1.412625148333334e-06 * T2 - 1.277081066666667e-10 * T3 + - 4.932207710000000e-15 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = +2.105065730000000e+04 * invT - 3.372698080000001e+01 + - 1.708498400000000e+00 * logT - 3.612163370000000e-02 * T + - 1.036917510000000e-05 * T2 - 2.363327158333333e-09 * T3 + - 2.614351740000000e-13 * T4; - // species 101: ACC6H9-D - species[101] = +2.105065730000000e+04 * invT - 3.372698080000001e+01 + - 1.708498400000000e+00 * logT - 3.612163370000000e-02 * T + - 1.036917510000000e-05 * T2 - 2.363327158333333e-09 * T3 + - 2.614351740000000e-13 * T4; - // species 119: CC8H17O - species[119] = -2.545901820000000e+04 * invT - 4.809498957000000e+01 + - 3.831876370000000e+00 * logT - 5.929077700000000e-02 * T + - 1.534816246666667e-05 * T2 - 3.119293608333334e-09 * T3 + - 3.108617095000000e-13 * T4; + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = +1.524594250000000e+04 * invT - 3.390792532000000e+01 + + 1.629651220000000e+00 * logT - 1.467277430000000e-02 * T + + 4.062292500000000e-06 * T2 - 8.376860416666666e-10 * T3 + + 8.062951800000000e-14 * T4; } else { - // species 100: ACC6H9-A - species[100] = +1.497551340000000e+04 * invT + 8.656569199999998e+01 - - 1.753402610000000e+01 * logT - 1.023809720000000e-02 * T + - 1.166393333333333e-06 * T2 - 9.048562500000000e-11 * T3 + - 3.148240375000000e-15 * T4; - // species 101: ACC6H9-D - species[101] = +1.497551340000000e+04 * invT + 8.656569199999998e+01 - - 1.753402610000000e+01 * logT - 1.023809720000000e-02 * T + - 1.166393333333333e-06 * T2 - 9.048562500000000e-11 * T3 + - 3.148240375000000e-15 * T4; - // species 119: CC8H17O - species[119] = -3.651647170000000e+04 * invT + 1.621506429000000e+02 - - 2.944594290000000e+01 * logT - 1.797082155000000e-02 * T + - 2.044789400000000e-06 * T2 - 1.585279941666667e-10 * T3 + - 5.513783750000000e-15 * T4; + // species 34: C2H3O1-2 + species[34] = +1.264422000000000e+04 * invT + 1.926912171000000e+01 - + 6.884864710000000e+00 * logT - 3.473602505000000e-03 * T + + 3.720244966666667e-07 * T2 - 2.768256391666667e-11 * T3 + + 9.356227749999999e-16 * T4; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +1.810883210000000e+03 * invT - 6.152097560000001e+00 - - 3.392227610000000e+00 * logT - 1.770345445000000e-02 * T - - 2.000334666666666e-06 * T2 + 1.950938625000000e-09 * T3 - - 3.399979685000000e-13 * T4; + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +9.459397080000000e+02 * invT - 1.060717667000000e+01 - + 2.230580230000000e+00 * logT - 4.265892930000000e-03 * T - + 1.702777066666667e-07 * T2 + 2.842057633333333e-10 * T3 - + 4.973455190000000e-14 * T4; } else { - // species 102: NEOC5H11 - species[102] = -6.451386070000000e+03 * invT + 1.104210231000000e+02 - - 2.031016590000000e+01 * logT - 1.073233485000000e-02 * T + - 1.286876271666667e-06 * T2 - 1.033189016666667e-10 * T3 + - 3.682037820000001e-15 * T4; + // species 16: CH3O + species[16] = -2.992088810000000e+02 * invT + 6.225272120000000e+00 - + 4.647870190000000e+00 * logT - 3.454153415000000e-03 * T + + 3.906746266666666e-07 * T2 - 3.016621416666667e-11 * T3 + + 1.046267705000000e-15 * T4; } - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -2.881976490000000e+04 * invT - 7.124049571000000e+01 + - 7.800490410000000e+00 * logT - 6.179043850000000e-02 * T + - 1.597702548333334e-05 * T2 - 3.196210516666667e-09 * T3 + - 3.108807140000000e-13 * T4; - // species 130: IC8ETERBD - species[130] = -2.881976490000000e+04 * invT - 7.014336431000000e+01 + - 7.800490410000000e+00 * logT - 6.179043850000000e-02 * T + - 1.597702548333334e-05 * T2 - 3.196210516666667e-09 * T3 + - 3.108807140000000e-13 * T4; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +4.038599010000000e+03 * invT - 1.137932000000000e+00 - + 3.810499650000000e+00 * logT - 4.066349125000000e-04 * T - + 5.219411683333333e-07 * T2 + 1.995652233333333e-10 * T3 - + 2.534472770000000e-14 * T4; + // species 14: OCHO + species[14] = -2.022536470000000e+04 * invT - 1.608518018000000e+01 - + 1.352134520000000e+00 * logT - 7.504100200000000e-03 * T + + 1.831602350000000e-06 * T2 - 3.113998666666667e-10 * T3 + + 2.405072490000000e-14 * T4; } else { - // species 128: IC8ETERAB - species[128] = -4.059121340000000e+04 * invT + 1.529754964000000e+02 - - 2.767980140000000e+01 * logT - 1.796615030000000e-02 * T + - 2.051210950000000e-06 * T2 - 1.593910066666667e-10 * T3 + - 5.552712700000000e-15 * T4; - // species 130: IC8ETERBD - species[130] = -4.059121340000000e+04 * invT + 1.540726274000000e+02 - - 2.767980140000000e+01 * logT - 1.796615030000000e-02 * T + - 2.051210950000000e-06 * T2 - 1.593910066666667e-10 * T3 + - 5.552712700000000e-15 * T4; + // species 11: HCO + species[11] = +3.974096840000000e+03 * invT - 2.804452920000000e+00 - + 3.441481640000000e+00 * logT - 1.760788595000000e-03 * T + + 2.068935300000000e-07 * T2 - 1.644405366666667e-11 * T3 + + 5.826930800000000e-16 * T4; + // species 14: OCHO + species[14] = -2.176984660000000e+04 * invT + 1.414203476000000e+01 - + 6.126287820000000e+00 * logT - 1.878014660000000e-03 * T + + 2.366839200000000e-07 * T2 - 1.970243333333333e-11 * T3 + + 7.208382549999999e-16 * T4; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -4.056570720000000e+04 * invT - 7.908740714000001e+01 + - 9.591872840000001e+00 * logT - 6.411823849999999e-02 * T + - 1.672108066666667e-05 * T2 - 3.365707966666667e-09 * T3 + - 3.286668625000000e-13 * T4; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +3.452644480000000e+03 * invT + 8.746285399999998e-01 - + 3.418962260000000e+00 * logT - 1.596279005000000e-04 * T + + 5.138211950000001e-08 * T2 - 3.036729116666666e-11 * T3 + + 5.009773950000000e-15 * T4; } else { - // species 129: IC8ETERAC - species[129] = -5.279138420000000e+04 * invT + 1.546708036000000e+02 - - 2.742475960000000e+01 * logT - 1.819610855000000e-02 * T + - 2.071525383333333e-06 * T2 - 1.606794025000000e-10 * T3 + - 5.590922750000000e-15 * T4; + // species 4: OH + species[4] = +3.699497200000000e+03 * invT - 2.933807850000000e+00 - + 2.853760400000000e+00 * logT - 5.149716700000000e-04 * T + + 3.877774616666667e-08 * T2 - 1.614589200000000e-12 * T3 + + 1.578799235000000e-17 * T4; } } @@ -4962,11 +4958,9 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = +2.54716300e+04 * invT + 1.96011760e+00 - 2.50000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -5103,99 +5097,159 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.45264448e+03 * invT - 1.25371460e-01 - - 3.41896226e+00 * logT - 1.59627901e-04 * T + - 5.13821195e-08 * T2 - 3.03672912e-11 * T3 + - 5.00977395e-15 * T4; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -3.51122739e+03 * invT - 4.41777798e+01 + + 2.72811212e+00 * logT - 1.90177241e-02 * T + + 3.27970220e-06 * T2 - 4.24628808e-10 * T3 + + 3.64394546e-14 * T4; } else { - // species 4: OH - species[4] = +3.69949720e+03 * invT - 3.93380785e+00 - - 2.85376040e+00 * logT - 5.14971670e-04 * T + - 3.87777462e-08 * T2 - 1.61458920e-12 * T3 + - 1.57879924e-17 * T4; + // species 87: CH3CHCHO + species[87] = -8.34456062e+03 * invT + 2.90429692e+01 - + 8.27772090e+00 * logT - 9.78435940e-03 * T + + 1.41262515e-06 * T2 - 1.27708107e-10 * T3 + + 4.93220771e-15 * T4; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = -1.42869054e+04 * invT - 3.14241562e+00 - - 3.19036352e+00 * logT - 4.47209986e-04 * T + - 5.41545938e-09 * T2 + 8.71666392e-12 * T3 - - 1.20982847e-15 * T4; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = -6.58577307e+03 * invT + 1.79483571e+01 - + 8.35352246e+00 * logT + 2.04369864e-03 * T - + 6.07029923e-06 * T2 + 2.27048094e-09 * T3 - + 3.03220133e-13 * T4; } else { - // species 8: CO - species[8] = -1.42718539e+04 * invT - 3.60508287e+00 - - 3.11216890e+00 * logT - 5.79741415e-04 * T + - 5.64133937e-08 * T2 - 3.67835915e-12 * T3 + - 1.06431114e-16 * T4; + // species 39: C2H5CO + species[39] = -1.00430305e+04 * invT + 3.78718351e+01 - + 1.00147418e+01 * logT - 8.07639805e-03 * T + + 1.10496020e-06 * T2 - 9.60755558e-11 * T3 + + 3.60631729e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = -4.84162830e+04 * invT - 7.23210551e+00 - - 2.57930490e+00 * logT - 4.12342493e-03 * T + - 1.07119341e-06 * T2 - 2.12197520e-10 * T3 + - 2.06015222e-14 * T4; - // species 49: C3H5O - species[49] = +9.58217784e+03 * invT - 2.13583963e+01 - - 1.19822582e+00 * logT - 1.52789918e-02 * T + - 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + - 2.09927281e-14 * T4; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = -4.55625796e+02 * invT - 5.01291510e+00 - + 3.80497590e+00 * logT - 4.90392330e-03 * T + + 6.51567707e-08 * T2 + 1.85893835e-10 * T3 - + 3.21655410e-14 * T4; } else { - // species 9: CO2 - species[9] = -4.93178953e+04 * invT + 9.37242321e+00 - - 5.18953018e+00 * logT - 1.03003238e-03 * T + - 1.22262554e-07 * T2 - 9.75036450e-12 * T3 + - 3.45864607e-16 * T4; - // species 49: C3H5O - species[49] = +6.26560810e+03 * invT + 3.70206794e+01 - - 1.02551752e+01 * logT - 5.74918600e-03 * T + - 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + - 1.69278961e-15 * T4; + // species 18: CH3O2 + species[18] = -1.83436055e+03 * invT + 1.27727135e+01 - + 6.34718801e+00 * logT - 3.96044679e-03 * T + + 4.61003188e-07 * T2 - 3.62800526e-11 * T3 + + 1.27492381e-15 * T4; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = -1.41188397e+04 * invT - 6.09366036e+00 - - 3.00754197e+00 * logT - 1.52364748e-03 * T - - 8.75182077e-07 * T2 + 4.26682734e-10 * T3 - - 6.35668975e-14 * T4; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = -1.74033753e+04 * invT - 9.77044306e+00 - + 2.83880024e+00 * logT - 9.30481245e-03 * T + + 1.41360902e-06 * T2 - 8.36562092e-11 * T3 - + 8.58062145e-15 * T4; } else { - // species 10: CH2O - species[10] = -1.49287258e+04 * invT + 1.95542847e+00 - - 4.02068394e+00 * logT - 2.54951708e-03 * T + - 2.94050800e-07 * T2 - 2.30021566e-11 * T3 + - 8.04990210e-16 * T4; + // species 17: CH3O2H + species[17] = -1.98512174e+04 * invT + 2.95041520e+01 - + 8.80409289e+00 * logT - 4.04713609e-03 * T + + 4.76405457e-07 * T2 - 3.77808128e-11 * T3 + + 1.33490354e-15 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +4.03859901e+03 * invT - 2.13793200e+00 - - 3.81049965e+00 * logT - 4.06634912e-04 * T - - 5.21941168e-07 * T2 + 1.99565223e-10 * T3 - - 2.53447277e-14 * T4; - // species 14: OCHO - species[14] = -2.02253647e+04 * invT - 1.70851802e+01 - - 1.35213452e+00 * logT - 7.50410020e-03 * T + - 1.83160235e-06 * T2 - 3.11399867e-10 * T3 + - 2.40507249e-14 * T4; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = -1.73599383e+04 * invT - 8.82015521e+00 - + 3.96059309e+00 * logT - 5.30011395e-03 * T + + 8.76188918e-07 * T2 - 8.47639383e-11 * T3 + + 1.43743801e-15 * T4; } else { - // species 11: HCO - species[11] = +3.97409684e+03 * invT - 3.80445292e+00 - - 3.44148164e+00 * logT - 1.76078859e-03 * T + - 2.06893530e-07 * T2 - 1.64440537e-11 * T3 + - 5.82693080e-16 * T4; - // species 14: OCHO - species[14] = -2.17698466e+04 * invT + 1.31420348e+01 - - 6.12628782e+00 * logT - 1.87801466e-03 * T + - 2.36683920e-07 * T2 - 1.97024333e-11 * T3 + - 7.20838255e-16 * T4; + // species 13: O2CHO + species[13] = -1.87027618e+04 * invT + 1.27362235e+01 - + 7.24075139e+00 * logT - 2.31656476e-03 * T + + 2.72823325e-07 * T2 - 2.16422244e-11 * T3 + + 7.64823495e-16 * T4; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + species[29] = -3.02546532e+03 * invT - 1.25051900e+01 - + 2.52884150e+00 * logT - 6.85760865e-03 * T + + 7.14345793e-07 * T2 + 6.43070232e-11 * T3 - + 2.41918190e-14 * T4; + // species 53: C3KET21 + species[53] = -3.86710975e+04 * invT - 6.42075327e+00 - + 4.55686367e+00 * logT - 1.78538418e-02 * T + + 3.24520090e-06 * T2 - 3.92246192e-10 * T3 + + 1.84876903e-14 * T4; + } else { + // species 29: CH3CO + species[29] = -4.76690401e+03 * invT + 1.43998443e+01 - + 6.56682466e+00 * logT - 3.77654335e-03 * T + + 4.33277973e-07 * T2 - 3.37779162e-11 * T3 + + 1.17938082e-15 * T4; + // species 53: C3KET21 + species[53] = -4.30657975e+04 * invT + 6.59483645e+01 - + 1.56377776e+01 * logT - 7.20296710e-03 * T + + 8.48013470e-07 * T2 - 6.72563432e-11 * T3 + + 2.37647825e-15 * T4; + } + + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +4.04780980e+03 * invT - 1.00697333e+01 - + 3.04300181e+00 * logT - 1.45638129e-02 * T + + 6.68977977e-07 * T2 + 4.08561645e-10 * T3 - + 8.20074455e-14 * T4; + // species 78: CH2CCH2OH + species[78] = +1.17935615e+04 * invT - 1.33260081e+01 - + 2.88422544e+00 * logT - 1.21214035e-02 * T + + 1.90253780e-06 * T2 - 1.43146112e-10 * T3 - + 7.10887270e-15 * T4; + } else { + // species 57: TC4H9 + species[57] = +3.18311189e+02 * invT + 4.16526341e+01 - + 1.05855083e+01 * logT - 1.05946027e-02 * T + + 1.21944727e-06 * T2 - 9.52468108e-11 * T3 + + 3.32949417e-15 * T4; + // species 78: CH2CCH2OH + species[78] = +9.13212884e+03 * invT + 3.12083136e+01 - + 9.70702027e+00 * logT - 5.69863300e-03 * T + + 6.29989937e-07 * T2 - 4.79341064e-11 * T3 + + 1.64614563e-15 * T4; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +9.20752889e+03 * invT - 1.77506323e+01 - + 1.63417589e+00 * logT - 1.20085686e-02 * T + + 7.88013445e-07 * T2 + 2.70295503e-10 * T3 - + 6.17695220e-14 * T4; + } else { + // species 40: IC3H7 + species[40] = +6.18073367e+03 * invT + 2.63451372e+01 - + 8.14705217e+00 * logT - 7.93635530e-03 * T + + 9.07685902e-07 * T2 - 7.06006407e-11 * T3 + + 2.46089376e-15 * T4; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = -2.18078850e+04 * invT - 1.57317434e+01 - + 1.77060035e+00 * logT - 9.22375805e-03 * T + + 1.20689694e-06 * T2 - 1.95303801e-11 * T3 - + 1.67771946e-14 * T4; + } else { + // species 28: CH3CHO + species[28] = -2.39807279e+04 * invT + 1.87336739e+01 - + 6.98518866e+00 * logT - 4.83948893e-03 * T + + 5.53069923e-07 * T2 - 4.30021584e-11 * T3 + + 1.49862952e-15 * T4; } // species with midpoint at T=1378 kelvin @@ -5223,104 +5277,289 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.98464510e-15 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = -1.73599383e+04 * invT - 8.82015521e+00 - - 3.96059309e+00 * logT - 5.30011395e-03 * T + - 8.76188918e-07 * T2 - 8.47639383e-11 * T3 + - 1.43743801e-15 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = -4.84162830e+04 * invT - 7.23210551e+00 - + 2.57930490e+00 * logT - 4.12342493e-03 * T + + 1.07119341e-06 * T2 - 2.12197520e-10 * T3 + + 2.06015222e-14 * T4; + // species 49: C3H5O + species[49] = +9.58217784e+03 * invT - 2.13583963e+01 - + 1.19822582e+00 * logT - 1.52789918e-02 * T + + 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + + 2.09927281e-14 * T4; } else { - // species 13: O2CHO - species[13] = -1.87027618e+04 * invT + 1.27362235e+01 - - 7.24075139e+00 * logT - 2.31656476e-03 * T + - 2.72823325e-07 * T2 - 2.16422244e-11 * T3 + - 7.64823495e-16 * T4; + // species 9: CO2 + species[9] = -4.93178953e+04 * invT + 9.37242321e+00 - + 5.18953018e+00 * logT - 1.03003238e-03 * T + + 1.22262554e-07 * T2 - 9.75036450e-12 * T3 + + 3.45864607e-16 * T4; + // species 49: C3H5O + species[49] = +6.26560810e+03 * invT + 3.70206794e+01 - + 1.02551752e+01 * logT - 5.74918600e-03 * T + + 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + + 1.69278961e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = -2.83140190e+03 * invT - 6.93203905e+00 - - 3.05674228e+00 * logT - 5.96678170e-03 * T + - 1.45416884e-06 * T2 - 3.18984212e-10 * T3 + - 3.61443975e-14 * T4; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = +6.38832956e+03 * invT - 2.45975006e+01 - + 8.49159986e-01 * logT - 1.91042660e-02 * T + + 2.49377995e-06 * T2 - 1.70416009e-11 * T3 - + 4.12127219e-14 * T4; } else { - // species 15: CH2OH - species[15] = -3.61475540e+03 * invT + 7.91153876e+00 - - 5.41875913e+00 * logT - 2.83092622e-03 * T + - 3.12451893e-07 * T2 - 2.37034948e-11 * T3 + - 8.11498990e-16 * T4; + // species 55: SC4H9 + species[55] = +1.96382429e+03 * invT + 4.68560976e+01 - + 1.16934304e+01 * logT - 9.82011435e-03 * T + + 1.10884419e-06 * T2 - 8.55265792e-11 * T3 + + 2.96413147e-15 * T4; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +9.45939708e+02 * invT - 1.16071767e+01 - - 2.23058023e+00 * logT - 4.26589293e-03 * T - - 1.70277707e-07 * T2 + 2.84205763e-10 * T3 - - 4.97345519e-14 * T4; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + species[35] = -2.78348727e+04 * invT - 2.01229874e+01 - + 1.24527408e+00 * logT - 1.49880127e-02 * T + + 2.33377768e-06 * T2 - 1.80377927e-10 * T3 - + 6.38186475e-15 * T4; + // species 44: C3H5-T + species[44] = +2.96002535e+04 * invT - 1.36994020e+01 - + 2.17916644e+00 * logT - 1.01913311e-02 * T + + 1.31902306e-06 * T2 - 3.97421823e-11 * T3 - + 1.35199268e-14 * T4; } else { - // species 16: CH3O - species[16] = -2.99208881e+02 * invT + 5.22527212e+00 - - 4.64787019e+00 * logT - 3.45415341e-03 * T + - 3.90674627e-07 * T2 - 3.01662142e-11 * T3 + - 1.04626770e-15 * T4; + // species 35: CH3COCH3 + species[35] = -3.11862263e+04 * invT + 3.47880887e+01 - + 9.62674379e+00 * logT - 7.27596225e-03 * T + + 8.29582428e-07 * T2 - 6.43995492e-11 * T3 + + 2.24183583e-15 * T4; + // species 44: C3H5-T + species[44] = +2.73982108e+04 * invT + 2.07227899e+01 - + 7.37492443e+00 * logT - 5.87550305e-03 * T + + 6.66702138e-07 * T2 - 5.15789496e-11 * T3 + + 1.79107509e-15 * T4; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = -1.74033753e+04 * invT - 9.77044306e+00 - - 2.83880024e+00 * logT - 9.30481245e-03 * T + - 1.41360902e-06 * T2 - 8.36562092e-11 * T3 - - 8.58062145e-15 * T4; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = -1.10923014e+04 * invT - 2.16065448e+01 - + 4.78623203e-02 * logT - 1.20284563e-02 * T + + 1.91926520e-06 * T2 - 2.07221865e-10 * T3 + + 8.91719720e-15 * T4; } else { - // species 17: CH3O2H - species[17] = -1.98512174e+04 * invT + 2.95041520e+01 - - 8.80409289e+00 * logT - 4.04713609e-03 * T + - 4.76405457e-07 * T2 - 3.77808128e-11 * T3 + - 1.33490354e-15 * T4; - } + // species 23: C2H6 + species[23] = -1.35751226e+04 * invT + 1.79205264e+01 - + 6.05972630e+00 * logT - 6.51914185e-03 * T + + 7.46839903e-07 * T2 - 5.81468412e-11 * T3 + + 2.02803177e-15 * T4; + } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = -4.55625796e+02 * invT - 5.01291510e+00 - - 3.80497590e+00 * logT - 4.90392330e-03 * T + - 6.51567707e-08 * T2 + 1.85893835e-10 * T3 - - 3.21655410e-14 * T4; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = -2.14512334e+04 * invT - 1.92590843e+01 - + 1.69099899e+00 * logT - 2.13584446e-02 * T + + 4.15469492e-06 * T2 - 5.84134602e-10 * T3 + + 3.61631414e-14 * T4; + // species 92: YC7H15 + species[92] = -5.78512513e+03 * invT - 2.42568524e+01 - + 1.30897106e+00 * logT - 3.48068221e-02 * T + + 5.51916762e-06 * T2 - 4.85740213e-10 * T3 - + 1.77213657e-15 * T4; } else { - // species 18: CH3O2 - species[18] = -1.83436055e+03 * invT + 1.27727135e+01 - - 6.34718801e+00 * logT - 3.96044679e-03 * T + - 4.61003188e-07 * T2 - 3.62800526e-11 * T3 + - 1.27492381e-15 * T4; + // species 70: IC4H7OH + species[70] = -2.58255688e+04 * invT + 5.69689134e+01 - + 1.35043419e+01 * logT - 8.93234840e-03 * T + + 9.98840618e-07 * T2 - 7.65598034e-11 * T3 + + 2.64217651e-15 * T4; + // species 92: YC7H15 + species[92] = -1.34978774e+04 * invT + 1.01279374e+02 - + 2.04581471e+01 * logT - 1.71538180e-02 * T + + 1.96837725e-06 * T2 - 1.53441342e-10 * T3 + + 5.35669030e-15 * T4; } - // species with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - species[19] = -1.01424099e+04 * invT + 1.49336424e+00 - - 3.72113020e+00 * logT + 1.25146645e-03 * T - - 3.17077557e-06 * T2 + 1.22392711e-09 * T3 - - 1.71895576e-13 * T4; - // species 86: CC5H9O-B - species[86] = -1.82629880e+03 * invT - 3.21274239e+01 - - 3.19377260e+00 * logT - 2.18360024e-02 * T + - 1.16392922e-06 * T2 + 8.74329758e-10 * T3 - - 1.94590801e-13 * T4; + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = -2.24787495e+04 * invT - 2.11087396e+01 - + 2.39424426e+00 * logT - 3.38286275e-02 * T + + 8.61806137e-06 * T2 - 1.75663367e-09 * T3 + + 1.79980186e-13 * T4; + // species 81: BC5H10 + species[81] = -8.15212335e+03 * invT - 1.99565164e+01 - + 1.20274147e+00 * logT - 2.39436054e-02 * T + + 4.13574610e-06 * T2 - 4.77928629e-10 * T3 + + 1.95633342e-14 * T4; } else { - // species 19: CH4 - species[19] = -1.13835704e+04 * invT + 7.77179036e+00 - - 4.09617653e+00 * logT - 3.72165422e-03 * T + - 4.39786500e-07 * T2 - 3.49648003e-11 * T3 + - 1.23754025e-15 * T4; - // species 86: CC5H9O-B - species[86] = -9.81113059e+03 * invT + 9.13580736e+01 - - 2.16481795e+01 * logT - 9.02030865e-03 * T + - 1.08363790e-06 * T2 - 8.71114267e-11 * T3 + - 3.10717999e-15 * T4; + // species 68: IC4H8OOH-IO2 + species[68] = -2.92664889e+04 * invT + 1.02951039e+02 - + 2.18969581e+01 * logT - 1.04818937e-02 * T + + 1.22444150e-06 * T2 - 9.66054950e-11 * T3 + + 3.40112707e-15 * T4; + // species 81: BC5H10 + species[81] = -1.31576943e+04 * invT + 6.34029291e+01 - + 1.39945443e+01 * logT - 1.14723291e-02 * T + + 1.30432359e-06 * T2 - 1.01050192e-10 * T3 + + 3.51259228e-15 * T4; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + species[51] = -2.08829371e+04 * invT - 1.85028297e+01 - + 2.65196584e+00 * logT - 2.87319075e-02 * T + + 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + + 1.84393693e-13 * T4; + // species 56: IC4H9 + species[56] = +6.76153637e+03 * invT - 2.77015798e+01 + + 2.21457835e-01 * logT - 2.31878162e-02 * T + + 4.80471533e-06 * T2 - 8.00167205e-10 * T3 + + 6.95105170e-14 * T4; + // species 65: IC4H7O + species[65] = +4.86979233e+03 * invT - 1.87065930e+01 - + 1.74700687e+00 * logT - 2.03891718e-02 * T + + 4.07917072e-06 * T2 - 5.88752465e-10 * T3 + + 3.75785295e-14 * T4; + // species 77: TC3H6O2CHO + species[77] = -2.27394154e+04 * invT - 1.88962926e+01 - + 2.17883383e+00 * logT - 2.70797916e-02 * T + + 6.39059810e-06 * T2 - 1.15256753e-09 * T3 + + 1.02095073e-13 * T4; + } else { + // species 51: C3H6OOH2-1O2 + species[51] = -2.64412115e+04 * invT + 8.59272095e+01 - + 1.91759159e+01 * logT - 7.99285065e-03 * T + + 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + + 2.60438520e-15 * T4; + // species 56: IC4H9 + species[56] = +2.11952051e+03 * invT + 5.20004208e+01 - + 1.21276930e+01 * logT - 9.93447470e-03 * T + + 1.14322834e-06 * T2 - 8.92846067e-11 * T3 + + 3.12092304e-15 * T4; + // species 65: IC4H7O + species[65] = +6.11443644e+02 * invT + 5.60276453e+01 - + 1.33457615e+01 * logT - 8.06092940e-03 * T + + 9.07294005e-07 * T2 - 6.98499478e-11 * T3 + + 2.41804140e-15 * T4; + // species 77: TC3H6O2CHO + species[77] = -2.85447191e+04 * invT + 8.58021110e+01 - + 1.85534443e+01 * logT - 8.43871945e-03 * T + + 9.84588275e-07 * T2 - 7.76265071e-11 * T3 + + 2.73172593e-15 * T4; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +1.34284028e+04 * invT - 1.68516194e+01 - + 1.32730217e+00 * logT - 8.83283765e-03 * T + + 1.02487760e-06 * T2 + 2.50952888e-11 * T3 - + 2.19308888e-14 * T4; + // species 33: C2H5O2 + species[33] = -4.58588992e+03 * invT - 1.34623256e+01 - + 2.58630333e+00 * logT - 1.30918181e-02 * T + + 2.80510322e-06 * T2 - 5.07291079e-10 * T3 + + 4.78651020e-14 * T4; + // species 61: IC4H9O2 + species[61] = -1.18482450e+04 * invT - 2.32009619e+01 - + 1.21434293e+00 * logT - 2.72694155e-02 * T + + 6.11669322e-06 * T2 - 1.11775868e-09 * T3 + + 1.05870896e-13 * T4; + // species 69: IC4KETII + species[69] = -3.82747956e+04 * invT - 2.68062074e+01 - + 1.15501614e+00 * logT - 3.05311172e-02 * T + + 7.49518872e-06 * T2 - 1.42095545e-09 * T3 + + 1.32974301e-13 * T4; + } else { + // species 24: C2H5 + species[24] = +1.15065499e+04 * invT + 1.33843616e+01 - + 5.88784390e+00 * logT - 5.15383965e-03 * T + + 5.78073993e-07 * T2 - 4.43749381e-11 * T3 + + 1.53256325e-15 * T4; + // species 33: C2H5O2 + species[33] = -6.78748703e+03 * invT + 2.60884105e+01 - + 8.77641329e+00 * logT - 5.93835815e-03 * T + + 6.46138417e-07 * T2 - 4.86008962e-11 * T3 + + 1.65503362e-15 * T4; + // species 61: IC4H9O2 + species[61] = -1.72329304e+04 * invT + 7.15043630e+01 - + 1.59741221e+01 * logT - 1.06767370e-02 * T + + 1.23166851e-06 * T2 - 9.63536758e-11 * T3 + + 3.37204023e-15 * T4; + // species 69: IC4KETII + species[69] = -4.46884836e+04 * invT + 9.02310643e+01 - + 1.95143059e+01 * logT - 9.11886975e-03 * T + + 1.06484768e-06 * T2 - 8.40013092e-11 * T3 + + 2.95720175e-15 * T4; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = -6.59419324e+03 * invT - 2.03303508e+01 - + 1.22337251e+00 * logT - 1.62273371e-02 * T + + 3.55904197e-06 * T2 - 5.80648112e-10 * T3 + + 4.49580149e-14 * T4; + // species 41: C3H6 + species[41] = +1.17760132e+03 * invT - 2.25057582e+01 - + 3.94615444e-01 * logT - 1.44553831e-02 * T + + 2.58144680e-06 * T2 - 3.24011841e-10 * T3 + + 1.68945176e-14 * T4; + // species 52: IC3H7O2 + species[52] = -1.02587980e+04 * invT - 1.97342326e+01 - + 1.49941639e+00 * logT - 2.21540602e-02 * T + + 5.37357427e-06 * T2 - 1.08072613e-09 * T3 + + 1.11685285e-13 * T4; + // species 58: IC4H8 + species[58] = -3.95452013e+03 * invT - 1.98953470e+01 - + 9.38433173e-01 * logT - 1.95273643e-02 * T + + 3.60728580e-06 * T2 - 4.89389231e-10 * T3 + + 3.07217740e-14 * T4; + // species 60: TC4H9O2 + species[60] = -1.49456640e+04 * invT - 2.00997705e+01 - + 1.08742583e+00 * logT - 2.91390354e-02 * T + + 7.22154495e-06 * T2 - 1.47410446e-09 * T3 + + 1.53384803e-13 * T4; + // species 62: IC4H8O2H-I + species[62] = -4.08029057e+03 * invT - 2.59003032e+01 - + 9.94784793e-01 * logT - 2.94606120e-02 * T + + 7.08670375e-06 * T2 - 1.34475478e-09 * T3 + + 1.27952451e-13 * T4; + } else { + // species 36: CH3COCH2 + species[36] = -1.00741464e+04 * invT + 4.16935799e+01 - + 1.08892477e+01 * logT - 5.57703375e-03 * T + + 6.42527975e-07 * T2 - 5.02361707e-11 * T3 + + 1.75766725e-15 * T4; + // species 41: C3H6 + species[41] = -1.76749303e+03 * invT + 2.70320264e+01 - + 8.01595958e+00 * logT - 6.85118170e-03 * T + + 7.77082888e-07 * T2 - 6.01045335e-11 * T3 + + 2.08685063e-15 * T4; + // species 52: IC3H7O2 + species[52] = -1.44109855e+04 * invT + 5.51559706e+01 - + 1.32493493e+01 * logT - 8.20410950e-03 * T + + 9.45720103e-07 * T2 - 7.39446950e-11 * T3 + + 2.58680767e-15 * T4; + // species 58: IC4H8 + species[58] = -7.90617899e+03 * invT + 4.68670218e+01 - + 1.12258330e+01 * logT - 9.08978990e-03 * T + + 1.03391432e-06 * T2 - 8.01203715e-11 * T3 + + 2.78544029e-15 * T4; + // species 60: TC4H9O2 + species[60] = -2.04046924e+04 * invT + 7.92620164e+01 - + 1.67061556e+01 * logT - 1.03663890e-02 * T + + 1.19599362e-06 * T2 - 9.35687275e-11 * T3 + + 3.27470693e-15 * T4; + // species 62: IC4H8O2H-I + species[62] = -1.00858977e+04 * invT + 8.27876149e+01 - + 1.80246456e+01 * logT - 9.68341320e-03 * T + + 1.12446083e-06 * T2 - 8.83667742e-11 * T3 + + 3.10253223e-15 * T4; } // species with midpoint at T=1389 kelvin @@ -5408,204 +5647,209 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.89525715e-15 * T4; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = -1.10923014e+04 * invT - 2.16065448e+01 - - 4.78623203e-02 * logT - 1.20284563e-02 * T + - 1.91926520e-06 * T2 - 2.07221865e-10 * T3 + - 8.91719720e-15 * T4; - } else { - // species 23: C2H6 - species[23] = -1.35751226e+04 * invT + 1.79205264e+01 - - 6.05972630e+00 * logT - 6.51914185e-03 * T + - 7.46839903e-07 * T2 - 5.81468412e-11 * T3 + - 2.02803177e-15 * T4; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.34284028e+04 * invT - 1.68516194e+01 - - 1.32730217e+00 * logT - 8.83283765e-03 * T + - 1.02487760e-06 * T2 + 2.50952888e-11 * T3 - - 2.19308888e-14 * T4; - // species 33: C2H5O2 - species[33] = -4.58588992e+03 * invT - 1.34623256e+01 - - 2.58630333e+00 * logT - 1.30918181e-02 * T + - 2.80510322e-06 * T2 - 5.07291079e-10 * T3 + - 4.78651020e-14 * T4; - // species 61: IC4H9O2 - species[61] = -1.18482450e+04 * invT - 2.32009619e+01 - - 1.21434293e+00 * logT - 2.72694155e-02 * T + - 6.11669322e-06 * T2 - 1.11775868e-09 * T3 + - 1.05870896e-13 * T4; - // species 69: IC4KETII - species[69] = -3.82747956e+04 * invT - 2.68062074e+01 - - 1.15501614e+00 * logT - 3.05311172e-02 * T + - 7.49518872e-06 * T2 - 1.42095545e-09 * T3 + - 1.32974301e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +3.07981100e+04 * invT - 1.80048053e+01 - + 1.32807335e+00 * logT - 1.26553957e-02 * T + + 2.52550732e-06 * T2 - 3.95287971e-10 * T3 + + 3.12333042e-14 * T4; + // species 64: TC4H9O2H + species[64] = -3.17928725e+04 * invT - 2.48865971e+01 - + 1.14505932e-01 * logT - 3.35753927e-02 * T + + 8.59297350e-06 * T2 - 1.75213637e-09 * T3 + + 1.78233512e-13 * T4; + // species 71: IC4H6OH + species[71] = -3.14948305e+03 * invT - 2.30441811e+01 - + 8.63371227e-01 * logT - 2.34355641e-02 * T + + 5.72633898e-06 * T2 - 1.10859210e-09 * T3 + + 1.06957488e-13 * T4; + // species 84: CC5H9-B + species[84] = +1.04932842e+04 * invT - 3.38828653e+01 + + 1.34298383e+00 * logT - 2.70040934e-02 * T + + 5.65426830e-06 * T2 - 9.03362958e-10 * T3 + + 7.05373435e-14 * T4; + // species 98: YC7H15O2 + species[98] = -2.46466146e+04 * invT - 3.20575313e+01 + + 1.76194227e-01 * logT - 4.86283817e-02 * T + + 1.18472631e-05 * T2 - 2.33739138e-09 * T3 + + 2.33438952e-13 * T4; + // species 110: CC8H17 + species[110] = -8.81147302e+03 * invT - 3.00765058e+01 + + 9.73159697e-02 * logT - 4.46326862e-02 * T + + 8.54789690e-06 * T2 - 1.14700440e-09 * T3 + + 6.38941980e-14 * T4; + // species 121: AC8H16OOH-B + species[121] = -1.76383455e+04 * invT - 4.70984121e+01 + + 2.06912730e+00 * logT - 5.80710695e-02 * T + + 1.40671121e-05 * T2 - 2.58907832e-09 * T3 + + 2.29940152e-13 * T4; + // species 127: DC8H16OOH-B + species[127] = -1.72357285e+04 * invT - 4.60012807e+01 + + 2.06912730e+00 * logT - 5.80710695e-02 * T + + 1.40671121e-05 * T2 - 2.58907832e-09 * T3 + + 2.29940152e-13 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -2.21318078e+04 * invT - 3.38682148e+01 + + 6.60479235e-01 * logT - 4.19215085e-02 * T + + 9.65581573e-06 * T2 - 1.75197845e-09 * T3 + + 1.59480115e-13 * T4; } else { - // species 24: C2H5 - species[24] = +1.15065499e+04 * invT + 1.33843616e+01 - - 5.88784390e+00 * logT - 5.15383965e-03 * T + - 5.78073993e-07 * T2 - 4.43749381e-11 * T3 + - 1.53256325e-15 * T4; - // species 33: C2H5O2 - species[33] = -6.78748703e+03 * invT + 2.60884105e+01 - - 8.77641329e+00 * logT - 5.93835815e-03 * T + - 6.46138417e-07 * T2 - 4.86008962e-11 * T3 + - 1.65503362e-15 * T4; - // species 61: IC4H9O2 - species[61] = -1.72329304e+04 * invT + 7.15043630e+01 - - 1.59741221e+01 * logT - 1.06767370e-02 * T + - 1.23166851e-06 * T2 - 9.63536758e-11 * T3 + - 3.37204023e-15 * T4; - // species 69: IC4KETII - species[69] = -4.46884836e+04 * invT + 9.02310643e+01 - - 1.95143059e+01 * logT - 9.11886975e-03 * T + - 1.06484768e-06 * T2 - 8.40013092e-11 * T3 + - 2.95720175e-15 * T4; + // species 43: C3H5-S + species[43] = +2.83484913e+04 * invT + 2.43168177e+01 - + 7.88765879e+00 * logT - 5.65062955e-03 * T + + 6.40355217e-07 * T2 - 4.94985564e-11 * T3 + + 1.71783587e-15 * T4; + // species 64: TC4H9O2H + species[64] = -3.83201687e+04 * invT + 9.59847915e+01 - + 1.91617041e+01 * logT - 1.04578625e-02 * T + + 1.21224470e-06 * T2 - 9.51508242e-11 * T3 + + 3.33788567e-15 * T4; + // species 71: IC4H6OH + species[71] = -7.69378228e+03 * invT + 6.06866232e+01 - + 1.40310926e+01 * logT - 7.76587705e-03 * T + + 8.87924935e-07 * T2 - 6.90654918e-11 * T3 + + 2.40772629e-15 * T4; + // species 84: CC5H9-B + species[84] = +4.95421077e+03 * invT + 6.32363298e+01 - + 1.37488177e+01 * logT - 1.06484334e-02 * T + + 1.21944517e-06 * T2 - 9.49397583e-11 * T3 + + 3.31161446e-15 * T4; + // species 98: YC7H15O2 + species[98] = -3.39133584e+04 * invT + 1.36972309e+02 - + 2.63777368e+01 * logT - 1.70497967e-02 * T + + 1.96197580e-06 * T2 - 1.53234833e-10 * T3 + + 5.35666025e-15 * T4; + // species 110: CC8H17 + species[110] = -1.82761790e+04 * invT + 1.33206550e+02 - + 2.51497158e+01 * logT - 1.85548422e-02 * T + + 2.11424138e-06 * T2 - 1.64061191e-10 * T3 + + 5.70969470e-15 * T4; + // species 121: AC8H16OOH-B + species[121] = -2.95119890e+04 * invT + 1.73119354e+02 - + 3.25510943e+01 * logT - 1.73993366e-02 * T + + 1.97407650e-06 * T2 - 1.52846565e-10 * T3 + + 5.31316275e-15 * T4; + // species 127: DC8H16OOH-B + species[127] = -2.91093720e+04 * invT + 1.74216486e+02 - + 3.25510943e+01 * logT - 1.73993366e-02 * T + + 1.97407650e-06 * T2 - 1.52846565e-10 * T3 + + 5.31316275e-15 * T4; + // species 140: IC3H7COC3H6-T + species[140] = -3.05668554e+04 * invT + 1.17600019e+02 - + 2.30231691e+01 * logT - 1.48896768e-02 * T + + 1.71561222e-06 * T2 - 1.34118654e-10 * T3 + + 4.69165290e-15 * T4; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +5.46489338e+03 * invT - 2.04745431e+01 - - 2.33879687e-01 * logT - 9.81673235e-03 * T + - 1.94722023e-06 * T2 - 3.03538711e-10 * T3 + - 2.38721357e-14 * T4; - // species 26: C2H3 - species[26] = +3.50734773e+04 * invT - 1.68808689e+01 - - 1.25329724e+00 * logT - 7.81291850e-03 * T + - 1.79673132e-06 * T2 - 3.48378862e-10 * T3 + - 3.50680181e-14 * T4; - // species 85: AC5H9O-C - species[85] = +1.31695143e+02 * invT - 3.90402724e+01 + - 1.71420068e+00 * logT - 3.45398733e-02 * T + - 9.11830055e-06 * T2 - 1.84219091e-09 * T3 + - 1.79033907e-13 * T4; - // species 99: ACC6H10 - species[99] = +2.72970447e+03 * invT - 3.02600662e+01 + - 7.62523956e-01 * logT - 3.38082029e-02 * T + - 8.69485872e-06 * T2 - 1.81655891e-09 * T3 + - 1.89530755e-13 * T4; - // species 123: BC8H16OOH-A - species[123] = -1.86411004e+04 * invT - 5.15403280e+01 + - 3.22207871e+00 * logT - 6.33178175e-02 * T + - 1.70711182e-05 * T2 - 3.60464762e-09 * T3 + - 3.72495048e-13 * T4; - // species 124: BC8H16OOH-D - species[124] = -1.86411004e+04 * invT - 5.04431966e+01 + - 3.22207871e+00 * logT - 6.33178175e-02 * T + - 1.70711182e-05 * T2 - 3.60464762e-09 * T3 + - 3.72495048e-13 * T4; - // species 139: IC8KETDB - species[139] = -5.36421698e+04 * invT - 4.91058185e+01 + - 2.64616572e+00 * logT - 6.31770405e-02 * T + - 1.66928468e-05 * T2 - 3.39866978e-09 * T3 + - 3.36909395e-13 * T4; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -2.76054737e+04 * invT - 2.96181353e+01 + + 2.73021382e-01 * logT - 2.44848154e-02 * T + + 5.21283415e-06 * T2 - 8.33774542e-10 * T3 + + 6.37560370e-14 * T4; + // species 80: AC5H10 + species[80] = -6.39547297e+03 * invT - 2.86677884e+01 + + 2.76630603e-01 * logT - 2.76769640e-02 * T + + 5.90832700e-06 * T2 - 9.96890450e-10 * T3 + + 8.49391210e-14 * T4; + // species 83: AC5H9-C + species[83] = +1.06267222e+04 * invT - 2.92737545e+01 + + 5.80051463e-01 * logT - 2.68157419e-02 * T + + 5.82159235e-06 * T2 - 9.88737992e-10 * T3 + + 8.38887630e-14 * T4; + // species 97: YC7H13O-Y2 + species[97] = -1.03333355e+04 * invT - 3.41131880e+01 + + 7.27101657e-01 * logT - 4.43568192e-02 * T + + 1.11080637e-05 * T2 - 2.16788438e-09 * T3 + + 2.06470629e-13 * T4; } else { - // species 25: C2H4 - species[25] = +3.60389679e+03 * invT + 1.16996561e+01 - - 5.22176372e+00 * logT - 4.48068652e-03 * T + - 5.08114810e-07 * T2 - 3.92887937e-11 * T3 + - 1.36369796e-15 * T4; - // species 26: C2H3 - species[26] = +3.37234748e+04 * invT + 7.47123960e+00 - - 5.07331248e+00 * logT - 3.29158139e-03 * T + - 3.72938207e-07 * T2 - 2.88169483e-11 * T3 + - 9.99702450e-16 * T4; - // species 85: AC5H9O-C - species[85] = -6.48338717e+03 * invT + 8.87798698e+01 - - 1.85587275e+01 * logT - 9.20333345e-03 * T + - 1.02250224e-06 * T2 - 7.80971949e-11 * T3 + - 2.68985850e-15 * T4; - // species 99: ACC6H10 - species[99] = -3.26888037e+03 * invT + 8.27420161e+01 - - 1.71179863e+01 * logT - 1.14448818e-02 * T + - 1.30281740e-06 * T2 - 1.01011104e-10 * T3 + - 3.51299371e-15 * T4; - // species 123: BC8H16OOH-A - species[123] = -3.05966248e+04 * invT + 1.76725110e+02 - - 3.29649795e+01 * logT - 1.77260763e-02 * T + - 2.04601162e-06 * T2 - 1.60146335e-10 * T3 + - 5.60718345e-15 * T4; - // species 124: BC8H16OOH-D - species[124] = -3.05966248e+04 * invT + 1.77822242e+02 - - 3.29649795e+01 * logT - 1.77260763e-02 * T + - 2.04601162e-06 * T2 - 1.60146335e-10 * T3 + - 5.60718345e-15 * T4; - // species 139: IC8KETDB - species[139] = -6.61213882e+04 * invT + 1.87394141e+02 - - 3.47542216e+01 * logT - 1.70567856e-02 * T + - 1.97616022e-06 * T2 - 1.55081812e-10 * T3 + - 5.43997185e-15 * T4; + // species 66: IC3H7CHO + species[66] = -3.26936771e+04 * invT + 6.04772204e+01 - + 1.37501656e+01 * logT - 9.15633610e-03 * T + + 1.04762105e-06 * T2 - 8.15208963e-11 * T3 + + 2.84269326e-15 * T4; + // species 80: AC5H10 + species[80] = -1.18004520e+04 * invT + 6.66266046e+01 - + 1.45614087e+01 * logT - 1.12685269e-02 * T + + 1.28350010e-06 * T2 - 9.95565583e-11 * T3 + + 3.46352404e-15 * T4; + // species 83: AC5H9-C + species[83] = +5.29567020e+03 * invT + 6.52867444e+01 - + 1.41589519e+01 * logT - 1.04238078e-02 * T + + 1.18987156e-06 * T2 - 9.24355692e-11 * T3 + + 3.21934736e-15 * T4; + // species 97: YC7H13O-Y2 + species[97] = -1.87690928e+04 * invT + 1.25517919e+02 - + 2.44895570e+01 * logT - 1.36249639e-02 * T + + 1.51146668e-06 * T2 - 1.15289897e-10 * T3 + + 3.96649569e-15 * T4; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +2.59578589e+04 * invT - 7.56016005e+00 - - 2.06742667e+00 * logT - 7.32842530e-03 * T + - 2.54911772e-06 * T2 - 6.92471467e-10 * T3 + - 8.64660875e-14 * T4; - // species 50: C3H6OOH2-1 - species[50] = -1.89377918e+03 * invT - 1.89258887e+01 - - 2.09193950e+00 * logT - 2.34610197e-02 * T + - 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + - 1.53984489e-13 * T4; - } else { - // species 27: C2H2 - species[27] = +2.52697118e+04 * invT + 9.79586549e+00 - - 4.98265164e+00 * logT - 2.12996465e-03 * T + - 2.29139205e-07 * T2 - 1.70598303e-11 * T3 + - 5.75958700e-16 * T4; - // species 50: C3H6OOH2-1 - species[50] = -5.67381620e+03 * invT + 5.67934218e+01 - - 1.42163221e+01 * logT - 7.16912250e-03 * T + - 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + - 2.08880987e-15 * T4; - } - - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = -2.18078850e+04 * invT - 1.57317434e+01 - - 1.77060035e+00 * logT - 9.22375805e-03 * T + - 1.20689694e-06 * T2 - 1.95303801e-11 * T3 - - 1.67771946e-14 * T4; - } else { - // species 28: CH3CHO - species[28] = -2.39807279e+04 * invT + 1.87336739e+01 - - 6.98518866e+00 * logT - 4.83948893e-03 * T + - 5.53069923e-07 * T2 - 4.30021584e-11 * T3 + - 1.49862952e-15 * T4; - } - - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = -3.02546532e+03 * invT - 1.25051900e+01 - - 2.52884150e+00 * logT - 6.85760865e-03 * T + - 7.14345793e-07 * T2 + 6.43070232e-11 * T3 - - 2.41918190e-14 * T4; - // species 53: C3KET21 - species[53] = -3.86710975e+04 * invT - 6.42075327e+00 - - 4.55686367e+00 * logT - 1.78538418e-02 * T + - 3.24520090e-06 * T2 - 3.92246192e-10 * T3 + - 1.84876903e-14 * T4; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + species[76] = -1.51095046e+04 * invT - 1.34625673e+01 - + 2.99117402e+00 * logT - 2.51674639e-02 * T + + 5.93800102e-06 * T2 - 1.11626795e-09 * T3 + + 1.05526705e-13 * T4; + // species 93: XC7H14 + species[93] = -1.32021384e+04 * invT - 3.66857896e+01 + + 1.33081497e+00 * logT - 4.10541176e-02 * T + + 9.15205505e-06 * T2 - 1.61904123e-09 * T3 + + 1.44443271e-13 * T4; + // species 94: YC7H14 + species[94] = -1.45971538e+04 * invT - 3.37518515e+01 + + 8.42232649e-01 * logT - 3.94899149e-02 * T + + 8.40957458e-06 * T2 - 1.40778373e-09 * T3 + + 1.18600993e-13 * T4; + // species 95: XC7H13-Z + species[95] = +3.80138821e+03 * invT - 3.73572941e+01 + + 1.64635315e+00 * logT - 4.02254975e-02 * T + + 9.08152422e-06 * T2 - 1.61583975e-09 * T3 + + 1.44041191e-13 * T4; + // species 103: NEOC5H11O2 + species[103] = -1.60564398e+04 * invT - 3.01139311e+01 + + 3.91775516e-01 * logT - 3.76150014e-02 * T + + 9.42979242e-06 * T2 - 1.88937380e-09 * T3 + + 1.89222685e-13 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -3.75095420e+04 * invT - 3.84364692e+01 + + 6.84583036e-01 * logT - 6.57139565e-02 * T + + 1.77647312e-05 * T2 - 3.78726566e-09 * T3 + + 3.97065396e-13 * T4; } else { - // species 29: CH3CO - species[29] = -4.76690401e+03 * invT + 1.43998443e+01 - - 6.56682466e+00 * logT - 3.77654335e-03 * T + - 4.33277973e-07 * T2 - 3.37779162e-11 * T3 + - 1.17938082e-15 * T4; - // species 53: C3KET21 - species[53] = -4.30657975e+04 * invT + 6.59483645e+01 - - 1.56377776e+01 * logT - 7.20296710e-03 * T + - 8.48013470e-07 * T2 - 6.72563432e-11 * T3 + - 2.37647825e-15 * T4; + // species 76: IC4H7OOH + species[76] = -2.00040686e+04 * invT + 7.53980634e+01 - + 1.69234564e+01 * logT - 8.91983845e-03 * T + + 1.02378880e-06 * T2 - 7.98245857e-11 * T3 + + 2.78719152e-15 * T4; + // species 93: XC7H14 + species[93] = -2.12117050e+04 * invT + 1.06398281e+02 - + 2.10164030e+01 * logT - 1.57607298e-02 * T + + 1.80123245e-06 * T2 - 1.40033493e-10 * T3 + + 4.87946157e-15 * T4; + // species 94: YC7H14 + species[94] = -2.23945609e+04 * invT + 1.03434088e+02 - + 2.05074323e+01 * logT - 1.59822083e-02 * T + + 1.82697963e-06 * T2 - 1.42053113e-10 * T3 + + 4.95018060e-15 * T4; + // species 95: XC7H13-Z + species[95] = -4.13779765e+03 * invT + 1.05095317e+02 - + 2.06194069e+01 * logT - 1.49139895e-02 * T + + 1.70739473e-06 * T2 - 1.32897439e-10 * T3 + + 4.63479019e-15 * T4; + // species 103: NEOC5H11O2 + species[103] = -2.32426335e+04 * invT + 1.02828703e+02 - + 2.05483317e+01 * logT - 1.23152325e-02 * T + + 1.41819798e-06 * T2 - 1.10824270e-10 * T3 + + 3.87565840e-15 * T4; + // species 134: CC8H16OOH-AO2 + species[134] = -4.99876829e+04 * invT + 1.98281722e+02 - + 3.68128611e+01 * logT - 1.85651416e-02 * T + + 2.15277153e-06 * T2 - 1.69019562e-10 * T3 + + 5.93041725e-15 * T4; } // species with midpoint at T=1393 kelvin @@ -5763,1376 +6007,787 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.63129650e-15 * T4; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = +1.52459425e+04 * invT - 3.49079253e+01 + - 1.62965122e+00 * logT - 1.46727743e-02 * T + - 4.06229250e-06 * T2 - 8.37686042e-10 * T3 + - 8.06295180e-14 * T4; - } else { - // species 34: C2H3O1-2 - species[34] = +1.26442200e+04 * invT + 1.82691217e+01 - - 6.88486471e+00 * logT - 3.47360250e-03 * T + - 3.72024497e-07 * T2 - 2.76825639e-11 * T3 + - 9.35622775e-16 * T4; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = -2.78348727e+04 * invT - 2.01229874e+01 - - 1.24527408e+00 * logT - 1.49880127e-02 * T + - 2.33377768e-06 * T2 - 1.80377927e-10 * T3 - - 6.38186475e-15 * T4; - // species 44: C3H5-T - species[44] = +2.96002535e+04 * invT - 1.36994020e+01 - - 2.17916644e+00 * logT - 1.01913311e-02 * T + - 1.31902306e-06 * T2 - 3.97421823e-11 * T3 - - 1.35199268e-14 * T4; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = -2.18391262e+04 * invT - 2.64433809e+01 - + 3.70830259e-01 * logT - 2.69237831e-02 * T + + 6.37462608e-06 * T2 - 1.10735197e-09 * T3 + + 8.96143650e-14 * T4; + // species 112: IC8H16 + species[112] = -1.64002496e+04 * invT - 4.26815113e+01 + + 2.79610447e+00 * logT - 5.04180860e-02 * T + + 1.18708442e-05 * T2 - 2.17216520e-09 * T3 + + 1.95015907e-13 * T4; + // species 115: BC8H17O2 + species[115] = -2.64014308e+04 * invT - 4.81045927e+01 + + 3.07002356e+00 * logT - 6.13202190e-02 * T + + 1.62033794e-05 * T2 - 3.40939688e-09 * T3 + + 3.54551274e-13 * T4; + // species 116: CC8H17O2 + species[116] = -2.68892049e+04 * invT - 3.90730802e+01 + + 1.80143766e+00 * logT - 5.90152555e-02 * T + + 1.51771828e-05 * T2 - 3.11233634e-09 * T3 + + 3.16999654e-13 * T4; + // species 118: CC8H17O2H + species[118] = -4.37253252e+04 * invT - 4.42612532e+01 + + 2.84505394e+00 * logT - 6.36000140e-02 * T + + 1.66170807e-05 * T2 - 3.40928393e-09 * T3 + + 3.44074926e-13 * T4; + // species 120: AC8H16OOH-A + species[120] = -1.64331259e+04 * invT - 4.46207368e+01 + + 1.84900727e+00 * logT - 5.92351880e-02 * T + + 1.49934854e-05 * T2 - 2.96903062e-09 * T3 + + 2.89871575e-13 * T4; + // species 125: CC8H16OOH-A + species[125] = -1.91154529e+04 * invT - 4.30772592e+01 + + 2.05751270e+00 * logT - 6.12829010e-02 * T + + 1.61840654e-05 * T2 - 3.35038512e-09 * T3 + + 3.40501475e-13 * T4; + // species 136: IC8KETAB + species[136] = -5.33254847e+04 * invT - 4.80445972e+01 + + 2.37786754e+00 * logT - 6.24996370e-02 * T + + 1.63508056e-05 * T2 - 3.29644402e-09 * T3 + + 3.24048726e-13 * T4; + // species 141: TC4H9COC2H4S + species[141] = -2.09863386e+04 * invT - 4.54905830e+01 + + 2.86500441e+00 * logT - 4.72793701e-02 * T + + 1.19730419e-05 * T2 - 2.36746591e-09 * T3 + + 2.30441994e-13 * T4; } else { - // species 35: CH3COCH3 - species[35] = -3.11862263e+04 * invT + 3.47880887e+01 - - 9.62674379e+00 * logT - 7.27596225e-03 * T + - 8.29582428e-07 * T2 - 6.43995492e-11 * T3 + - 2.24183583e-15 * T4; - // species 44: C3H5-T - species[44] = +2.73982108e+04 * invT + 2.07227899e+01 - - 7.37492443e+00 * logT - 5.87550305e-03 * T + - 6.66702138e-07 * T2 - 5.15789496e-11 * T3 + - 1.79107509e-15 * T4; + // species 74: TC3H6OCHO + species[74] = -2.75871941e+04 * invT + 7.97642517e+01 - + 1.70371287e+01 * logT - 7.72003225e-03 * T + + 8.80554810e-07 * T2 - 6.84237789e-11 * T3 + + 2.38449215e-15 * T4; + // species 112: IC8H16 + species[112] = -2.62458324e+04 * invT + 1.38603948e+02 - + 2.56756746e+01 * logT - 1.70900999e-02 * T + + 1.93338253e-06 * T2 - 1.49329565e-10 * T3 + + 5.18065010e-15 * T4; + // species 115: BC8H17O2 + species[115] = -3.77457753e+04 * invT + 1.66665961e+02 - + 3.09351615e+01 * logT - 1.87051282e-02 * T + + 2.15118283e-06 * T2 - 1.67954042e-10 * T3 + + 5.86994555e-15 * T4; + // species 116: CC8H17O2 + species[116] = -3.79648855e+04 * invT + 1.68428616e+02 - + 3.09721695e+01 * logT - 1.86683041e-02 * T + + 2.14540298e-06 * T2 - 1.67422887e-10 * T3 + + 5.84945360e-15 * T4; + // species 118: CC8H17O2H + species[118] = -5.58859437e+04 * invT + 1.85288707e+02 - + 3.34492663e+01 * logT - 1.87380429e-02 * T + + 2.15825482e-06 * T2 - 1.68693932e-10 * T3 + + 5.90067600e-15 * T4; + // species 120: AC8H16OOH-A + species[120] = -2.80443391e+04 * invT + 1.71844419e+02 - + 3.22733666e+01 * logT - 1.80017957e-02 * T + + 2.07641072e-06 * T2 - 1.62451880e-10 * T3 + + 5.68612095e-15 * T4; + // species 125: CC8H16OOH-A + species[125] = -3.08189254e+04 * invT + 1.78632314e+02 - + 3.30252762e+01 * logT - 1.76720926e-02 * T + + 2.03772858e-06 * T2 - 1.59392456e-10 * T3 + + 5.57825085e-15 * T4; + // species 136: IC8KETAB + species[136] = -6.57745821e+04 * invT + 1.86749260e+02 - + 3.47134000e+01 * logT - 1.70972612e-02 * T + + 1.98254532e-06 * T2 - 1.55671247e-10 * T3 + + 5.46279390e-15 * T4; + // species 141: TC4H9COC2H4S + species[141] = -3.02612030e+04 * invT + 1.27642786e+02 - + 2.44311775e+01 * logT - 1.42802379e-02 * T + + 1.64498511e-06 * T2 - 1.28589631e-10 * T3 + + 4.49830886e-15 * T4; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = -6.59419324e+03 * invT - 2.03303508e+01 - - 1.22337251e+00 * logT - 1.62273371e-02 * T + - 3.55904197e-06 * T2 - 5.80648112e-10 * T3 + - 4.49580149e-14 * T4; - // species 41: C3H6 - species[41] = +1.17760132e+03 * invT - 2.25057582e+01 - - 3.94615444e-01 * logT - 1.44553831e-02 * T + - 2.58144680e-06 * T2 - 3.24011841e-10 * T3 + - 1.68945176e-14 * T4; - // species 52: IC3H7O2 - species[52] = -1.02587980e+04 * invT - 1.97342326e+01 - - 1.49941639e+00 * logT - 2.21540602e-02 * T + - 5.37357427e-06 * T2 - 1.08072613e-09 * T3 + - 1.11685285e-13 * T4; - // species 58: IC4H8 - species[58] = -3.95452013e+03 * invT - 1.98953470e+01 - - 9.38433173e-01 * logT - 1.95273643e-02 * T + - 3.60728580e-06 * T2 - 4.89389231e-10 * T3 + - 3.07217740e-14 * T4; - // species 60: TC4H9O2 - species[60] = -1.49456640e+04 * invT - 2.00997705e+01 - - 1.08742583e+00 * logT - 2.91390354e-02 * T + - 7.22154495e-06 * T2 - 1.47410446e-09 * T3 + - 1.53384803e-13 * T4; - // species 62: IC4H8O2H-I - species[62] = -4.08029057e+03 * invT - 2.59003032e+01 - - 9.94784793e-01 * logT - 2.94606120e-02 * T + - 7.08670375e-06 * T2 - 1.34475478e-09 * T3 + - 1.27952451e-13 * T4; - } else { - // species 36: CH3COCH2 - species[36] = -1.00741464e+04 * invT + 4.16935799e+01 - - 1.08892477e+01 * logT - 5.57703375e-03 * T + - 6.42527975e-07 * T2 - 5.02361707e-11 * T3 + - 1.75766725e-15 * T4; - // species 41: C3H6 - species[41] = -1.76749303e+03 * invT + 2.70320264e+01 - - 8.01595958e+00 * logT - 6.85118170e-03 * T + - 7.77082888e-07 * T2 - 6.01045335e-11 * T3 + - 2.08685063e-15 * T4; - // species 52: IC3H7O2 - species[52] = -1.44109855e+04 * invT + 5.51559706e+01 - - 1.32493493e+01 * logT - 8.20410950e-03 * T + - 9.45720103e-07 * T2 - 7.39446950e-11 * T3 + - 2.58680767e-15 * T4; - // species 58: IC4H8 - species[58] = -7.90617899e+03 * invT + 4.68670218e+01 - - 1.12258330e+01 * logT - 9.08978990e-03 * T + - 1.03391432e-06 * T2 - 8.01203715e-11 * T3 + - 2.78544029e-15 * T4; - // species 60: TC4H9O2 - species[60] = -2.04046924e+04 * invT + 7.92620164e+01 - - 1.67061556e+01 * logT - 1.03663890e-02 * T + - 1.19599362e-06 * T2 - 9.35687275e-11 * T3 + - 3.27470693e-15 * T4; - // species 62: IC4H8O2H-I - species[62] = -1.00858977e+04 * invT + 8.27876149e+01 - - 1.80246456e+01 * logT - 9.68341320e-03 * T + - 1.12446083e-06 * T2 - 8.83667742e-11 * T3 + - 3.10253223e-15 * T4; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +4.25770215e+03 * invT - 1.69002345e+01 - - 1.36242013e+00 * logT - 1.57636986e-02 * T + - 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + - 1.43985765e-13 * T4; - } else { - // species 38: C2H3CO - species[38] = +1.92969514e+03 * invT + 3.24639464e+01 - - 9.37467676e+00 * logT - 3.95648450e-03 * T + - 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + - 1.18489490e-15 * T4; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = -6.58577307e+03 * invT + 1.79483571e+01 - - 8.35352246e+00 * logT + 2.04369864e-03 * T - - 6.07029923e-06 * T2 + 2.27048094e-09 * T3 - - 3.03220133e-13 * T4; - } else { - // species 39: C2H5CO - species[39] = -1.00430305e+04 * invT + 3.78718351e+01 - - 1.00147418e+01 * logT - 8.07639805e-03 * T + - 1.10496020e-06 * T2 - 9.60755558e-11 * T3 + - 3.60631729e-15 * T4; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +9.20752889e+03 * invT - 1.77506323e+01 - - 1.63417589e+00 * logT - 1.20085686e-02 * T + - 7.88013445e-07 * T2 + 2.70295503e-10 * T3 - - 6.17695220e-14 * T4; - } else { - // species 40: IC3H7 - species[40] = +6.18073367e+03 * invT + 2.63451372e+01 - - 8.14705217e+00 * logT - 7.93635530e-03 * T + - 9.07685902e-07 * T2 - 7.06006407e-11 * T3 + - 2.46089376e-15 * T4; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - species[42] = +1.94941423e+04 * invT - 2.61463635e+01 + - 5.29131958e-01 * logT - 1.67279550e-02 * T + - 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + - 8.66291700e-14 * T4; - // species 63: TC4H9O - species[63] = -1.34963439e+04 * invT - 2.78097798e+01 + - 5.32084074e-01 * logT - 2.85806734e-02 * T + - 7.00295380e-06 * T2 - 1.36454521e-09 * T3 + - 1.32062350e-13 * T4; - // species 73: IC3H5CO - species[73] = +1.70381441e+02 * invT - 1.44504726e+01 - - 1.85097069e+00 * logT - 2.09427923e-02 * T + - 6.04256218e-06 * T2 - 1.38075549e-09 * T3 + - 1.52925423e-13 * T4; - // species 75: IC3H6CO - species[75] = -1.63939712e+04 * invT - 1.25383808e+01 - - 2.28039055e+00 * logT - 2.08508495e-02 * T + - 5.41816102e-06 * T2 - 1.14369516e-09 * T3 + - 1.20286566e-13 * T4; - // species 106: TC4H9CO - species[106] = -1.29463546e+04 * invT - 3.25505727e+01 + - 9.77833363e-01 * logT - 3.20286742e-02 * T + - 7.77348113e-06 * T2 - 1.43452235e-09 * T3 + - 1.27840653e-13 * T4; - // species 113: JC8H16 - species[113] = -1.65448250e+04 * invT - 4.57734465e+01 + - 3.31862122e+00 * logT - 5.21576525e-02 * T + - 1.27460502e-05 * T2 - 2.43474349e-09 * T3 + - 2.28456931e-13 * T4; - } else { - // species 42: C3H5-A - species[42] = +1.64683289e+04 * invT + 3.07292662e+01 - - 8.45883958e+00 * logT - 5.63477415e-03 * T + - 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + - 1.71959015e-15 * T4; - // species 63: TC4H9O - species[63] = -1.88111456e+04 * invT + 7.12478308e+01 - - 1.50819361e+01 * logT - 9.72270640e-03 * T + - 1.10222268e-06 * T2 - 8.52326333e-11 * T3 + - 2.95898464e-15 * T4; - // species 73: IC3H5CO - species[73] = -3.36519344e+03 * invT + 5.56470527e+01 - - 1.30667437e+01 * logT - 5.83521220e-03 * T + - 6.65177538e-07 * T2 - 5.16248457e-11 * T3 + - 1.79674124e-15 * T4; - // species 75: IC3H6CO - species[75] = -2.00529779e+04 * invT + 5.67358453e+01 - - 1.32548232e+01 * logT - 7.00713935e-03 * T + - 7.98183692e-07 * T2 - 6.19103618e-11 * T3 + - 2.15368783e-15 * T4; - // species 106: TC4H9CO - species[106] = -1.94463168e+04 * invT + 8.80533613e+01 - - 1.79864364e+01 * logT - 9.70071820e-03 * T + - 1.11119312e-06 * T2 - 8.65497050e-11 * T3 + - 3.02032286e-15 * T4; - // species 113: JC8H16 - species[113] = -2.65174535e+04 * invT + 1.40369348e+02 - - 2.60101527e+01 * logT - 1.69851622e-02 * T + - 1.92370752e-06 * T2 - 1.48685678e-10 * T3 + - 5.16061000e-15 * T4; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +3.07981100e+04 * invT - 1.80048053e+01 - - 1.32807335e+00 * logT - 1.26553957e-02 * T + - 2.52550732e-06 * T2 - 3.95287971e-10 * T3 + - 3.12333042e-14 * T4; - // species 64: TC4H9O2H - species[64] = -3.17928725e+04 * invT - 2.48865971e+01 - - 1.14505932e-01 * logT - 3.35753927e-02 * T + - 8.59297350e-06 * T2 - 1.75213637e-09 * T3 + - 1.78233512e-13 * T4; - // species 71: IC4H6OH - species[71] = -3.14948305e+03 * invT - 2.30441811e+01 - - 8.63371227e-01 * logT - 2.34355641e-02 * T + - 5.72633898e-06 * T2 - 1.10859210e-09 * T3 + - 1.06957488e-13 * T4; - // species 84: CC5H9-B - species[84] = +1.04932842e+04 * invT - 3.38828653e+01 + - 1.34298383e+00 * logT - 2.70040934e-02 * T + - 5.65426830e-06 * T2 - 9.03362958e-10 * T3 + - 7.05373435e-14 * T4; - // species 98: YC7H15O2 - species[98] = -2.46466146e+04 * invT - 3.20575313e+01 + - 1.76194227e-01 * logT - 4.86283817e-02 * T + - 1.18472631e-05 * T2 - 2.33739138e-09 * T3 + - 2.33438952e-13 * T4; - // species 110: CC8H17 - species[110] = -8.81147302e+03 * invT - 3.00765058e+01 + - 9.73159697e-02 * logT - 4.46326862e-02 * T + - 8.54789690e-06 * T2 - 1.14700440e-09 * T3 + - 6.38941980e-14 * T4; - // species 121: AC8H16OOH-B - species[121] = -1.76383455e+04 * invT - 4.70984121e+01 + - 2.06912730e+00 * logT - 5.80710695e-02 * T + - 1.40671121e-05 * T2 - 2.58907832e-09 * T3 + - 2.29940152e-13 * T4; - // species 127: DC8H16OOH-B - species[127] = -1.72357285e+04 * invT - 4.60012807e+01 + - 2.06912730e+00 * logT - 5.80710695e-02 * T + - 1.40671121e-05 * T2 - 2.58907832e-09 * T3 + - 2.29940152e-13 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -2.21318078e+04 * invT - 3.38682148e+01 + - 6.60479235e-01 * logT - 4.19215085e-02 * T + - 9.65581573e-06 * T2 - 1.75197845e-09 * T3 + - 1.59480115e-13 * T4; - } else { - // species 43: C3H5-S - species[43] = +2.83484913e+04 * invT + 2.43168177e+01 - - 7.88765879e+00 * logT - 5.65062955e-03 * T + - 6.40355217e-07 * T2 - 4.94985564e-11 * T3 + - 1.71783587e-15 * T4; - // species 64: TC4H9O2H - species[64] = -3.83201687e+04 * invT + 9.59847915e+01 - - 1.91617041e+01 * logT - 1.04578625e-02 * T + - 1.21224470e-06 * T2 - 9.51508242e-11 * T3 + - 3.33788567e-15 * T4; - // species 71: IC4H6OH - species[71] = -7.69378228e+03 * invT + 6.06866232e+01 - - 1.40310926e+01 * logT - 7.76587705e-03 * T + - 8.87924935e-07 * T2 - 6.90654918e-11 * T3 + - 2.40772629e-15 * T4; - // species 84: CC5H9-B - species[84] = +4.95421077e+03 * invT + 6.32363298e+01 - - 1.37488177e+01 * logT - 1.06484334e-02 * T + - 1.21944517e-06 * T2 - 9.49397583e-11 * T3 + - 3.31161446e-15 * T4; - // species 98: YC7H15O2 - species[98] = -3.39133584e+04 * invT + 1.36972309e+02 - - 2.63777368e+01 * logT - 1.70497967e-02 * T + - 1.96197580e-06 * T2 - 1.53234833e-10 * T3 + - 5.35666025e-15 * T4; - // species 110: CC8H17 - species[110] = -1.82761790e+04 * invT + 1.33206550e+02 - - 2.51497158e+01 * logT - 1.85548422e-02 * T + - 2.11424138e-06 * T2 - 1.64061191e-10 * T3 + - 5.70969470e-15 * T4; - // species 121: AC8H16OOH-B - species[121] = -2.95119890e+04 * invT + 1.73119354e+02 - - 3.25510943e+01 * logT - 1.73993366e-02 * T + - 1.97407650e-06 * T2 - 1.52846565e-10 * T3 + - 5.31316275e-15 * T4; - // species 127: DC8H16OOH-B - species[127] = -2.91093720e+04 * invT + 1.74216486e+02 - - 3.25510943e+01 * logT - 1.73993366e-02 * T + - 1.97407650e-06 * T2 - 1.52846565e-10 * T3 + - 5.31316275e-15 * T4; - // species 140: IC3H7COC3H6-T - species[140] = -3.05668554e+04 * invT + 1.17600019e+02 - - 2.30231691e+01 * logT - 1.48896768e-02 * T + - 1.71561222e-06 * T2 - 1.34118654e-10 * T3 + - 4.69165290e-15 * T4; - } - - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - species[45] = +2.14840800e+04 * invT - 5.97486400e+00 - - 3.02973000e+00 * logT - 7.49480500e-03 * T + - 2.33083333e-07 * T2 + 3.30801583e-10 * T3 - - 6.94108500e-14 * T4; - // species 46: C3H4-A - species[46] = +2.25124300e+04 * invT - 8.39587100e+00 - - 2.53983100e+00 * logT - 8.16718500e-03 * T + - 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - - 8.64565500e-14 * T4; - // species 54: CH3CHCO - species[54] = -1.15276540e+04 * invT - 1.66714056e+01 - - 1.48380119e+00 * logT - 1.61101506e-02 * T + - 4.50416722e-06 * T2 - 1.00415970e-09 * T3 + - 1.09182966e-13 * T4; - } else { - // species 45: C3H4-P - species[45] = +1.86027700e+04 * invT + 3.89748820e+01 - - 9.76810200e+00 * logT - 2.60957550e-03 * T + - 6.25523333e-08 * T2 + 2.49349250e-11 * T3 - - 2.55393900e-15 * T4; - // species 46: C3H4-A - species[46] = +1.95497200e+04 * invT + 3.95468660e+01 - - 9.77625600e+00 * logT - 2.65106900e-03 * T + - 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - - 2.54479050e-15 * T4; - // species 54: CH3CHCO - species[54] = -1.42482738e+04 * invT + 3.68049096e+01 - - 1.00219123e+01 * logT - 4.78483150e-03 * T + - 5.43702740e-07 * T2 - 4.21026422e-11 * T3 + - 1.46296628e-15 * T4; - } - - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: C3H6OOH2-1O2 - species[51] = -2.08829371e+04 * invT - 1.85028297e+01 - - 2.65196584e+00 * logT - 2.87319075e-02 * T + - 7.86984778e-06 * T2 - 1.71326298e-09 * T3 + - 1.84393693e-13 * T4; - // species 56: IC4H9 - species[56] = +6.76153637e+03 * invT - 2.77015798e+01 + - 2.21457835e-01 * logT - 2.31878162e-02 * T + - 4.80471533e-06 * T2 - 8.00167205e-10 * T3 + - 6.95105170e-14 * T4; - // species 65: IC4H7O - species[65] = +4.86979233e+03 * invT - 1.87065930e+01 - - 1.74700687e+00 * logT - 2.03891718e-02 * T + - 4.07917072e-06 * T2 - 5.88752465e-10 * T3 + - 3.75785295e-14 * T4; - // species 77: TC3H6O2CHO - species[77] = -2.27394154e+04 * invT - 1.88962926e+01 - - 2.17883383e+00 * logT - 2.70797916e-02 * T + - 6.39059810e-06 * T2 - 1.15256753e-09 * T3 + - 1.02095073e-13 * T4; - } else { - // species 51: C3H6OOH2-1O2 - species[51] = -2.64412115e+04 * invT + 8.59272095e+01 - - 1.91759159e+01 * logT - 7.99285065e-03 * T + - 9.35510630e-07 * T2 - 7.39067079e-11 * T3 + - 2.60438520e-15 * T4; - // species 56: IC4H9 - species[56] = +2.11952051e+03 * invT + 5.20004208e+01 - - 1.21276930e+01 * logT - 9.93447470e-03 * T + - 1.14322834e-06 * T2 - 8.92846067e-11 * T3 + - 3.12092304e-15 * T4; - // species 65: IC4H7O - species[65] = +6.11443644e+02 * invT + 5.60276453e+01 - - 1.33457615e+01 * logT - 8.06092940e-03 * T + - 9.07294005e-07 * T2 - 6.98499478e-11 * T3 + - 2.41804140e-15 * T4; - // species 77: TC3H6O2CHO - species[77] = -2.85447191e+04 * invT + 8.58021110e+01 - - 1.85534443e+01 * logT - 8.43871945e-03 * T + - 9.84588275e-07 * T2 - 7.76265071e-11 * T3 + - 2.73172593e-15 * T4; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +6.38832956e+03 * invT - 2.45975006e+01 - - 8.49159986e-01 * logT - 1.91042660e-02 * T + - 2.49377995e-06 * T2 - 1.70416009e-11 * T3 - - 4.12127219e-14 * T4; - } else { - // species 55: SC4H9 - species[55] = +1.96382429e+03 * invT + 4.68560976e+01 - - 1.16934304e+01 * logT - 9.82011435e-03 * T + - 1.10884419e-06 * T2 - 8.55265792e-11 * T3 + - 2.96413147e-15 * T4; - } - - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +4.04780980e+03 * invT - 1.00697333e+01 - - 3.04300181e+00 * logT - 1.45638129e-02 * T + - 6.68977977e-07 * T2 + 4.08561645e-10 * T3 - - 8.20074455e-14 * T4; - // species 78: CH2CCH2OH - species[78] = +1.17935615e+04 * invT - 1.33260081e+01 - - 2.88422544e+00 * logT - 1.21214035e-02 * T + - 1.90253780e-06 * T2 - 1.43146112e-10 * T3 - - 7.10887270e-15 * T4; - } else { - // species 57: TC4H9 - species[57] = +3.18311189e+02 * invT + 4.16526341e+01 - - 1.05855083e+01 * logT - 1.05946027e-02 * T + - 1.21944727e-06 * T2 - 9.52468108e-11 * T3 + - 3.32949417e-15 * T4; - // species 78: CH2CCH2OH - species[78] = +9.13212884e+03 * invT + 3.12083136e+01 - - 9.70702027e+00 * logT - 5.69863300e-03 * T + - 6.29989937e-07 * T2 - 4.79341064e-11 * T3 + - 1.64614563e-15 * T4; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -2.76054737e+04 * invT - 2.96181353e+01 + - 2.73021382e-01 * logT - 2.44848154e-02 * T + - 5.21283415e-06 * T2 - 8.33774542e-10 * T3 + - 6.37560370e-14 * T4; - // species 80: AC5H10 - species[80] = -6.39547297e+03 * invT - 2.86677884e+01 + - 2.76630603e-01 * logT - 2.76769640e-02 * T + - 5.90832700e-06 * T2 - 9.96890450e-10 * T3 + - 8.49391210e-14 * T4; - // species 83: AC5H9-C - species[83] = +1.06267222e+04 * invT - 2.92737545e+01 + - 5.80051463e-01 * logT - 2.68157419e-02 * T + - 5.82159235e-06 * T2 - 9.88737992e-10 * T3 + - 8.38887630e-14 * T4; - // species 97: YC7H13O-Y2 - species[97] = -1.03333355e+04 * invT - 3.41131880e+01 + - 7.27101657e-01 * logT - 4.43568192e-02 * T + - 1.11080637e-05 * T2 - 2.16788438e-09 * T3 + - 2.06470629e-13 * T4; - } else { - // species 66: IC3H7CHO - species[66] = -3.26936771e+04 * invT + 6.04772204e+01 - - 1.37501656e+01 * logT - 9.15633610e-03 * T + - 1.04762105e-06 * T2 - 8.15208963e-11 * T3 + - 2.84269326e-15 * T4; - // species 80: AC5H10 - species[80] = -1.18004520e+04 * invT + 6.66266046e+01 - - 1.45614087e+01 * logT - 1.12685269e-02 * T + - 1.28350010e-06 * T2 - 9.95565583e-11 * T3 + - 3.46352404e-15 * T4; - // species 83: AC5H9-C - species[83] = +5.29567020e+03 * invT + 6.52867444e+01 - - 1.41589519e+01 * logT - 1.04238078e-02 * T + - 1.18987156e-06 * T2 - 9.24355692e-11 * T3 + - 3.21934736e-15 * T4; - // species 97: YC7H13O-Y2 - species[97] = -1.87690928e+04 * invT + 1.25517919e+02 - - 2.44895570e+01 * logT - 1.36249639e-02 * T + - 1.51146668e-06 * T2 - 1.15289897e-10 * T3 + - 3.96649569e-15 * T4; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = -2.24787495e+04 * invT - 2.11087396e+01 - - 2.39424426e+00 * logT - 3.38286275e-02 * T + - 8.61806137e-06 * T2 - 1.75663367e-09 * T3 + - 1.79980186e-13 * T4; - // species 81: BC5H10 - species[81] = -8.15212335e+03 * invT - 1.99565164e+01 - - 1.20274147e+00 * logT - 2.39436054e-02 * T + - 4.13574610e-06 * T2 - 4.77928629e-10 * T3 + - 1.95633342e-14 * T4; - } else { - // species 68: IC4H8OOH-IO2 - species[68] = -2.92664889e+04 * invT + 1.02951039e+02 - - 2.18969581e+01 * logT - 1.04818937e-02 * T + - 1.22444150e-06 * T2 - 9.66054950e-11 * T3 + - 3.40112707e-15 * T4; - // species 81: BC5H10 - species[81] = -1.31576943e+04 * invT + 6.34029291e+01 - - 1.39945443e+01 * logT - 1.14723291e-02 * T + - 1.30432359e-06 * T2 - 1.01050192e-10 * T3 + - 3.51259228e-15 * T4; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = -2.14512334e+04 * invT - 1.92590843e+01 - - 1.69099899e+00 * logT - 2.13584446e-02 * T + - 4.15469492e-06 * T2 - 5.84134602e-10 * T3 + - 3.61631414e-14 * T4; - // species 92: YC7H15 - species[92] = -5.78512513e+03 * invT - 2.42568524e+01 - - 1.30897106e+00 * logT - 3.48068221e-02 * T + - 5.51916762e-06 * T2 - 4.85740213e-10 * T3 - - 1.77213657e-15 * T4; - } else { - // species 70: IC4H7OH - species[70] = -2.58255688e+04 * invT + 5.69689134e+01 - - 1.35043419e+01 * logT - 8.93234840e-03 * T + - 9.98840618e-07 * T2 - 7.65598034e-11 * T3 + - 2.64217651e-15 * T4; - // species 92: YC7H15 - species[92] = -1.34978774e+04 * invT + 1.01279374e+02 - - 2.04581471e+01 * logT - 1.71538180e-02 * T + - 1.96837725e-06 * T2 - 1.53441342e-10 * T3 + - 5.35669030e-15 * T4; - } - - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = -1.57203117e+04 * invT - 2.19762456e+01 - - 6.27183793e-01 * logT - 2.33390127e-02 * T + - 6.24051052e-06 * T2 - 1.31942118e-09 * T3 + - 1.36976078e-13 * T4; - // species 105: TC4H9CHO - species[105] = -3.14740629e+04 * invT - 3.58893303e+01 + - 1.75588233e+00 * logT - 3.44370608e-02 * T + - 8.28601785e-06 * T2 - 1.52434708e-09 * T3 + - 1.36028467e-13 * T4; - // species 107: IC8H18 - species[107] = -2.99446875e+04 * invT - 5.01608590e+01 + - 4.20868893e+00 * logT - 5.57202905e-02 * T + - 1.31891097e-05 * T2 - 2.43671868e-09 * T3 + - 2.21871595e-13 * T4; - // species 108: AC8H17 - species[108] = -5.33514196e+03 * invT - 4.89666201e+01 + - 3.41944741e+00 * logT - 5.34015945e-02 * T + - 1.27568594e-05 * T2 - 2.37784735e-09 * T3 + - 2.18239324e-13 * T4; - // species 111: DC8H17 - species[111] = -5.73775897e+03 * invT - 4.78694888e+01 + - 3.41944741e+00 * logT - 5.34015945e-02 * T + - 1.27568594e-05 * T2 - 2.37784735e-09 * T3 + - 2.18239324e-13 * T4; - } else { - // species 72: IC3H5CHO - species[72] = -2.00025274e+04 * invT + 5.99388489e+01 - - 1.36203958e+01 * logT - 6.89585960e-03 * T + - 7.88950197e-07 * T2 - 6.13879355e-11 * T3 + - 2.10048987e-15 * T4; - // species 105: TC4H9CHO - species[105] = -3.84092887e+04 * invT + 9.23943270e+01 - - 1.84056359e+01 * logT - 1.07641212e-02 * T + - 1.23109255e-06 * T2 - 9.57849992e-11 * T3 + - 3.34001872e-15 * T4; - // species 107: IC8H18 - species[107] = -4.07958177e+04 * invT + 1.49414854e+02 - - 2.71373590e+01 * logT - 1.89502445e-02 * T + - 2.15728930e-06 * T2 - 1.67300310e-10 * T3 + - 5.82002900e-15 * T4; - // species 108: AC8H17 - species[108] = -1.57229692e+04 * invT + 1.42708091e+02 - - 2.67069782e+01 * logT - 1.78830300e-02 * T + - 2.03631173e-06 * T2 - 1.57947192e-10 * T3 + - 5.49539215e-15 * T4; - // species 111: DC8H17 - species[111] = -1.61255862e+04 * invT + 1.43805223e+02 - - 2.67069782e+01 * logT - 1.78830300e-02 * T + - 2.03631173e-06 * T2 - 1.57947192e-10 * T3 + - 5.49539215e-15 * T4; - } - - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = -2.18391262e+04 * invT - 2.64433809e+01 - - 3.70830259e-01 * logT - 2.69237831e-02 * T + - 6.37462608e-06 * T2 - 1.10735197e-09 * T3 + - 8.96143650e-14 * T4; - // species 112: IC8H16 - species[112] = -1.64002496e+04 * invT - 4.26815113e+01 + - 2.79610447e+00 * logT - 5.04180860e-02 * T + - 1.18708442e-05 * T2 - 2.17216520e-09 * T3 + - 1.95015907e-13 * T4; - // species 115: BC8H17O2 - species[115] = -2.64014308e+04 * invT - 4.81045927e+01 + - 3.07002356e+00 * logT - 6.13202190e-02 * T + - 1.62033794e-05 * T2 - 3.40939688e-09 * T3 + - 3.54551274e-13 * T4; - // species 116: CC8H17O2 - species[116] = -2.68892049e+04 * invT - 3.90730802e+01 + - 1.80143766e+00 * logT - 5.90152555e-02 * T + - 1.51771828e-05 * T2 - 3.11233634e-09 * T3 + - 3.16999654e-13 * T4; - // species 118: CC8H17O2H - species[118] = -4.37253252e+04 * invT - 4.42612532e+01 + - 2.84505394e+00 * logT - 6.36000140e-02 * T + - 1.66170807e-05 * T2 - 3.40928393e-09 * T3 + - 3.44074926e-13 * T4; - // species 120: AC8H16OOH-A - species[120] = -1.64331259e+04 * invT - 4.46207368e+01 + - 1.84900727e+00 * logT - 5.92351880e-02 * T + - 1.49934854e-05 * T2 - 2.96903062e-09 * T3 + - 2.89871575e-13 * T4; - // species 125: CC8H16OOH-A - species[125] = -1.91154529e+04 * invT - 4.30772592e+01 + - 2.05751270e+00 * logT - 6.12829010e-02 * T + - 1.61840654e-05 * T2 - 3.35038512e-09 * T3 + - 3.40501475e-13 * T4; - // species 136: IC8KETAB - species[136] = -5.33254847e+04 * invT - 4.80445972e+01 + - 2.37786754e+00 * logT - 6.24996370e-02 * T + - 1.63508056e-05 * T2 - 3.29644402e-09 * T3 + - 3.24048726e-13 * T4; - // species 141: TC4H9COC2H4S - species[141] = -2.09863386e+04 * invT - 4.54905830e+01 + - 2.86500441e+00 * logT - 4.72793701e-02 * T + - 1.19730419e-05 * T2 - 2.36746591e-09 * T3 + - 2.30441994e-13 * T4; - } else { - // species 74: TC3H6OCHO - species[74] = -2.75871941e+04 * invT + 7.97642517e+01 - - 1.70371287e+01 * logT - 7.72003225e-03 * T + - 8.80554810e-07 * T2 - 6.84237789e-11 * T3 + - 2.38449215e-15 * T4; - // species 112: IC8H16 - species[112] = -2.62458324e+04 * invT + 1.38603948e+02 - - 2.56756746e+01 * logT - 1.70900999e-02 * T + - 1.93338253e-06 * T2 - 1.49329565e-10 * T3 + - 5.18065010e-15 * T4; - // species 115: BC8H17O2 - species[115] = -3.77457753e+04 * invT + 1.66665961e+02 - - 3.09351615e+01 * logT - 1.87051282e-02 * T + - 2.15118283e-06 * T2 - 1.67954042e-10 * T3 + - 5.86994555e-15 * T4; - // species 116: CC8H17O2 - species[116] = -3.79648855e+04 * invT + 1.68428616e+02 - - 3.09721695e+01 * logT - 1.86683041e-02 * T + - 2.14540298e-06 * T2 - 1.67422887e-10 * T3 + - 5.84945360e-15 * T4; - // species 118: CC8H17O2H - species[118] = -5.58859437e+04 * invT + 1.85288707e+02 - - 3.34492663e+01 * logT - 1.87380429e-02 * T + - 2.15825482e-06 * T2 - 1.68693932e-10 * T3 + - 5.90067600e-15 * T4; - // species 120: AC8H16OOH-A - species[120] = -2.80443391e+04 * invT + 1.71844419e+02 - - 3.22733666e+01 * logT - 1.80017957e-02 * T + - 2.07641072e-06 * T2 - 1.62451880e-10 * T3 + - 5.68612095e-15 * T4; - // species 125: CC8H16OOH-A - species[125] = -3.08189254e+04 * invT + 1.78632314e+02 - - 3.30252762e+01 * logT - 1.76720926e-02 * T + - 2.03772858e-06 * T2 - 1.59392456e-10 * T3 + - 5.57825085e-15 * T4; - // species 136: IC8KETAB - species[136] = -6.57745821e+04 * invT + 1.86749260e+02 - - 3.47134000e+01 * logT - 1.70972612e-02 * T + - 1.98254532e-06 * T2 - 1.55671247e-10 * T3 + - 5.46279390e-15 * T4; - // species 141: TC4H9COC2H4S - species[141] = -3.02612030e+04 * invT + 1.27642786e+02 - - 2.44311775e+01 * logT - 1.42802379e-02 * T + - 1.64498511e-06 * T2 - 1.28589631e-10 * T3 + - 4.49830886e-15 * T4; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = -1.51095046e+04 * invT - 1.34625673e+01 - - 2.99117402e+00 * logT - 2.51674639e-02 * T + - 5.93800102e-06 * T2 - 1.11626795e-09 * T3 + - 1.05526705e-13 * T4; - // species 93: XC7H14 - species[93] = -1.32021384e+04 * invT - 3.66857896e+01 + - 1.33081497e+00 * logT - 4.10541176e-02 * T + - 9.15205505e-06 * T2 - 1.61904123e-09 * T3 + - 1.44443271e-13 * T4; - // species 94: YC7H14 - species[94] = -1.45971538e+04 * invT - 3.37518515e+01 + - 8.42232649e-01 * logT - 3.94899149e-02 * T + - 8.40957458e-06 * T2 - 1.40778373e-09 * T3 + - 1.18600993e-13 * T4; - // species 95: XC7H13-Z - species[95] = +3.80138821e+03 * invT - 3.73572941e+01 + - 1.64635315e+00 * logT - 4.02254975e-02 * T + - 9.08152422e-06 * T2 - 1.61583975e-09 * T3 + - 1.44041191e-13 * T4; - // species 103: NEOC5H11O2 - species[103] = -1.60564398e+04 * invT - 3.01139311e+01 + - 3.91775516e-01 * logT - 3.76150014e-02 * T + - 9.42979242e-06 * T2 - 1.88937380e-09 * T3 + - 1.89222685e-13 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -3.75095420e+04 * invT - 3.84364692e+01 + - 6.84583036e-01 * logT - 6.57139565e-02 * T + - 1.77647312e-05 * T2 - 3.78726566e-09 * T3 + - 3.97065396e-13 * T4; - } else { - // species 76: IC4H7OOH - species[76] = -2.00040686e+04 * invT + 7.53980634e+01 - - 1.69234564e+01 * logT - 8.91983845e-03 * T + - 1.02378880e-06 * T2 - 7.98245857e-11 * T3 + - 2.78719152e-15 * T4; - // species 93: XC7H14 - species[93] = -2.12117050e+04 * invT + 1.06398281e+02 - - 2.10164030e+01 * logT - 1.57607298e-02 * T + - 1.80123245e-06 * T2 - 1.40033493e-10 * T3 + - 4.87946157e-15 * T4; - // species 94: YC7H14 - species[94] = -2.23945609e+04 * invT + 1.03434088e+02 - - 2.05074323e+01 * logT - 1.59822083e-02 * T + - 1.82697963e-06 * T2 - 1.42053113e-10 * T3 + - 4.95018060e-15 * T4; - // species 95: XC7H13-Z - species[95] = -4.13779765e+03 * invT + 1.05095317e+02 - - 2.06194069e+01 * logT - 1.49139895e-02 * T + - 1.70739473e-06 * T2 - 1.32897439e-10 * T3 + - 4.63479019e-15 * T4; - // species 103: NEOC5H11O2 - species[103] = -2.32426335e+04 * invT + 1.02828703e+02 - - 2.05483317e+01 * logT - 1.23152325e-02 * T + - 1.41819798e-06 * T2 - 1.10824270e-10 * T3 + - 3.87565840e-15 * T4; - // species 134: CC8H16OOH-AO2 - species[134] = -4.99876829e+04 * invT + 1.98281722e+02 - - 3.68128611e+01 * logT - 1.85651416e-02 * T + - 2.15277153e-06 * T2 - 1.69019562e-10 * T3 + - 5.93041725e-15 * T4; - } - - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -3.51122739e+03 * invT - 4.41777798e+01 + - 2.72811212e+00 * logT - 1.90177241e-02 * T + - 3.27970220e-06 * T2 - 4.24628808e-10 * T3 + - 3.64394546e-14 * T4; - } else { - // species 87: CH3CHCHO - species[87] = -8.34456062e+03 * invT + 2.90429692e+01 - - 8.27772090e+00 * logT - 9.78435940e-03 * T + - 1.41262515e-06 * T2 - 1.27708107e-10 * T3 + - 4.93220771e-15 * T4; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = +2.10506573e+04 * invT - 3.47269808e+01 + - 1.70849840e+00 * logT - 3.61216337e-02 * T + - 1.03691751e-05 * T2 - 2.36332716e-09 * T3 + - 2.61435174e-13 * T4; - // species 101: ACC6H9-D - species[101] = +2.10506573e+04 * invT - 3.47269808e+01 + - 1.70849840e+00 * logT - 3.61216337e-02 * T + - 1.03691751e-05 * T2 - 2.36332716e-09 * T3 + - 2.61435174e-13 * T4; - // species 119: CC8H17O - species[119] = -2.54590182e+04 * invT - 4.90949896e+01 + - 3.83187637e+00 * logT - 5.92907770e-02 * T + - 1.53481625e-05 * T2 - 3.11929361e-09 * T3 + - 3.10861709e-13 * T4; - } else { - // species 100: ACC6H9-A - species[100] = +1.49755134e+04 * invT + 8.55656920e+01 - - 1.75340261e+01 * logT - 1.02380972e-02 * T + - 1.16639333e-06 * T2 - 9.04856250e-11 * T3 + - 3.14824037e-15 * T4; - // species 101: ACC6H9-D - species[101] = +1.49755134e+04 * invT + 8.55656920e+01 - - 1.75340261e+01 * logT - 1.02380972e-02 * T + - 1.16639333e-06 * T2 - 9.04856250e-11 * T3 + - 3.14824037e-15 * T4; - // species 119: CC8H17O - species[119] = -3.65164717e+04 * invT + 1.61150643e+02 - - 2.94459429e+01 * logT - 1.79708215e-02 * T + - 2.04478940e-06 * T2 - 1.58527994e-10 * T3 + - 5.51378375e-15 * T4; - } - - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +1.81088321e+03 * invT - 7.15209756e+00 - - 3.39222761e+00 * logT - 1.77034544e-02 * T - - 2.00033467e-06 * T2 + 1.95093862e-09 * T3 - - 3.39997969e-13 * T4; - } else { - // species 102: NEOC5H11 - species[102] = -6.45138607e+03 * invT + 1.09421023e+02 - - 2.03101659e+01 * logT - 1.07323349e-02 * T + - 1.28687627e-06 * T2 - 1.03318902e-10 * T3 + - 3.68203782e-15 * T4; - } - - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -2.88197649e+04 * invT - 7.22404957e+01 + - 7.80049041e+00 * logT - 6.17904385e-02 * T + - 1.59770255e-05 * T2 - 3.19621052e-09 * T3 + - 3.10880714e-13 * T4; - // species 130: IC8ETERBD - species[130] = -2.88197649e+04 * invT - 7.11433643e+01 + - 7.80049041e+00 * logT - 6.17904385e-02 * T + - 1.59770255e-05 * T2 - 3.19621052e-09 * T3 + - 3.10880714e-13 * T4; - } else { - // species 128: IC8ETERAB - species[128] = -4.05912134e+04 * invT + 1.51975496e+02 - - 2.76798014e+01 * logT - 1.79661503e-02 * T + - 2.05121095e-06 * T2 - 1.59391007e-10 * T3 + - 5.55271270e-15 * T4; - // species 130: IC8ETERBD - species[130] = -4.05912134e+04 * invT + 1.53072627e+02 - - 2.76798014e+01 * logT - 1.79661503e-02 * T + - 2.05121095e-06 * T2 - 1.59391007e-10 * T3 + - 5.55271270e-15 * T4; - } - - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -4.05657072e+04 * invT - 8.00874071e+01 + - 9.59187284e+00 * logT - 6.41182385e-02 * T + - 1.67210807e-05 * T2 - 3.36570797e-09 * T3 + - 3.28666863e-13 * T4; - } else { - // species 129: IC8ETERAC - species[129] = -5.27913842e+04 * invT + 1.53670804e+02 - - 2.74247596e+01 * logT - 1.81961085e-02 * T + - 2.07152538e-06 * T2 - 1.60679403e-10 * T3 + - 5.59092275e-15 * T4; - } -} - -// compute the e/(RT) at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesInternalEnergy(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; - const amrex::Real invT = 1.0 / T; - - // species with no change at a midpoint T - // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - - 1.01252100e+03 * invT; - // species 2: O - species[2] = +1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + - 2.91476400e+04 * invT; - // species 3: O2 - species[3] = +2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - - 1.00524900e+03 * invT; - // species 5: H2O - species[5] = +2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - - 3.02081100e+04 * invT; - // species 6: HO2 - species[6] = +3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + - 2.94808040e+02 * invT; - // species 7: H2O2 - species[7] = +2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - - 1.76631500e+04 * invT; - // species 21: CH2 - species[21] = +2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + - 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + - 4.53679100e+04 * invT; - // species 22: CH2(S) - species[22] = +2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + - 4.98936800e+04 * invT; - // species 30: CH2CO - species[30] = +1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - - 7.63263700e+03 * invT; - // species 31: HCCO - species[31] = +4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + - 1.96589200e+04 * invT; - // species 47: C3H3 - species[47] = +3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + - 3.98888300e+04 * invT; - // species 48: C3H2 - species[48] = +2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + - 6.35042100e+04 * invT; - // species 142: N2 - species[142] = +2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - - 1.02090000e+03 * invT; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = +5.46489338e+03 * invT - 2.04745431e+01 - + 2.33879687e-01 * logT - 9.81673235e-03 * T + + 1.94722023e-06 * T2 - 3.03538711e-10 * T3 + + 2.38721357e-14 * T4; + // species 26: C2H3 + species[26] = +3.50734773e+04 * invT - 1.68808689e+01 - + 1.25329724e+00 * logT - 7.81291850e-03 * T + + 1.79673132e-06 * T2 - 3.48378862e-10 * T3 + + 3.50680181e-14 * T4; + // species 85: AC5H9O-C + species[85] = +1.31695143e+02 * invT - 3.90402724e+01 + + 1.71420068e+00 * logT - 3.45398733e-02 * T + + 9.11830055e-06 * T2 - 1.84219091e-09 * T3 + + 1.79033907e-13 * T4; + // species 99: ACC6H10 + species[99] = +2.72970447e+03 * invT - 3.02600662e+01 + + 7.62523956e-01 * logT - 3.38082029e-02 * T + + 8.69485872e-06 * T2 - 1.81655891e-09 * T3 + + 1.89530755e-13 * T4; + // species 123: BC8H16OOH-A + species[123] = -1.86411004e+04 * invT - 5.15403280e+01 + + 3.22207871e+00 * logT - 6.33178175e-02 * T + + 1.70711182e-05 * T2 - 3.60464762e-09 * T3 + + 3.72495048e-13 * T4; + // species 124: BC8H16OOH-D + species[124] = -1.86411004e+04 * invT - 5.04431966e+01 + + 3.22207871e+00 * logT - 6.33178175e-02 * T + + 1.70711182e-05 * T2 - 3.60464762e-09 * T3 + + 3.72495048e-13 * T4; + // species 139: IC8KETDB + species[139] = -5.36421698e+04 * invT - 4.91058185e+01 + + 2.64616572e+00 * logT - 6.31770405e-02 * T + + 1.66928468e-05 * T2 - 3.39866978e-09 * T3 + + 3.36909395e-13 * T4; } else { - // species 1: H2 - species[1] = +1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - - 8.35034000e+02 * invT; - // species 2: O - species[2] = +1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + - 2.92308000e+04 * invT; - // species 3: O2 - species[3] = +2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - - 1.23393000e+03 * invT; - // species 5: H2O - species[5] = +1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - - 2.98992100e+04 * invT; - // species 6: HO2 - species[6] = +3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + - 1.11856713e+02 * invT; - // species 7: H2O2 - species[7] = +3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - - 1.80069600e+04 * invT; - // species 21: CH2 - species[21] = +2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + - 4.53413400e+04 * invT; - // species 22: CH2(S) - species[22] = +2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + - 4.98497500e+04 * invT; - // species 30: CH2CO - species[30] = +5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - - 8.58340200e+03 * invT; - // species 31: HCCO - species[31] = +5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + - 1.90151300e+04 * invT; - // species 47: C3H3 - species[47] = +7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + - 3.84742000e+04 * invT; - // species 48: C3H2 - species[48] = +6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + - 6.25972200e+04 * invT; - // species 142: N2 - species[142] = +1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - - 9.22797700e+02 * invT; + // species 25: C2H4 + species[25] = +3.60389679e+03 * invT + 1.16996561e+01 - + 5.22176372e+00 * logT - 4.48068652e-03 * T + + 5.08114810e-07 * T2 - 3.92887937e-11 * T3 + + 1.36369796e-15 * T4; + // species 26: C2H3 + species[26] = +3.37234748e+04 * invT + 7.47123960e+00 - + 5.07331248e+00 * logT - 3.29158139e-03 * T + + 3.72938207e-07 * T2 - 2.88169483e-11 * T3 + + 9.99702450e-16 * T4; + // species 85: AC5H9O-C + species[85] = -6.48338717e+03 * invT + 8.87798698e+01 - + 1.85587275e+01 * logT - 9.20333345e-03 * T + + 1.02250224e-06 * T2 - 7.80971949e-11 * T3 + + 2.68985850e-15 * T4; + // species 99: ACC6H10 + species[99] = -3.26888037e+03 * invT + 8.27420161e+01 - + 1.71179863e+01 * logT - 1.14448818e-02 * T + + 1.30281740e-06 * T2 - 1.01011104e-10 * T3 + + 3.51299371e-15 * T4; + // species 123: BC8H16OOH-A + species[123] = -3.05966248e+04 * invT + 1.76725110e+02 - + 3.29649795e+01 * logT - 1.77260763e-02 * T + + 2.04601162e-06 * T2 - 1.60146335e-10 * T3 + + 5.60718345e-15 * T4; + // species 124: BC8H16OOH-D + species[124] = -3.05966248e+04 * invT + 1.77822242e+02 - + 3.29649795e+01 * logT - 1.77260763e-02 * T + + 2.04601162e-06 * T2 - 1.60146335e-10 * T3 + + 5.60718345e-15 * T4; + // species 139: IC8KETDB + species[139] = -6.61213882e+04 * invT + 1.87394141e+02 - + 3.47542216e+01 * logT - 1.70567856e-02 * T + + 1.97616022e-06 * T2 - 1.55081812e-10 * T3 + + 5.43997185e-15 * T4; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + - 3.45264448e+03 * invT; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = -1.57203117e+04 * invT - 2.19762456e+01 - + 6.27183793e-01 * logT - 2.33390127e-02 * T + + 6.24051052e-06 * T2 - 1.31942118e-09 * T3 + + 1.36976078e-13 * T4; + // species 105: TC4H9CHO + species[105] = -3.14740629e+04 * invT - 3.58893303e+01 + + 1.75588233e+00 * logT - 3.44370608e-02 * T + + 8.28601785e-06 * T2 - 1.52434708e-09 * T3 + + 1.36028467e-13 * T4; + // species 107: IC8H18 + species[107] = -2.99446875e+04 * invT - 5.01608590e+01 + + 4.20868893e+00 * logT - 5.57202905e-02 * T + + 1.31891097e-05 * T2 - 2.43671868e-09 * T3 + + 2.21871595e-13 * T4; + // species 108: AC8H17 + species[108] = -5.33514196e+03 * invT - 4.89666201e+01 + + 3.41944741e+00 * logT - 5.34015945e-02 * T + + 1.27568594e-05 * T2 - 2.37784735e-09 * T3 + + 2.18239324e-13 * T4; + // species 111: DC8H17 + species[111] = -5.73775897e+03 * invT - 4.78694888e+01 + + 3.41944741e+00 * logT - 5.34015945e-02 * T + + 1.27568594e-05 * T2 - 2.37784735e-09 * T3 + + 2.18239324e-13 * T4; } else { - // species 4: OH - species[4] = +1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + - 3.69949720e+03 * invT; + // species 72: IC3H5CHO + species[72] = -2.00025274e+04 * invT + 5.99388489e+01 - + 1.36203958e+01 * logT - 6.89585960e-03 * T + + 7.88950197e-07 * T2 - 6.13879355e-11 * T3 + + 2.10048987e-15 * T4; + // species 105: TC4H9CHO + species[105] = -3.84092887e+04 * invT + 9.23943270e+01 - + 1.84056359e+01 * logT - 1.07641212e-02 * T + + 1.23109255e-06 * T2 - 9.57849992e-11 * T3 + + 3.34001872e-15 * T4; + // species 107: IC8H18 + species[107] = -4.07958177e+04 * invT + 1.49414854e+02 - + 2.71373590e+01 * logT - 1.89502445e-02 * T + + 2.15728930e-06 * T2 - 1.67300310e-10 * T3 + + 5.82002900e-15 * T4; + // species 108: AC8H17 + species[108] = -1.57229692e+04 * invT + 1.42708091e+02 - + 2.67069782e+01 * logT - 1.78830300e-02 * T + + 2.03631173e-06 * T2 - 1.57947192e-10 * T3 + + 5.49539215e-15 * T4; + // species 111: DC8H17 + species[111] = -1.61255862e+04 * invT + 1.43805223e+02 - + 2.67069782e+01 * logT - 1.78830300e-02 * T + + 2.03631173e-06 * T2 - 1.57947192e-10 * T3 + + 5.49539215e-15 * T4; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +2.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - - 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - - 1.42869054e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + species[42] = +1.94941423e+04 * invT - 2.61463635e+01 + + 5.29131958e-01 * logT - 1.67279550e-02 * T + + 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + + 8.66291700e-14 * T4; + // species 63: TC4H9O + species[63] = -1.34963439e+04 * invT - 2.78097798e+01 + + 5.32084074e-01 * logT - 2.85806734e-02 * T + + 7.00295380e-06 * T2 - 1.36454521e-09 * T3 + + 1.32062350e-13 * T4; + // species 73: IC3H5CO + species[73] = +1.70381441e+02 * invT - 1.44504726e+01 - + 1.85097069e+00 * logT - 2.09427923e-02 * T + + 6.04256218e-06 * T2 - 1.38075549e-09 * T3 + + 1.52925423e-13 * T4; + // species 75: IC3H6CO + species[75] = -1.63939712e+04 * invT - 1.25383808e+01 - + 2.28039055e+00 * logT - 2.08508495e-02 * T + + 5.41816102e-06 * T2 - 1.14369516e-09 * T3 + + 1.20286566e-13 * T4; + // species 106: TC4H9CO + species[106] = -1.29463546e+04 * invT - 3.25505727e+01 + + 9.77833363e-01 * logT - 3.20286742e-02 * T + + 7.77348113e-06 * T2 - 1.43452235e-09 * T3 + + 1.27840653e-13 * T4; + // species 113: JC8H16 + species[113] = -1.65448250e+04 * invT - 4.57734465e+01 + + 3.31862122e+00 * logT - 5.21576525e-02 * T + + 1.27460502e-05 * T2 - 2.43474349e-09 * T3 + + 2.28456931e-13 * T4; } else { - // species 8: CO - species[8] = +2.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + - 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - - 1.42718539e+04 * invT; + // species 42: C3H5-A + species[42] = +1.64683289e+04 * invT + 3.07292662e+01 - + 8.45883958e+00 * logT - 5.63477415e-03 * T + + 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + + 1.71959015e-15 * T4; + // species 63: TC4H9O + species[63] = -1.88111456e+04 * invT + 7.12478308e+01 - + 1.50819361e+01 * logT - 9.72270640e-03 * T + + 1.10222268e-06 * T2 - 8.52326333e-11 * T3 + + 2.95898464e-15 * T4; + // species 73: IC3H5CO + species[73] = -3.36519344e+03 * invT + 5.56470527e+01 - + 1.30667437e+01 * logT - 5.83521220e-03 * T + + 6.65177538e-07 * T2 - 5.16248457e-11 * T3 + + 1.79674124e-15 * T4; + // species 75: IC3H6CO + species[75] = -2.00529779e+04 * invT + 5.67358453e+01 - + 1.32548232e+01 * logT - 7.00713935e-03 * T + + 7.98183692e-07 * T2 - 6.19103618e-11 * T3 + + 2.15368783e-15 * T4; + // species 106: TC4H9CO + species[106] = -1.94463168e+04 * invT + 8.80533613e+01 - + 1.79864364e+01 * logT - 9.70071820e-03 * T + + 1.11119312e-06 * T2 - 8.65497050e-11 * T3 + + 3.02032286e-15 * T4; + // species 113: JC8H16 + species[113] = -2.65174535e+04 * invT + 1.40369348e+02 - + 2.60101527e+01 * logT - 1.69851622e-02 * T + + 1.92370752e-06 * T2 - 1.48685678e-10 * T3 + + 5.16061000e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +1.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + - 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - - 4.84162830e+04 * invT; - // species 49: C3H5O - species[49] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = +2.10506573e+04 * invT - 3.47269808e+01 + + 1.70849840e+00 * logT - 3.61216337e-02 * T + + 1.03691751e-05 * T2 - 2.36332716e-09 * T3 + + 2.61435174e-13 * T4; + // species 101: ACC6H9-D + species[101] = +2.10506573e+04 * invT - 3.47269808e+01 + + 1.70849840e+00 * logT - 3.61216337e-02 * T + + 1.03691751e-05 * T2 - 2.36332716e-09 * T3 + + 2.61435174e-13 * T4; + // species 119: CC8H17O + species[119] = -2.54590182e+04 * invT - 4.90949896e+01 + + 3.83187637e+00 * logT - 5.92907770e-02 * T + + 1.53481625e-05 * T2 - 3.11929361e-09 * T3 + + 3.10861709e-13 * T4; } else { - // species 9: CO2 - species[9] = +4.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + - 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - - 4.93178953e+04 * invT; - // species 49: C3H5O - species[49] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; + // species 100: ACC6H9-A + species[100] = +1.49755134e+04 * invT + 8.55656920e+01 - + 1.75340261e+01 * logT - 1.02380972e-02 * T + + 1.16639333e-06 * T2 - 9.04856250e-11 * T3 + + 3.14824037e-15 * T4; + // species 101: ACC6H9-D + species[101] = +1.49755134e+04 * invT + 8.55656920e+01 - + 1.75340261e+01 * logT - 1.02380972e-02 * T + + 1.16639333e-06 * T2 - 9.04856250e-11 * T3 + + 3.14824037e-15 * T4; + // species 119: CC8H17O + species[119] = -3.65164717e+04 * invT + 1.61150643e+02 - + 2.94459429e+01 * logT - 1.79708215e-02 * T + + 2.04478940e-06 * T2 - 1.58527994e-10 * T3 + + 5.51378375e-15 * T4; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +2.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - - 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - - 1.41188397e+04 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = -2.83140190e+03 * invT - 6.93203905e+00 - + 3.05674228e+00 * logT - 5.96678170e-03 * T + + 1.45416884e-06 * T2 - 3.18984212e-10 * T3 + + 3.61443975e-14 * T4; } else { - // species 10: CH2O - species[10] = +3.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + - 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - - 1.49287258e+04 * invT; + // species 15: CH2OH + species[15] = -3.61475540e+03 * invT + 7.91153876e+00 - + 5.41875913e+00 * logT - 2.83092622e-03 * T + + 3.12451893e-07 * T2 - 2.37034948e-11 * T3 + + 8.11498990e-16 * T4; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +2.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - - 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + - 4.03859901e+03 * invT; - // species 14: OCHO - species[14] = +3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - - 2.02253647e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + species[45] = +2.14840800e+04 * invT - 5.97486400e+00 - + 3.02973000e+00 * logT - 7.49480500e-03 * T + + 2.33083333e-07 * T2 + 3.30801583e-10 * T3 - + 6.94108500e-14 * T4; + // species 46: C3H4-A + species[46] = +2.25124300e+04 * invT - 8.39587100e+00 - + 2.53983100e+00 * logT - 8.16718500e-03 * T + + 2.94158333e-07 * T2 + 3.87280417e-10 * T3 - + 8.64565500e-14 * T4; + // species 54: CH3CHCO + species[54] = -1.15276540e+04 * invT - 1.66714056e+01 - + 1.48380119e+00 * logT - 1.61101506e-02 * T + + 4.50416722e-06 * T2 - 1.00415970e-09 * T3 + + 1.09182966e-13 * T4; } else { - // species 11: HCO - species[11] = +2.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + - 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + - 3.97409684e+03 * invT; - // species 14: OCHO - species[14] = +5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - - 2.17698466e+04 * invT; + // species 45: C3H4-P + species[45] = +1.86027700e+04 * invT + 3.89748820e+01 - + 9.76810200e+00 * logT - 2.60957550e-03 * T + + 6.25523333e-08 * T2 + 2.49349250e-11 * T3 - + 2.55393900e-15 * T4; + // species 46: C3H4-A + species[46] = +1.95497200e+04 * invT + 3.95468660e+01 - + 9.77625600e+00 * logT - 2.65106900e-03 * T + + 6.16853000e-08 * T2 + 2.52198833e-11 * T3 - + 2.54479050e-15 * T4; + // species 54: CH3CHCO + species[54] = -1.42482738e+04 * invT + 3.68049096e+01 - + 1.00219123e+01 * logT - 4.78483150e-03 * T + + 5.43702740e-07 * T2 - 4.21026422e-11 * T3 + + 1.46296628e-15 * T4; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 12: HO2CHO - species[12] = +1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + - 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - - 3.54828006e+04 * invT; - // species 79: BC5H11 - species[79] = +1.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - - 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + - 1.20929341e+03 * invT; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -4.05657072e+04 * invT - 8.00874071e+01 + + 9.59187284e+00 * logT - 6.41182385e-02 * T + + 1.67210807e-05 * T2 - 3.36570797e-09 * T3 + + 3.28666863e-13 * T4; } else { - // species 12: HO2CHO - species[12] = +8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + - 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - - 3.80502496e+04 * invT; - // species 79: BC5H11 - species[79] = +1.28978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + - 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - - 3.85892889e+03 * invT; + // species 129: IC8ETERAC + species[129] = -5.27913842e+04 * invT + 1.53670804e+02 - + 2.74247596e+01 * logT - 1.81961085e-02 * T + + 2.07152538e-06 * T2 - 1.60679403e-10 * T3 + + 5.59092275e-15 * T4; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - - 1.73599383e+04 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +4.25770215e+03 * invT - 1.69002345e+01 - + 1.36242013e+00 * logT - 1.57636986e-02 * T + + 5.00364892e-06 * T2 - 1.23472593e-09 * T3 + + 1.43985765e-13 * T4; } else { - // species 13: O2CHO - species[13] = +6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - - 1.87027618e+04 * invT; + // species 38: C2H3CO + species[38] = +1.92969514e+03 * invT + 3.24639464e+01 - + 9.37467676e+00 * logT - 3.95648450e-03 * T + + 4.45330467e-07 * T2 - 3.42596192e-11 * T3 + + 1.18489490e-15 * T4; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +2.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + - 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - - 2.83140190e+03 * invT; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -2.88197649e+04 * invT - 7.22404957e+01 + + 7.80049041e+00 * logT - 6.17904385e-02 * T + + 1.59770255e-05 * T2 - 3.19621052e-09 * T3 + + 3.10880714e-13 * T4; + // species 130: IC8ETERBD + species[130] = -2.88197649e+04 * invT - 7.11433643e+01 + + 7.80049041e+00 * logT - 6.17904385e-02 * T + + 1.59770255e-05 * T2 - 3.19621052e-09 * T3 + + 3.10880714e-13 * T4; } else { - // species 15: CH2OH - species[15] = +4.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + - 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - - 3.61475540e+03 * invT; + // species 128: IC8ETERAB + species[128] = -4.05912134e+04 * invT + 1.51975496e+02 - + 2.76798014e+01 * logT - 1.79661503e-02 * T + + 2.05121095e-06 * T2 - 1.59391007e-10 * T3 + + 5.55271270e-15 * T4; + // species 130: IC8ETERBD + species[130] = -4.05912134e+04 * invT + 1.53072627e+02 - + 2.76798014e+01 * logT - 1.79661503e-02 * T + + 2.05121095e-06 * T2 - 1.59391007e-10 * T3 + + 5.55271270e-15 * T4; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +1.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - - 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + - 9.45939708e+02 * invT; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +2.59578589e+04 * invT - 7.56016005e+00 - + 2.06742667e+00 * logT - 7.32842530e-03 * T + + 2.54911772e-06 * T2 - 6.92471467e-10 * T3 + + 8.64660875e-14 * T4; + // species 50: C3H6OOH2-1 + species[50] = -1.89377918e+03 * invT - 1.89258887e+01 - + 2.09193950e+00 * logT - 2.34610197e-02 * T + + 6.50468052e-06 * T2 - 1.43651211e-09 * T3 + + 1.53984489e-13 * T4; } else { - // species 16: CH3O - species[16] = +3.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + - 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - - 2.99208881e+02 * invT; + // species 27: C2H2 + species[27] = +2.52697118e+04 * invT + 9.79586549e+00 - + 4.98265164e+00 * logT - 2.12996465e-03 * T + + 2.29139205e-07 * T2 - 1.70598303e-11 * T3 + + 5.75958700e-16 * T4; + // species 50: C3H6OOH2-1 + species[50] = -5.67381620e+03 * invT + 5.67934218e+01 - + 1.42163221e+01 * logT - 7.16912250e-03 * T + + 7.96674128e-07 * T2 - 6.07610945e-11 * T3 + + 2.08880987e-15 * T4; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +1.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + - 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - - 1.74033753e+04 * invT; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = -1.42869054e+04 * invT - 3.14241562e+00 - + 3.19036352e+00 * logT - 4.47209986e-04 * T + + 5.41545938e-09 * T2 + 8.71666392e-12 * T3 - + 1.20982847e-15 * T4; } else { - // species 17: CH3O2H - species[17] = +7.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + - 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - - 1.98512174e+04 * invT; + // species 8: CO + species[8] = -1.42718539e+04 * invT - 3.60508287e+00 - + 3.11216890e+00 * logT - 5.79741415e-04 * T + + 5.64133937e-08 * T2 - 3.67835915e-12 * T3 + + 1.06431114e-16 * T4; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +2.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - - 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - - 4.55625796e+02 * invT; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +1.81088321e+03 * invT - 7.15209756e+00 - + 3.39222761e+00 * logT - 1.77034544e-02 * T - + 2.00033467e-06 * T2 + 1.95093862e-09 * T3 - + 3.39997969e-13 * T4; } else { - // species 18: CH3O2 - species[18] = +5.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + - 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - - 1.83436055e+03 * invT; + // species 102: NEOC5H11 + species[102] = -6.45138607e+03 * invT + 1.09421023e+02 - + 2.03101659e+01 * logT - 1.07323349e-02 * T + + 1.28687627e-06 * T2 - 1.03318902e-10 * T3 + + 3.68203782e-15 * T4; } // species with midpoint at T=1462 kelvin if (T < 1462) { // species 19: CH4 - species[19] = +2.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - - 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - - 1.01424099e+04 * invT; + species[19] = -1.01424099e+04 * invT + 1.49336424e+00 - + 3.72113020e+00 * logT + 1.25146645e-03 * T - + 3.17077557e-06 * T2 + 1.22392711e-09 * T3 - + 1.71895576e-13 * T4; // species 86: CC5H9O-B - species[86] = +2.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - - 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - - 1.82629880e+03 * invT; + species[86] = -1.82629880e+03 * invT - 3.21274239e+01 - + 3.19377260e+00 * logT - 2.18360024e-02 * T + + 1.16392922e-06 * T2 + 8.74329758e-10 * T3 - + 1.94590801e-13 * T4; } else { // species 19: CH4 - species[19] = +3.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + - 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - - 1.13835704e+04 * invT; + species[19] = -1.13835704e+04 * invT + 7.77179036e+00 - + 4.09617653e+00 * logT - 3.72165422e-03 * T + + 4.39786500e-07 * T2 - 3.49648003e-11 * T3 + + 1.23754025e-15 * T4; // species 86: CC5H9O-B - species[86] = +2.06481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + - 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - - 9.81113059e+03 * invT; + species[86] = -9.81113059e+03 * invT + 9.13580736e+01 - + 2.16481795e+01 * logT - 9.02030865e-03 * T + + 1.08363790e-06 * T2 - 8.71114267e-11 * T3 + + 3.10717999e-15 * T4; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 20: CH3 - species[20] = +2.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - - 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + - 1.63164018e+04 * invT; - // species 67: TC3H6CHO - species[67] = +8.70527620e-01 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + - 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - - 8.97730744e+03 * invT; - // species 88: BC6H12 - species[88] = -9.93387632e-01 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + - 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - - 1.08021940e+04 * invT; - // species 90: C5H10-2 - species[90] = -1.54156055e+00 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + - 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - - 5.98606169e+03 * invT; - // species 91: IC4H7-I1 - species[91] = +8.76324340e-01 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + - 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + - 2.58712914e+04 * invT; - // species 96: YC7H13-Y2 - species[96] = -1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + - 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + - 1.21727364e+03 * invT; - // species 122: AC8H16OOH-C - species[122] = +3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - - 1.91404617e+04 * invT; - // species 126: DC8H16OOH-C - species[126] = +3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - - 1.87378447e+04 * invT; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = -1.41188397e+04 * invT - 6.09366036e+00 - + 3.00754197e+00 * logT - 1.52364748e-03 * T - + 8.75182077e-07 * T2 + 4.26682734e-10 * T3 - + 6.35668975e-14 * T4; + } else { + // species 10: CH2O + species[10] = -1.49287258e+04 * invT + 1.95542847e+00 - + 4.02068394e+00 * logT - 2.54951708e-03 * T + + 2.94050800e-07 * T2 - 2.30021566e-11 * T3 + + 8.04990210e-16 * T4; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = +1.52459425e+04 * invT - 3.49079253e+01 + + 1.62965122e+00 * logT - 1.46727743e-02 * T + + 4.06229250e-06 * T2 - 8.37686042e-10 * T3 + + 8.06295180e-14 * T4; + } else { + // species 34: C2H3O1-2 + species[34] = +1.26442200e+04 * invT + 1.82691217e+01 - + 6.88486471e+00 * logT - 3.47360250e-03 * T + + 3.72024497e-07 * T2 - 2.76825639e-11 * T3 + + 9.35622775e-16 * T4; + } + + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +9.45939708e+02 * invT - 1.16071767e+01 - + 2.23058023e+00 * logT - 4.26589293e-03 * T - + 1.70277707e-07 * T2 + 2.84205763e-10 * T3 - + 4.97345519e-14 * T4; + } else { + // species 16: CH3O + species[16] = -2.99208881e+02 * invT + 5.22527212e+00 - + 4.64787019e+00 * logT - 3.45415341e-03 * T + + 3.90674627e-07 * T2 - 3.01662142e-11 * T3 + + 1.04626770e-15 * T4; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +4.03859901e+03 * invT - 2.13793200e+00 - + 3.81049965e+00 * logT - 4.06634912e-04 * T - + 5.21941168e-07 * T2 + 1.99565223e-10 * T3 - + 2.53447277e-14 * T4; + // species 14: OCHO + species[14] = -2.02253647e+04 * invT - 1.70851802e+01 - + 1.35213452e+00 * logT - 7.50410020e-03 * T + + 1.83160235e-06 * T2 - 3.11399867e-10 * T3 + + 2.40507249e-14 * T4; + } else { + // species 11: HCO + species[11] = +3.97409684e+03 * invT - 3.80445292e+00 - + 3.44148164e+00 * logT - 1.76078859e-03 * T + + 2.06893530e-07 * T2 - 1.64440537e-11 * T3 + + 5.82693080e-16 * T4; + // species 14: OCHO + species[14] = -2.17698466e+04 * invT + 1.31420348e+01 - + 6.12628782e+00 * logT - 1.87801466e-03 * T + + 2.36683920e-07 * T2 - 1.97024333e-11 * T3 + + 7.20838255e-16 * T4; + } + + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +3.45264448e+03 * invT - 1.25371460e-01 - + 3.41896226e+00 * logT - 1.59627901e-04 * T + + 5.13821195e-08 * T2 - 3.03672912e-11 * T3 + + 5.00977395e-15 * T4; } else { - // species 20: CH3 - species[20] = +2.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + - 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + - 1.61238027e+04 * invT; - // species 67: TC3H6CHO - species[67] = +1.21013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + - 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - - 1.30638647e+04 * invT; - // species 88: BC6H12 - species[88] = +1.63194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + - 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - - 1.72536853e+04 * invT; - // species 90: C5H10-2 - species[90] = +1.31109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + - 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - - 1.14336507e+04 * invT; - // species 91: IC4H7-I1 - species[91] = +1.00957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + - 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + - 2.24175827e+04 * invT; - // species 96: YC7H13-Y2 - species[96] = +1.86153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + - 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - - 6.29650914e+03 * invT; - // species 122: AC8H16OOH-C - species[122] = +2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - - 2.98447203e+04 * invT; - // species 126: DC8H16OOH-C - species[126] = +2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - - 2.94421033e+04 * invT; + // species 4: OH + species[4] = +3.69949720e+03 * invT - 3.93380785e+00 - + 2.85376040e+00 * logT - 5.14971670e-04 * T + + 3.87777462e-08 * T2 - 1.61458920e-12 * T3 + + 1.57879924e-17 * T4; } +} - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = -9.52137680e-01 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + - 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - - 1.10923014e+04 * invT; +// compute the e/(RT) at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesInternalEnergy(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; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: H + species[0] = +1.50000000e+00 + 2.54716300e+04 * invT; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - + 1.01252100e+03 * invT; + // species 2: O + species[2] = +1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + + 2.91476400e+04 * invT; + // species 3: O2 + species[3] = +2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - + 1.00524900e+03 * invT; + // species 5: H2O + species[5] = +2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - + 3.02081100e+04 * invT; + // species 6: HO2 + species[6] = +3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + + 2.94808040e+02 * invT; + // species 7: H2O2 + species[7] = +2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - + 1.76631500e+04 * invT; + // species 21: CH2 + species[21] = +2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + + 4.53679100e+04 * invT; + // species 22: CH2(S) + species[22] = +2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + + 4.98936800e+04 * invT; + // species 30: CH2CO + species[30] = +1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - + 7.63263700e+03 * invT; + // species 31: HCCO + species[31] = +4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + + 1.96589200e+04 * invT; + // species 47: C3H3 + species[47] = +3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + + 3.98888300e+04 * invT; + // species 48: C3H2 + species[48] = +2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + + 6.35042100e+04 * invT; + // species 142: N2 + species[142] = +2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - + 1.02090000e+03 * invT; } else { - // species 23: C2H6 - species[23] = +5.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + - 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - - 1.35751226e+04 * invT; + // species 1: H2 + species[1] = +1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - + 8.35034000e+02 * invT; + // species 2: O + species[2] = +1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + + 2.92308000e+04 * invT; + // species 3: O2 + species[3] = +2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - + 1.23393000e+03 * invT; + // species 5: H2O + species[5] = +1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - + 2.98992100e+04 * invT; + // species 6: HO2 + species[6] = +3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + + 1.11856713e+02 * invT; + // species 7: H2O2 + species[7] = +3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - + 1.80069600e+04 * invT; + // species 21: CH2 + species[21] = +2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + + 4.53413400e+04 * invT; + // species 22: CH2(S) + species[22] = +2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + + 4.98497500e+04 * invT; + // species 30: CH2CO + species[30] = +5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - + 8.58340200e+03 * invT; + // species 31: HCCO + species[31] = +5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + + 1.90151300e+04 * invT; + // species 47: C3H3 + species[47] = +7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + + 3.84742000e+04 * invT; + // species 48: C3H2 + species[48] = +6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + + 6.25972200e+04 * invT; + // species 142: N2 + species[142] = +1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - + 9.22797700e+02 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +3.27302170e-01 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - - 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + - 1.34284028e+04 * invT; - // species 33: C2H5O2 - species[33] = +1.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + - 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - - 4.58588992e+03 * invT; - // species 61: IC4H9O2 - species[61] = +2.14342930e-01 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + - 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - - 1.18482450e+04 * invT; - // species 69: IC4KETII - species[69] = +1.55016140e-01 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + - 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - - 3.82747956e+04 * invT; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -3.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + + 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - + 3.51122739e+03 * invT; } else { - // species 24: C2H5 - species[24] = +4.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + - 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + - 1.15065499e+04 * invT; - // species 33: C2H5O2 - species[33] = +7.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + - 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - - 6.78748703e+03 * invT; - // species 61: IC4H9O2 - species[61] = +1.49741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + - 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - - 1.72329304e+04 * invT; - // species 69: IC4KETII - species[69] = +1.85143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + - 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - - 4.46884836e+04 * invT; + // species 87: CH3CHCHO + species[87] = +7.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + + 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - + 8.34456062e+03 * invT; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = -7.66120313e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + - 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + - 5.46489338e+03 * invT; - // species 26: C2H3 - species[26] = +2.53297240e-01 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + - 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + - 3.50734773e+04 * invT; - // species 85: AC5H9O-C - species[85] = -2.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + - 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + - 1.31695143e+02 * invT; - // species 99: ACC6H10 - species[99] = -1.76252396e+00 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + - 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + - 2.72970447e+03 * invT; - // species 123: BC8H16OOH-A - species[123] = -4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - - 1.86411004e+04 * invT; - // species 124: BC8H16OOH-D - species[124] = -4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - - 1.86411004e+04 * invT; - // species 139: IC8KETDB - species[139] = -3.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + - 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - - 5.36421698e+04 * invT; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = +7.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - + 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - + 6.58577307e+03 * invT; } else { - // species 25: C2H4 - species[25] = +4.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + - 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + - 3.60389679e+03 * invT; - // species 26: C2H3 - species[26] = +4.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + - 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + - 3.37234748e+04 * invT; - // species 85: AC5H9O-C - species[85] = +1.75587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + - 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - - 6.48338717e+03 * invT; - // species 99: ACC6H10 - species[99] = +1.61179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + - 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - - 3.26888037e+03 * invT; - // species 123: BC8H16OOH-A - species[123] = +3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - - 3.05966248e+04 * invT; - // species 124: BC8H16OOH-D - species[124] = +3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - - 3.05966248e+04 * invT; - // species 139: IC8KETDB - species[139] = +3.37542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + - 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - - 6.61213882e+04 * invT; + // species 39: C2H5CO + species[39] = +9.01474180e+00 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + + 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - + 1.00430305e+04 * invT; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +1.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + - 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + - 2.59578589e+04 * invT; - // species 50: C3H6OOH2-1 - species[50] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = +2.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - + 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - + 4.55625796e+02 * invT; } else { - // species 27: C2H2 - species[27] = +3.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + - 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + - 2.52697118e+04 * invT; - // species 50: C3H6OOH2-1 - species[50] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; + // species 18: CH3O2 + species[18] = +5.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + + 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - + 1.83436055e+03 * invT; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +7.70600350e-01 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + - 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - - 2.18078850e+04 * invT; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = +1.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + + 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - + 1.74033753e+04 * invT; } else { - // species 28: CH3CHO - species[28] = +5.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + - 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - - 2.39807279e+04 * invT; + // species 17: CH3O2H + species[17] = +7.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + + 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - + 1.98512174e+04 * invT; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = +2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - + 1.73599383e+04 * invT; + } else { + // species 13: O2CHO + species[13] = +6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - + 1.87027618e+04 * invT; } // species with midpoint at T=1371 kelvin @@ -7156,142 +6811,106 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.30657975e+04 * invT; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O - species[32] = -7.12570978e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + - 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - - 3.35717377e+03 * invT; - // species 37: C2H3CHO - species[37] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - // species 59: IC4H7 - species[59] = -1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + - 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + - 1.43654373e+04 * invT; - // species 82: CC5H10 - species[82] = -2.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + - 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - - 5.34864282e+03 * invT; - // species 89: CC6H12 - species[89] = -2.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + - 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - - 9.79395525e+03 * invT; - // species 104: NEOC5H10OOH - species[104] = -1.60522094e+00 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + - 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - - 8.28955104e+03 * invT; - // species 109: BC8H17 - species[109] = -4.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + - 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - - 6.62829069e+03 * invT; - // species 114: AC8H17O2 - species[114] = -2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - - 2.37742056e+04 * invT; - // species 117: DC8H17O2 - species[117] = -2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - - 2.37742056e+04 * invT; - // species 131: AC8H16OOH-BO2 - species[131] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 132: BC8H16OOH-AO2 - species[132] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 133: BC8H16OOH-DO2 - species[133] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 135: DC8H16OOH-BO2 - species[135] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 137: IC8KETBA - species[137] = -4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - - 5.32214668e+04 * invT; - // species 138: IC8KETBD - species[138] = -4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - - 5.32214668e+04 * invT; + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +2.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - + 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + + 4.04780980e+03 * invT; + // species 78: CH2CCH2OH + species[78] = +1.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + + 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + + 1.17935615e+04 * invT; } else { - // species 32: C2H5O - species[32] = +7.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + - 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - - 6.22948597e+03 * invT; - // species 37: C2H3CHO - species[37] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - // species 59: IC4H7 - species[59] = +1.06382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + - 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + - 1.03408230e+04 * invT; - // species 82: CC5H10 - species[82] = +1.36491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + - 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - - 1.11652332e+04 * invT; - // species 89: CC6H12 - species[89] = +1.62953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + - 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - - 1.65683634e+04 * invT; - // species 104: NEOC5H10OOH - species[104] = +2.15938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + - 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - - 1.60940953e+04 * invT; - // species 109: BC8H17 - species[109] = +2.54569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + - 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - - 1.70392791e+04 * invT; - // species 114: AC8H17O2 - species[114] = +2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - - 3.48032462e+04 * invT; - // species 117: DC8H17O2 - species[117] = +2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - - 3.48032462e+04 * invT; - // species 131: AC8H16OOH-BO2 - species[131] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 132: BC8H16OOH-AO2 - species[132] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 133: BC8H16OOH-DO2 - species[133] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 135: DC8H16OOH-BO2 - species[135] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 137: IC8KETBA - species[137] = +3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - - 6.57501190e+04 * invT; - // species 138: IC8KETBD - species[138] = +3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - - 6.57501190e+04 * invT; + // species 57: TC4H9 + species[57] = +9.58550830e+00 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + + 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + + 3.18311189e+02 * invT; + // species 78: CH2CCH2OH + species[78] = +8.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + + 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + + 9.13212884e+03 * invT; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +6.34175890e-01 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - + 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + + 9.20752889e+03 * invT; + } else { + // species 40: IC3H7 + species[40] = +7.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + + 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + + 6.18073367e+03 * invT; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = +7.70600350e-01 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + + 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - + 2.18078850e+04 * invT; + } else { + // species 28: CH3CHO + species[28] = +5.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + + 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - + 2.39807279e+04 * invT; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = -2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + - 1.52459425e+04 * invT; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO + species[12] = +1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - + 3.54828006e+04 * invT; + // species 79: BC5H11 + species[79] = +1.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - + 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + + 1.20929341e+03 * invT; } else { - // species 34: C2H3O1-2 - species[34] = +5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + - 1.26442200e+04 * invT; + // species 12: HO2CHO + species[12] = +8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - + 3.80502496e+04 * invT; + // species 79: BC5H11 + species[79] = +1.28978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + + 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - + 3.85892889e+03 * invT; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = +1.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + + 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - + 4.84162830e+04 * invT; + // species 49: C3H5O + species[49] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; + } else { + // species 9: CO2 + species[9] = +4.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + + 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - + 4.93178953e+04 * invT; + // species 49: C3H5O + species[49] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = -1.50840014e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + + 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + + 6.38832956e+03 * invT; + } else { + // species 55: SC4H9 + species[55] = +1.06934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + + 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + + 1.96382429e+03 * invT; } // species with midpoint at T=1382 kelvin @@ -7315,255 +6934,59 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.73982108e+04 * invT; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +2.23372510e-01 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + - 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - - 6.59419324e+03 * invT; - // species 41: C3H6 - species[41] = -6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + - 1.17760132e+03 * invT; - // species 52: IC3H7O2 - species[52] = +4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + - 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - - 1.02587980e+04 * invT; - // species 58: IC4H8 - species[58] = -6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + - 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - - 3.95452013e+03 * invT; - // species 60: TC4H9O2 - species[60] = +8.74258300e-02 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + - 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - - 1.49456640e+04 * invT; - // species 62: IC4H8O2H-I - species[62] = -5.21520700e-03 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + - 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - - 4.08029057e+03 * invT; - } else { - // species 36: CH3COCH2 - species[36] = +9.88924770e+00 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + - 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - - 1.00741464e+04 * invT; - // species 41: C3H6 - species[41] = +7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - - 1.76749303e+03 * invT; - // species 52: IC3H7O2 - species[52] = +1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + - 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - - 1.44109855e+04 * invT; - // species 58: IC4H8 - species[58] = +1.02258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + - 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - - 7.90617899e+03 * invT; - // species 60: TC4H9O2 - species[60] = +1.57061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + - 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - - 2.04046924e+04 * invT; - // species 62: IC4H8O2H-I - species[62] = +1.70246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + - 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - - 1.00858977e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - } else { - // species 38: C2H3CO - species[38] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = +7.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - - 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - - 6.58577307e+03 * invT; - } else { - // species 39: C2H5CO - species[39] = +9.01474180e+00 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + - 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - - 1.00430305e+04 * invT; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +6.34175890e-01 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - - 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + - 9.20752889e+03 * invT; - } else { - // species 40: IC3H7 - species[40] = +7.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + - 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + - 6.18073367e+03 * invT; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - species[42] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.94941423e+04 * invT; - // species 63: TC4H9O - species[63] = -1.53208407e+00 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + - 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - - 1.34963439e+04 * invT; - // species 73: IC3H5CO - species[73] = +8.50970690e-01 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + - 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + - 1.70381441e+02 * invT; - // species 75: IC3H6CO - species[75] = +1.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + - 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - - 1.63939712e+04 * invT; - // species 106: TC4H9CO - species[106] = -1.97783336e+00 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + - 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - - 1.29463546e+04 * invT; - // species 113: JC8H16 - species[113] = -4.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + - 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - - 1.65448250e+04 * invT; - } else { - // species 42: C3H5-A - species[42] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.64683289e+04 * invT; - // species 63: TC4H9O - species[63] = +1.40819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + - 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - - 1.88111456e+04 * invT; - // species 73: IC3H5CO - species[73] = +1.20667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + - 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - - 3.36519344e+03 * invT; - // species 75: IC3H6CO - species[75] = +1.22548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + - 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - - 2.00529779e+04 * invT; - // species 106: TC4H9CO - species[106] = +1.69864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + - 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - - 1.94463168e+04 * invT; - // species 113: JC8H16 - species[113] = +2.50101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + - 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - - 2.65174535e+04 * invT; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + - 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + - 3.07981100e+04 * invT; - // species 64: TC4H9O2H - species[64] = -8.85494068e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + - 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - - 3.17928725e+04 * invT; - // species 71: IC4H6OH - species[71] = -1.36628773e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + - 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - - 3.14948305e+03 * invT; - // species 84: CC5H9-B - species[84] = -2.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + - 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + - 1.04932842e+04 * invT; - // species 98: YC7H15O2 - species[98] = -1.17619423e+00 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + - 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - - 2.46466146e+04 * invT; - // species 110: CC8H17 - species[110] = -1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + - 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - - 8.81147302e+03 * invT; - // species 121: AC8H16OOH-B - species[121] = -3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - - 1.76383455e+04 * invT; - // species 127: DC8H16OOH-B - species[127] = -3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - - 1.72357285e+04 * invT; - // species 140: IC3H7COC3H6-T - species[140] = -1.66047923e+00 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + - 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - - 2.21318078e+04 * invT; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = -9.52137680e-01 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + + 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - + 1.10923014e+04 * invT; } else { - // species 43: C3H5-S - species[43] = +6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + - 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + - 2.83484913e+04 * invT; - // species 64: TC4H9O2H - species[64] = +1.81617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + - 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - - 3.83201687e+04 * invT; - // species 71: IC4H6OH - species[71] = +1.30310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + - 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - - 7.69378228e+03 * invT; - // species 84: CC5H9-B - species[84] = +1.27488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + - 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + - 4.95421077e+03 * invT; - // species 98: YC7H15O2 - species[98] = +2.53777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + - 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - - 3.39133584e+04 * invT; - // species 110: CC8H17 - species[110] = +2.41497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + - 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - - 1.82761790e+04 * invT; - // species 121: AC8H16OOH-B - species[121] = +3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - - 2.95119890e+04 * invT; - // species 127: DC8H16OOH-B - species[127] = +3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - - 2.91093720e+04 * invT; - // species 140: IC3H7COC3H6-T - species[140] = +2.20231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + - 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - - 3.05668554e+04 * invT; + // species 23: C2H6 + species[23] = +5.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + + 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - + 1.35751226e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - species[45] = +2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + - 2.14840800e+04 * invT; - // species 46: C3H4-A - species[46] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; - // species 54: CH3CHCO - species[54] = +4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - - 1.15276540e+04 * invT; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = +6.90998990e-01 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + + 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - + 2.14512334e+04 * invT; + // species 92: YC7H15 + species[92] = +3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - + 5.78512513e+03 * invT; } else { - // species 45: C3H4-P - species[45] = +8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + - 1.86027700e+04 * invT; - // species 46: C3H4-A - species[46] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; - // species 54: CH3CHCO - species[54] = +9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - - 1.42482738e+04 * invT; + // species 70: IC4H7OH + species[70] = +1.25043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + + 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - + 2.58255688e+04 * invT; + // species 92: YC7H15 + species[92] = +1.94581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + + 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - + 1.34978774e+04 * invT; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = +1.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + + 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - + 2.24787495e+04 * invT; + // species 81: BC5H10 + species[81] = +2.02741470e-01 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + + 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - + 8.15212335e+03 * invT; + } else { + // species 68: IC4H8OOH-IO2 + species[68] = +2.08969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + + 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - + 2.92664889e+04 * invT; + // species 81: BC5H10 + species[81] = +1.29945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + + 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - + 1.31576943e+04 * invT; } // species with midpoint at T=1386 kelvin @@ -7603,239 +7026,277 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.85447191e+04 * invT; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = -1.50840014e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + - 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + - 6.38832956e+03 * invT; - } else { - // species 55: SC4H9 - species[55] = +1.06934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + - 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + - 1.96382429e+03 * invT; - } - - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +2.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - - 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + - 4.04780980e+03 * invT; - // species 78: CH2CCH2OH - species[78] = +1.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + - 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + - 1.17935615e+04 * invT; - } else { - // species 57: TC4H9 - species[57] = +9.58550830e+00 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + - 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + - 3.18311189e+02 * invT; - // species 78: CH2CCH2OH - species[78] = +8.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + - 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + - 9.13212884e+03 * invT; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -1.27302138e+00 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + - 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - - 2.76054737e+04 * invT; - // species 80: AC5H10 - species[80] = -1.27663060e+00 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + - 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - - 6.39547297e+03 * invT; - // species 83: AC5H9-C - species[83] = -1.58005146e+00 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + - 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + - 1.06267222e+04 * invT; - // species 97: YC7H13O-Y2 - species[97] = -1.72710166e+00 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + - 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - - 1.03333355e+04 * invT; - } else { - // species 66: IC3H7CHO - species[66] = +1.27501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + - 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - - 3.26936771e+04 * invT; - // species 80: AC5H10 - species[80] = +1.35614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + - 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - - 1.18004520e+04 * invT; - // species 83: AC5H9-C - species[83] = +1.31589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + - 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + - 5.29567020e+03 * invT; - // species 97: YC7H13O-Y2 - species[97] = +2.34895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + - 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - - 1.87690928e+04 * invT; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +1.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + - 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - - 2.24787495e+04 * invT; - // species 81: BC5H10 - species[81] = +2.02741470e-01 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + - 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - - 8.15212335e+03 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +3.27302170e-01 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - + 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + + 1.34284028e+04 * invT; + // species 33: C2H5O2 + species[33] = +1.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + + 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - + 4.58588992e+03 * invT; + // species 61: IC4H9O2 + species[61] = +2.14342930e-01 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + + 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - + 1.18482450e+04 * invT; + // species 69: IC4KETII + species[69] = +1.55016140e-01 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + + 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - + 3.82747956e+04 * invT; } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.08969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + - 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - - 2.92664889e+04 * invT; - // species 81: BC5H10 - species[81] = +1.29945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + - 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - - 1.31576943e+04 * invT; + // species 24: C2H5 + species[24] = +4.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + + 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + + 1.15065499e+04 * invT; + // species 33: C2H5O2 + species[33] = +7.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + + 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - + 6.78748703e+03 * invT; + // species 61: IC4H9O2 + species[61] = +1.49741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + + 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - + 1.72329304e+04 * invT; + // species 69: IC4KETII + species[69] = +1.85143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + + 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - + 4.46884836e+04 * invT; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +6.90998990e-01 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + - 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - - 2.14512334e+04 * invT; - // species 92: YC7H15 - species[92] = +3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + - 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - - 5.78512513e+03 * invT; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = +2.23372510e-01 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + + 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - + 6.59419324e+03 * invT; + // species 41: C3H6 + species[41] = -6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + + 1.17760132e+03 * invT; + // species 52: IC3H7O2 + species[52] = +4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - + 1.02587980e+04 * invT; + // species 58: IC4H8 + species[58] = -6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - + 3.95452013e+03 * invT; + // species 60: TC4H9O2 + species[60] = +8.74258300e-02 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + + 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - + 1.49456640e+04 * invT; + // species 62: IC4H8O2H-I + species[62] = -5.21520700e-03 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + + 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - + 4.08029057e+03 * invT; } else { - // species 70: IC4H7OH - species[70] = +1.25043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + - 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - - 2.58255688e+04 * invT; - // species 92: YC7H15 - species[92] = +1.94581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + - 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - - 1.34978774e+04 * invT; + // species 36: CH3COCH2 + species[36] = +9.88924770e+00 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + + 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - + 1.00741464e+04 * invT; + // species 41: C3H6 + species[41] = +7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - + 1.76749303e+03 * invT; + // species 52: IC3H7O2 + species[52] = +1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - + 1.44109855e+04 * invT; + // species 58: IC4H8 + species[58] = +1.02258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + + 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - + 7.90617899e+03 * invT; + // species 60: TC4H9O2 + species[60] = +1.57061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + + 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - + 2.04046924e+04 * invT; + // species 62: IC4H8O2H-I + species[62] = +1.70246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + + 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - + 1.00858977e+04 * invT; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = -3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + - 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - - 1.57203117e+04 * invT; - // species 105: TC4H9CHO - species[105] = -2.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + - 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - - 3.14740629e+04 * invT; - // species 107: IC8H18 - species[107] = -5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + - 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - - 2.99446875e+04 * invT; - // species 108: AC8H17 - species[108] = -4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - - 5.33514196e+03 * invT; - // species 111: DC8H17 - species[111] = -4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - - 5.73775897e+03 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 + species[20] = +2.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - + 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + + 1.63164018e+04 * invT; + // species 67: TC3H6CHO + species[67] = +8.70527620e-01 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + + 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - + 8.97730744e+03 * invT; + // species 88: BC6H12 + species[88] = -9.93387632e-01 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + + 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - + 1.08021940e+04 * invT; + // species 90: C5H10-2 + species[90] = -1.54156055e+00 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + + 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - + 5.98606169e+03 * invT; + // species 91: IC4H7-I1 + species[91] = +8.76324340e-01 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + + 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + + 2.58712914e+04 * invT; + // species 96: YC7H13-Y2 + species[96] = -1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + + 1.21727364e+03 * invT; + // species 122: AC8H16OOH-C + species[122] = +3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - + 1.91404617e+04 * invT; + // species 126: DC8H16OOH-C + species[126] = +3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - + 1.87378447e+04 * invT; } else { - // species 72: IC3H5CHO - species[72] = +1.26203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + - 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - - 2.00025274e+04 * invT; - // species 105: TC4H9CHO - species[105] = +1.74056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + - 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - - 3.84092887e+04 * invT; - // species 107: IC8H18 - species[107] = +2.61373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + - 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - - 4.07958177e+04 * invT; - // species 108: AC8H17 - species[108] = +2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - - 1.57229692e+04 * invT; - // species 111: DC8H17 - species[111] = +2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - - 1.61255862e+04 * invT; + // species 20: CH3 + species[20] = +2.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + + 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + + 1.61238027e+04 * invT; + // species 67: TC3H6CHO + species[67] = +1.21013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + + 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - + 1.30638647e+04 * invT; + // species 88: BC6H12 + species[88] = +1.63194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + + 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - + 1.72536853e+04 * invT; + // species 90: C5H10-2 + species[90] = +1.31109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + + 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - + 1.14336507e+04 * invT; + // species 91: IC4H7-I1 + species[91] = +1.00957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + + 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + + 2.24175827e+04 * invT; + // species 96: YC7H13-Y2 + species[96] = +1.86153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + + 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - + 6.29650914e+03 * invT; + // species 122: AC8H16OOH-C + species[122] = +2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - + 2.98447203e+04 * invT; + // species 126: DC8H16OOH-C + species[126] = +2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - + 2.94421033e+04 * invT; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = -6.29169741e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + - 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - - 2.18391262e+04 * invT; - // species 112: IC8H16 - species[112] = -3.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + - 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - - 1.64002496e+04 * invT; - // species 115: BC8H17O2 - species[115] = -4.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + - 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - - 2.64014308e+04 * invT; - // species 116: CC8H17O2 - species[116] = -2.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + - 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - - 2.68892049e+04 * invT; - // species 118: CC8H17O2H - species[118] = -3.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + - 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - - 4.37253252e+04 * invT; - // species 120: AC8H16OOH-A - species[120] = -2.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + - 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - - 1.64331259e+04 * invT; - // species 125: CC8H16OOH-A - species[125] = -3.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + - 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - - 1.91154529e+04 * invT; - // species 136: IC8KETAB - species[136] = -3.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + - 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - - 5.33254847e+04 * invT; - // species 141: TC4H9COC2H4S - species[141] = -3.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + - 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - - 2.09863386e+04 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + + 3.07981100e+04 * invT; + // species 64: TC4H9O2H + species[64] = -8.85494068e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + + 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - + 3.17928725e+04 * invT; + // species 71: IC4H6OH + species[71] = -1.36628773e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + + 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - + 3.14948305e+03 * invT; + // species 84: CC5H9-B + species[84] = -2.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + + 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + + 1.04932842e+04 * invT; + // species 98: YC7H15O2 + species[98] = -1.17619423e+00 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + + 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - + 2.46466146e+04 * invT; + // species 110: CC8H17 + species[110] = -1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - + 8.81147302e+03 * invT; + // species 121: AC8H16OOH-B + species[121] = -3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - + 1.76383455e+04 * invT; + // species 127: DC8H16OOH-B + species[127] = -3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - + 1.72357285e+04 * invT; + // species 140: IC3H7COC3H6-T + species[140] = -1.66047923e+00 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + + 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - + 2.21318078e+04 * invT; + } else { + // species 43: C3H5-S + species[43] = +6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + + 2.83484913e+04 * invT; + // species 64: TC4H9O2H + species[64] = +1.81617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + + 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - + 3.83201687e+04 * invT; + // species 71: IC4H6OH + species[71] = +1.30310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + + 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - + 7.69378228e+03 * invT; + // species 84: CC5H9-B + species[84] = +1.27488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + + 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + + 4.95421077e+03 * invT; + // species 98: YC7H15O2 + species[98] = +2.53777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + + 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - + 3.39133584e+04 * invT; + // species 110: CC8H17 + species[110] = +2.41497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + + 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - + 1.82761790e+04 * invT; + // species 121: AC8H16OOH-B + species[121] = +3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - + 2.95119890e+04 * invT; + // species 127: DC8H16OOH-B + species[127] = +3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - + 2.91093720e+04 * invT; + // species 140: IC3H7COC3H6-T + species[140] = +2.20231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + + 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - + 3.05668554e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -1.27302138e+00 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + + 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - + 2.76054737e+04 * invT; + // species 80: AC5H10 + species[80] = -1.27663060e+00 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + + 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - + 6.39547297e+03 * invT; + // species 83: AC5H9-C + species[83] = -1.58005146e+00 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + + 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + + 1.06267222e+04 * invT; + // species 97: YC7H13O-Y2 + species[97] = -1.72710166e+00 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + + 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - + 1.03333355e+04 * invT; } else { - // species 74: TC3H6OCHO - species[74] = +1.60371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + - 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - - 2.75871941e+04 * invT; - // species 112: IC8H16 - species[112] = +2.46756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + - 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - - 2.62458324e+04 * invT; - // species 115: BC8H17O2 - species[115] = +2.99351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + - 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - - 3.77457753e+04 * invT; - // species 116: CC8H17O2 - species[116] = +2.99721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + - 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - - 3.79648855e+04 * invT; - // species 118: CC8H17O2H - species[118] = +3.24492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + - 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - - 5.58859437e+04 * invT; - // species 120: AC8H16OOH-A - species[120] = +3.12733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + - 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - - 2.80443391e+04 * invT; - // species 125: CC8H16OOH-A - species[125] = +3.20252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + - 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - - 3.08189254e+04 * invT; - // species 136: IC8KETAB - species[136] = +3.37134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + - 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - - 6.57745821e+04 * invT; - // species 141: TC4H9COC2H4S - species[141] = +2.34311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + - 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - - 3.02612030e+04 * invT; + // species 66: IC3H7CHO + species[66] = +1.27501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + + 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - + 3.26936771e+04 * invT; + // species 80: AC5H10 + species[80] = +1.35614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + + 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - + 1.18004520e+04 * invT; + // species 83: AC5H9-C + species[83] = +1.31589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + + 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + + 5.29567020e+03 * invT; + // species 97: YC7H13O-Y2 + species[97] = +2.34895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + + 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - + 1.87690928e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -7891,620 +7352,812 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.99876829e+04 * invT; } - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -3.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + - 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - - 3.51122739e+03 * invT; - } else { - // species 87: CH3CHCHO - species[87] = +7.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + - 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - - 8.34456062e+03 * invT; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = -2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + - 2.10506573e+04 * invT; - // species 101: ACC6H9-D - species[101] = -2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + - 2.10506573e+04 * invT; - // species 119: CC8H17O - species[119] = -4.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + - 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - - 2.54590182e+04 * invT; - } else { - // species 100: ACC6H9-A - species[100] = +1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + - 1.49755134e+04 * invT; - // species 101: ACC6H9-D - species[101] = +1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + - 1.49755134e+04 * invT; - // species 119: CC8H17O - species[119] = +2.84459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + - 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - - 3.65164717e+04 * invT; - } - - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +2.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - - 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + - 1.81088321e+03 * invT; - } else { - // species 102: NEOC5H11 - species[102] = +1.93101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + - 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - - 6.45138607e+03 * invT; - } - - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - - 2.88197649e+04 * invT; - // species 130: IC8ETERBD - species[130] = -8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - - 2.88197649e+04 * invT; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O + species[32] = -7.12570978e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + + 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - + 3.35717377e+03 * invT; + // species 37: C2H3CHO + species[37] = -7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + // species 59: IC4H7 + species[59] = -1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + + 1.43654373e+04 * invT; + // species 82: CC5H10 + species[82] = -2.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + + 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - + 5.34864282e+03 * invT; + // species 89: CC6H12 + species[89] = -2.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + + 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - + 9.79395525e+03 * invT; + // species 104: NEOC5H10OOH + species[104] = -1.60522094e+00 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + + 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - + 8.28955104e+03 * invT; + // species 109: BC8H17 + species[109] = -4.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + + 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - + 6.62829069e+03 * invT; + // species 114: AC8H17O2 + species[114] = -2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - + 2.37742056e+04 * invT; + // species 117: DC8H17O2 + species[117] = -2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - + 2.37742056e+04 * invT; + // species 131: AC8H16OOH-BO2 + species[131] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 132: BC8H16OOH-AO2 + species[132] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 133: BC8H16OOH-DO2 + species[133] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 135: DC8H16OOH-BO2 + species[135] = -2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 137: IC8KETBA + species[137] = -4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - + 5.32214668e+04 * invT; + // species 138: IC8KETBD + species[138] = -4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - + 5.32214668e+04 * invT; } else { - // species 128: IC8ETERAB - species[128] = +2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - - 4.05912134e+04 * invT; - // species 130: IC8ETERBD - species[130] = +2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - - 4.05912134e+04 * invT; + // species 32: C2H5O + species[32] = +7.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + + 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - + 6.22948597e+03 * invT; + // species 37: C2H3CHO + species[37] = +9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + // species 59: IC4H7 + species[59] = +1.06382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + + 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + + 1.03408230e+04 * invT; + // species 82: CC5H10 + species[82] = +1.36491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + + 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - + 1.11652332e+04 * invT; + // species 89: CC6H12 + species[89] = +1.62953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + + 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - + 1.65683634e+04 * invT; + // species 104: NEOC5H10OOH + species[104] = +2.15938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + + 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - + 1.60940953e+04 * invT; + // species 109: BC8H17 + species[109] = +2.54569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + + 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - + 1.70392791e+04 * invT; + // species 114: AC8H17O2 + species[114] = +2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - + 3.48032462e+04 * invT; + // species 117: DC8H17O2 + species[117] = +2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - + 3.48032462e+04 * invT; + // species 131: AC8H16OOH-BO2 + species[131] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 132: BC8H16OOH-AO2 + species[132] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 133: BC8H16OOH-DO2 + species[133] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 135: DC8H16OOH-BO2 + species[135] = +3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 137: IC8KETBA + species[137] = +3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - + 6.57501190e+04 * invT; + // species 138: IC8KETBD + species[138] = +3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - + 6.57501190e+04 * invT; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -1.05918728e+01 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + - 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - - 4.05657072e+04 * invT; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = -6.29169741e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + + 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - + 2.18391262e+04 * invT; + // species 112: IC8H16 + species[112] = -3.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + + 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - + 1.64002496e+04 * invT; + // species 115: BC8H17O2 + species[115] = -4.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + + 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - + 2.64014308e+04 * invT; + // species 116: CC8H17O2 + species[116] = -2.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + + 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - + 2.68892049e+04 * invT; + // species 118: CC8H17O2H + species[118] = -3.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + + 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - + 4.37253252e+04 * invT; + // species 120: AC8H16OOH-A + species[120] = -2.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + + 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - + 1.64331259e+04 * invT; + // species 125: CC8H16OOH-A + species[125] = -3.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + + 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - + 1.91154529e+04 * invT; + // species 136: IC8KETAB + species[136] = -3.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + + 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - + 5.33254847e+04 * invT; + // species 141: TC4H9COC2H4S + species[141] = -3.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + + 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - + 2.09863386e+04 * invT; } else { - // species 129: IC8ETERAC - species[129] = +2.64247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + - 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - - 5.27913842e+04 * invT; + // species 74: TC3H6OCHO + species[74] = +1.60371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + + 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - + 2.75871941e+04 * invT; + // species 112: IC8H16 + species[112] = +2.46756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + + 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - + 2.62458324e+04 * invT; + // species 115: BC8H17O2 + species[115] = +2.99351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + + 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - + 3.77457753e+04 * invT; + // species 116: CC8H17O2 + species[116] = +2.99721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + + 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - + 3.79648855e+04 * invT; + // species 118: CC8H17O2H + species[118] = +3.24492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + + 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - + 5.58859437e+04 * invT; + // species 120: AC8H16OOH-A + species[120] = +3.12733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + + 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - + 2.80443391e+04 * invT; + // species 125: CC8H16OOH-A + species[125] = +3.20252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + + 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - + 3.08189254e+04 * invT; + // species 136: IC8KETAB + species[136] = +3.37134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + + 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - + 6.57745821e+04 * invT; + // species 141: TC4H9COC2H4S + species[141] = +2.34311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + + 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - + 3.02612030e+04 * invT; } -} - -// compute the h/(RT) at the given temperature (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEnthalpy(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; - const amrex::Real invT = 1.0 / T; - - // species with no change at a midpoint T - // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54716300e+04 * invT; - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - - 1.01252100e+03 * invT; - // species 2: O - species[2] = +2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + - 2.91476400e+04 * invT; - // species 3: O2 - species[3] = +3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - - 1.00524900e+03 * invT; - // species 5: H2O - species[5] = +3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - - 3.02081100e+04 * invT; - // species 6: HO2 - species[6] = +4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + - 2.94808040e+02 * invT; - // species 7: H2O2 - species[7] = +3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - - 1.76631500e+04 * invT; - // species 21: CH2 - species[21] = +3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + - 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + - 4.53679100e+04 * invT; - // species 22: CH2(S) - species[22] = +3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + - 4.98936800e+04 * invT; - // species 30: CH2CO - species[30] = +2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - - 7.63263700e+03 * invT; - // species 31: HCCO - species[31] = +5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + - 1.96589200e+04 * invT; - // species 47: C3H3 - species[47] = +4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + - 3.98888300e+04 * invT; - // species 48: C3H2 - species[48] = +3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + - 6.35042100e+04 * invT; - // species 142: N2 - species[142] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - - 1.02090000e+03 * invT; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = -7.66120313e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + + 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + + 5.46489338e+03 * invT; + // species 26: C2H3 + species[26] = +2.53297240e-01 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + + 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + + 3.50734773e+04 * invT; + // species 85: AC5H9O-C + species[85] = -2.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + + 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + + 1.31695143e+02 * invT; + // species 99: ACC6H10 + species[99] = -1.76252396e+00 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + + 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + + 2.72970447e+03 * invT; + // species 123: BC8H16OOH-A + species[123] = -4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - + 1.86411004e+04 * invT; + // species 124: BC8H16OOH-D + species[124] = -4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - + 1.86411004e+04 * invT; + // species 139: IC8KETDB + species[139] = -3.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + + 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - + 5.36421698e+04 * invT; } else { - // species 1: H2 - species[1] = +2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - - 8.35034000e+02 * invT; - // species 2: O - species[2] = +2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + - 2.92308000e+04 * invT; - // species 3: O2 - species[3] = +3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - - 1.23393000e+03 * invT; - // species 5: H2O - species[5] = +2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - - 2.98992100e+04 * invT; - // species 6: HO2 - species[6] = +4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + - 1.11856713e+02 * invT; - // species 7: H2O2 - species[7] = +4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - - 1.80069600e+04 * invT; - // species 21: CH2 - species[21] = +3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + - 4.53413400e+04 * invT; - // species 22: CH2(S) - species[22] = +3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + - 4.98497500e+04 * invT; - // species 30: CH2CO - species[30] = +6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - - 8.58340200e+03 * invT; - // species 31: HCCO - species[31] = +6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + - 1.90151300e+04 * invT; - // species 47: C3H3 - species[47] = +8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + - 3.84742000e+04 * invT; - // species 48: C3H2 - species[48] = +7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + - 6.25972200e+04 * invT; - // species 142: N2 - species[142] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - - 9.22797700e+02 * invT; + // species 25: C2H4 + species[25] = +4.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + + 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + + 3.60389679e+03 * invT; + // species 26: C2H3 + species[26] = +4.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + + 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + + 3.37234748e+04 * invT; + // species 85: AC5H9O-C + species[85] = +1.75587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + + 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - + 6.48338717e+03 * invT; + // species 99: ACC6H10 + species[99] = +1.61179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + + 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - + 3.26888037e+03 * invT; + // species 123: BC8H16OOH-A + species[123] = +3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - + 3.05966248e+04 * invT; + // species 124: BC8H16OOH-D + species[124] = +3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - + 3.05966248e+04 * invT; + // species 139: IC8KETDB + species[139] = +3.37542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + + 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - + 6.61213882e+04 * invT; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + - 3.45264448e+03 * invT; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = -3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - + 1.57203117e+04 * invT; + // species 105: TC4H9CHO + species[105] = -2.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + + 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - + 3.14740629e+04 * invT; + // species 107: IC8H18 + species[107] = -5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - + 2.99446875e+04 * invT; + // species 108: AC8H17 + species[108] = -4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - + 5.33514196e+03 * invT; + // species 111: DC8H17 + species[111] = -4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - + 5.73775897e+03 * invT; } else { - // species 4: OH - species[4] = +2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + - 3.69949720e+03 * invT; + // species 72: IC3H5CHO + species[72] = +1.26203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + + 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - + 2.00025274e+04 * invT; + // species 105: TC4H9CHO + species[105] = +1.74056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + + 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - + 3.84092887e+04 * invT; + // species 107: IC8H18 + species[107] = +2.61373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + + 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - + 4.07958177e+04 * invT; + // species 108: AC8H17 + species[108] = +2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - + 1.57229692e+04 * invT; + // species 111: DC8H17 + species[111] = +2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - + 1.61255862e+04 * invT; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +3.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - - 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - - 1.42869054e+04 * invT; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + species[42] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.94941423e+04 * invT; + // species 63: TC4H9O + species[63] = -1.53208407e+00 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + + 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - + 1.34963439e+04 * invT; + // species 73: IC3H5CO + species[73] = +8.50970690e-01 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + + 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + + 1.70381441e+02 * invT; + // species 75: IC3H6CO + species[75] = +1.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + + 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - + 1.63939712e+04 * invT; + // species 106: TC4H9CO + species[106] = -1.97783336e+00 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + + 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - + 1.29463546e+04 * invT; + // species 113: JC8H16 + species[113] = -4.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + + 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - + 1.65448250e+04 * invT; } else { - // species 8: CO - species[8] = +3.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + - 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - - 1.42718539e+04 * invT; + // species 42: C3H5-A + species[42] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.64683289e+04 * invT; + // species 63: TC4H9O + species[63] = +1.40819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + + 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - + 1.88111456e+04 * invT; + // species 73: IC3H5CO + species[73] = +1.20667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + + 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - + 3.36519344e+03 * invT; + // species 75: IC3H6CO + species[75] = +1.22548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + + 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - + 2.00529779e+04 * invT; + // species 106: TC4H9CO + species[106] = +1.69864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + + 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - + 1.94463168e+04 * invT; + // species 113: JC8H16 + species[113] = +2.50101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + + 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - + 2.65174535e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +2.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + - 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - - 4.84162830e+04 * invT; - // species 49: C3H5O - species[49] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = -2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + + 2.10506573e+04 * invT; + // species 101: ACC6H9-D + species[101] = -2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + + 2.10506573e+04 * invT; + // species 119: CC8H17O + species[119] = -4.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + + 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - + 2.54590182e+04 * invT; } else { - // species 9: CO2 - species[9] = +5.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + - 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - - 4.93178953e+04 * invT; - // species 49: C3H5O - species[49] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; + // species 100: ACC6H9-A + species[100] = +1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + + 1.49755134e+04 * invT; + // species 101: ACC6H9-D + species[101] = +1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + + 1.49755134e+04 * invT; + // species 119: CC8H17O + species[119] = +2.84459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + + 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - + 3.65164717e+04 * invT; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +3.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - - 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - - 1.41188397e+04 * invT; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = +2.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + + 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - + 2.83140190e+03 * invT; } else { - // species 10: CH2O - species[10] = +4.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + - 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - - 1.49287258e+04 * invT; + // species 15: CH2OH + species[15] = +4.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + + 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - + 3.61475540e+03 * invT; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +3.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - - 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + - 4.03859901e+03 * invT; - // species 14: OCHO - species[14] = +1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - - 2.02253647e+04 * invT; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + species[45] = +2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + + 2.14840800e+04 * invT; + // species 46: C3H4-A + species[46] = +1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; + // species 54: CH3CHCO + species[54] = +4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - + 1.15276540e+04 * invT; } else { - // species 11: HCO - species[11] = +3.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + - 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + - 3.97409684e+03 * invT; - // species 14: OCHO - species[14] = +6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - - 2.17698466e+04 * invT; + // species 45: C3H4-P + species[45] = +8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + + 1.86027700e+04 * invT; + // species 46: C3H4-A + species[46] = +8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; + // species 54: CH3CHCO + species[54] = +9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - + 1.42482738e+04 * invT; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 12: HO2CHO - species[12] = +2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + - 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - - 3.54828006e+04 * invT; - // species 79: BC5H11 - species[79] = +2.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - - 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + - 1.20929341e+03 * invT; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -1.05918728e+01 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + + 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - + 4.05657072e+04 * invT; } else { - // species 12: HO2CHO - species[12] = +9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + - 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - - 3.80502496e+04 * invT; - // species 79: BC5H11 - species[79] = +1.38978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + - 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - - 3.85892889e+03 * invT; + // species 129: IC8ETERAC + species[129] = +2.64247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + + 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - + 5.27913842e+04 * invT; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - - 1.73599383e+04 * invT; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; } else { - // species 13: O2CHO - species[13] = +7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - - 1.87027618e+04 * invT; + // species 38: C2H3CO + species[38] = +8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +3.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + - 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - - 2.83140190e+03 * invT; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - + 2.88197649e+04 * invT; + // species 130: IC8ETERBD + species[130] = -8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - + 2.88197649e+04 * invT; } else { - // species 15: CH2OH - species[15] = +5.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + - 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - - 3.61475540e+03 * invT; + // species 128: IC8ETERAB + species[128] = +2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - + 4.05912134e+04 * invT; + // species 130: IC8ETERBD + species[130] = +2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - + 4.05912134e+04 * invT; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +2.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - - 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + - 9.45939708e+02 * invT; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +1.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + + 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + + 2.59578589e+04 * invT; + // species 50: C3H6OOH2-1 + species[50] = +1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; } else { - // species 16: CH3O - species[16] = +4.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + - 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - - 2.99208881e+02 * invT; + // species 27: C2H2 + species[27] = +3.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + + 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + + 2.52697118e+04 * invT; + // species 50: C3H6OOH2-1 + species[50] = +1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +2.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + - 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - - 1.74033753e+04 * invT; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = +2.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - + 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - + 1.42869054e+04 * invT; } else { - // species 17: CH3O2H - species[17] = +8.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + - 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - - 1.98512174e+04 * invT; + // species 8: CO + species[8] = +2.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + + 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - + 1.42718539e+04 * invT; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +3.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - - 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - - 4.55625796e+02 * invT; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +2.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - + 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + + 1.81088321e+03 * invT; } else { - // species 18: CH3O2 - species[18] = +6.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + - 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - - 1.83436055e+03 * invT; + // species 102: NEOC5H11 + species[102] = +1.93101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + + 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - + 6.45138607e+03 * invT; } // species with midpoint at T=1462 kelvin if (T < 1462) { // species 19: CH4 - species[19] = +3.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - + species[19] = +2.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - 1.01424099e+04 * invT; // species 86: CC5H9O-B - species[86] = +3.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - + species[86] = +2.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - 1.82629880e+03 * invT; } else { // species 19: CH4 - species[19] = +4.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + + species[19] = +3.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - 1.13835704e+04 * invT; // species 86: CC5H9O-B - species[86] = +2.16481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + + species[86] = +2.06481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - 9.81113059e+03 * invT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 20: CH3 - species[20] = +3.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - - 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + - 1.63164018e+04 * invT; - // species 67: TC3H6CHO - species[67] = +1.87052762e+00 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + - 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - - 8.97730744e+03 * invT; - // species 88: BC6H12 - species[88] = +6.61236759e-03 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + - 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - - 1.08021940e+04 * invT; - // species 90: C5H10-2 - species[90] = -5.41560551e-01 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + - 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - - 5.98606169e+03 * invT; - // species 91: IC4H7-I1 - species[91] = +1.87632434e+00 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + - 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + - 2.58712914e+04 * invT; - // species 96: YC7H13-Y2 - species[96] = -3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + - 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + - 1.21727364e+03 * invT; - // species 122: AC8H16OOH-C - species[122] = +1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - - 1.91404617e+04 * invT; - // species 126: DC8H16OOH-C - species[126] = +1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - - 1.87378447e+04 * invT; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = +2.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - + 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - + 1.41188397e+04 * invT; } else { - // species 20: CH3 - species[20] = +3.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + - 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + - 1.61238027e+04 * invT; - // species 67: TC3H6CHO - species[67] = +1.31013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + - 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - - 1.30638647e+04 * invT; - // species 88: BC6H12 - species[88] = +1.73194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + - 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - - 1.72536853e+04 * invT; - // species 90: C5H10-2 - species[90] = +1.41109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + - 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - - 1.14336507e+04 * invT; - // species 91: IC4H7-I1 - species[91] = +1.10957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + - 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + - 2.24175827e+04 * invT; - // species 96: YC7H13-Y2 - species[96] = +1.96153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + - 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - - 6.29650914e+03 * invT; - // species 122: AC8H16OOH-C - species[122] = +3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - - 2.98447203e+04 * invT; - // species 126: DC8H16OOH-C - species[126] = +3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - - 2.94421033e+04 * invT; + // species 10: CH2O + species[10] = +3.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + + 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - + 1.49287258e+04 * invT; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = -2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + + 1.52459425e+04 * invT; + } else { + // species 34: C2H3O1-2 + species[34] = +5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + + 1.26442200e+04 * invT; + } + + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +1.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - + 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + + 9.45939708e+02 * invT; + } else { + // species 16: CH3O + species[16] = +3.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + + 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - + 2.99208881e+02 * invT; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +2.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - + 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + + 4.03859901e+03 * invT; + // species 14: OCHO + species[14] = +3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - + 2.02253647e+04 * invT; + } else { + // species 11: HCO + species[11] = +2.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + + 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + + 3.97409684e+03 * invT; + // species 14: OCHO + species[14] = +5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - + 2.17698466e+04 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = +4.78623203e-02 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + - 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - - 1.10923014e+04 * invT; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + + 3.45264448e+03 * invT; } else { - // species 23: C2H6 - species[23] = +6.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + - 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - - 1.35751226e+04 * invT; + // species 4: OH + species[4] = +1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + + 3.69949720e+03 * invT; } +} - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.32730217e+00 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - - 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + - 1.34284028e+04 * invT; - // species 33: C2H5O2 - species[33] = +2.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + - 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - - 4.58588992e+03 * invT; - // species 61: IC4H9O2 - species[61] = +1.21434293e+00 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + - 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - - 1.18482450e+04 * invT; - // species 69: IC4KETII - species[69] = +1.15501614e+00 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + - 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - - 3.82747956e+04 * invT; +// compute the h/(RT) at the given temperature (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEnthalpy(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; + const amrex::Real invT = 1.0 / T; + + // species with no change across T + // species 0: H + species[0] = +2.50000000e+00 + 2.54716300e+04 * invT; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - + 1.01252100e+03 * invT; + // species 2: O + species[2] = +2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + + 2.91476400e+04 * invT; + // species 3: O2 + species[3] = +3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - + 1.00524900e+03 * invT; + // species 5: H2O + species[5] = +3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - + 3.02081100e+04 * invT; + // species 6: HO2 + species[6] = +4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + + 2.94808040e+02 * invT; + // species 7: H2O2 + species[7] = +3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - + 1.76631500e+04 * invT; + // species 21: CH2 + species[21] = +3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + + 4.53679100e+04 * invT; + // species 22: CH2(S) + species[22] = +3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + + 4.98936800e+04 * invT; + // species 30: CH2CO + species[30] = +2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - + 7.63263700e+03 * invT; + // species 31: HCCO + species[31] = +5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + + 1.96589200e+04 * invT; + // species 47: C3H3 + species[47] = +4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + + 3.98888300e+04 * invT; + // species 48: C3H2 + species[48] = +3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + + 6.35042100e+04 * invT; + // species 142: N2 + species[142] = +3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - + 1.02090000e+03 * invT; } else { - // species 24: C2H5 - species[24] = +5.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + - 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + - 1.15065499e+04 * invT; - // species 33: C2H5O2 - species[33] = +8.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + - 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - - 6.78748703e+03 * invT; - // species 61: IC4H9O2 - species[61] = +1.59741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + - 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - - 1.72329304e+04 * invT; - // species 69: IC4KETII - species[69] = +1.95143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + - 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - - 4.46884836e+04 * invT; + // species 1: H2 + species[1] = +2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - + 8.35034000e+02 * invT; + // species 2: O + species[2] = +2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + + 2.92308000e+04 * invT; + // species 3: O2 + species[3] = +3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - + 1.23393000e+03 * invT; + // species 5: H2O + species[5] = +2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - + 2.98992100e+04 * invT; + // species 6: HO2 + species[6] = +4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + + 1.11856713e+02 * invT; + // species 7: H2O2 + species[7] = +4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - + 1.80069600e+04 * invT; + // species 21: CH2 + species[21] = +3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + + 4.53413400e+04 * invT; + // species 22: CH2(S) + species[22] = +3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + + 4.98497500e+04 * invT; + // species 30: CH2CO + species[30] = +6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - + 8.58340200e+03 * invT; + // species 31: HCCO + species[31] = +6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + + 1.90151300e+04 * invT; + // species 47: C3H3 + species[47] = +8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + + 3.84742000e+04 * invT; + // species 48: C3H2 + species[48] = +7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + + 6.25972200e+04 * invT; + // species 142: N2 + species[142] = +2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - + 9.22797700e+02 * invT; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +2.33879687e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + - 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + - 5.46489338e+03 * invT; - // species 26: C2H3 - species[26] = +1.25329724e+00 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + - 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + - 3.50734773e+04 * invT; - // species 85: AC5H9O-C - species[85] = -1.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + - 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + - 1.31695143e+02 * invT; - // species 99: ACC6H10 - species[99] = -7.62523956e-01 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + - 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + - 2.72970447e+03 * invT; - // species 123: BC8H16OOH-A - species[123] = -3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - - 1.86411004e+04 * invT; - // species 124: BC8H16OOH-D - species[124] = -3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - - 1.86411004e+04 * invT; - // species 139: IC8KETDB - species[139] = -2.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + - 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - - 5.36421698e+04 * invT; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -2.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + + 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - + 3.51122739e+03 * invT; } else { - // species 25: C2H4 - species[25] = +5.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + - 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + - 3.60389679e+03 * invT; - // species 26: C2H3 - species[26] = +5.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + - 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + - 3.37234748e+04 * invT; - // species 85: AC5H9O-C - species[85] = +1.85587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + - 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - - 6.48338717e+03 * invT; - // species 99: ACC6H10 - species[99] = +1.71179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + - 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - - 3.26888037e+03 * invT; - // species 123: BC8H16OOH-A - species[123] = +3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - - 3.05966248e+04 * invT; - // species 124: BC8H16OOH-D - species[124] = +3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - - 3.05966248e+04 * invT; - // species 139: IC8KETDB - species[139] = +3.47542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + - 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - - 6.61213882e+04 * invT; + // species 87: CH3CHCHO + species[87] = +8.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + + 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - + 8.34456062e+03 * invT; + } + + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = +8.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - + 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - + 6.58577307e+03 * invT; + } else { + // species 39: C2H5CO + species[39] = +1.00147418e+01 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + + 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - + 1.00430305e+04 * invT; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +2.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + - 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + - 2.59578589e+04 * invT; - // species 50: C3H6OOH2-1 - species[50] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - - 1.89377918e+03 * invT; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = +3.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - + 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - + 4.55625796e+02 * invT; } else { - // species 27: C2H2 - species[27] = +4.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + - 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + - 2.52697118e+04 * invT; - // species 50: C3H6OOH2-1 - species[50] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - - 5.67381620e+03 * invT; + // species 18: CH3O2 + species[18] = +6.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + + 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - + 1.83436055e+03 * invT; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +1.77060035e+00 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + - 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - - 2.18078850e+04 * invT; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = +2.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + + 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - + 1.74033753e+04 * invT; } else { - // species 28: CH3CHO - species[28] = +6.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + - 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - - 2.39807279e+04 * invT; + // species 17: CH3O2H + species[17] = +8.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + + 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - + 1.98512174e+04 * invT; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = +3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - + 1.73599383e+04 * invT; + } else { + // species 13: O2CHO + species[13] = +7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - + 1.87027618e+04 * invT; } // species with midpoint at T=1371 kelvin @@ -8528,142 +8181,106 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.30657975e+04 * invT; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O - species[32] = +2.87429022e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + - 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - - 3.35717377e+03 * invT; - // species 37: C2H3CHO - species[37] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - - 1.16521584e+04 * invT; - // species 59: IC4H7 - species[59] = -7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + - 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + - 1.43654373e+04 * invT; - // species 82: CC5H10 - species[82] = -1.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + - 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - - 5.34864282e+03 * invT; - // species 89: CC6H12 - species[89] = -1.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + - 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - - 9.79395525e+03 * invT; - // species 104: NEOC5H10OOH - species[104] = -6.05220938e-01 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + - 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - - 8.28955104e+03 * invT; - // species 109: BC8H17 - species[109] = -3.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + - 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - - 6.62829069e+03 * invT; - // species 114: AC8H17O2 - species[114] = -1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - - 2.37742056e+04 * invT; - // species 117: DC8H17O2 - species[117] = -1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - - 2.37742056e+04 * invT; - // species 131: AC8H16OOH-BO2 - species[131] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 132: BC8H16OOH-AO2 - species[132] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 133: BC8H16OOH-DO2 - species[133] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 135: DC8H16OOH-BO2 - species[135] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - - 3.67109267e+04 * invT; - // species 137: IC8KETBA - species[137] = -3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - - 5.32214668e+04 * invT; - // species 138: IC8KETBD - species[138] = -3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - - 5.32214668e+04 * invT; + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +3.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - + 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + + 4.04780980e+03 * invT; + // species 78: CH2CCH2OH + species[78] = +2.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + + 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + + 1.17935615e+04 * invT; } else { - // species 32: C2H5O - species[32] = +8.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + - 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - - 6.22948597e+03 * invT; - // species 37: C2H3CHO - species[37] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - - 1.49630281e+04 * invT; - // species 59: IC4H7 - species[59] = +1.16382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + - 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + - 1.03408230e+04 * invT; - // species 82: CC5H10 - species[82] = +1.46491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + - 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - - 1.11652332e+04 * invT; - // species 89: CC6H12 - species[89] = +1.72953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + - 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - - 1.65683634e+04 * invT; - // species 104: NEOC5H10OOH - species[104] = +2.25938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + - 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - - 1.60940953e+04 * invT; - // species 109: BC8H17 - species[109] = +2.64569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + - 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - - 1.70392791e+04 * invT; - // species 114: AC8H17O2 - species[114] = +3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - - 3.48032462e+04 * invT; - // species 117: DC8H17O2 - species[117] = +3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - - 3.48032462e+04 * invT; - // species 131: AC8H16OOH-BO2 - species[131] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 132: BC8H16OOH-AO2 - species[132] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 133: BC8H16OOH-DO2 - species[133] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 135: DC8H16OOH-BO2 - species[135] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - - 4.93845688e+04 * invT; - // species 137: IC8KETBA - species[137] = +3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - - 6.57501190e+04 * invT; - // species 138: IC8KETBD - species[138] = +3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - - 6.57501190e+04 * invT; + // species 57: TC4H9 + species[57] = +1.05855083e+01 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + + 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + + 3.18311189e+02 * invT; + // species 78: CH2CCH2OH + species[78] = +9.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + + 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + + 9.13212884e+03 * invT; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + species[40] = +1.63417589e+00 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - + 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + + 9.20752889e+03 * invT; + } else { + // species 40: IC3H7 + species[40] = +8.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + + 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + + 6.18073367e+03 * invT; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = +1.77060035e+00 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + + 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - + 2.18078850e+04 * invT; + } else { + // species 28: CH3CHO + species[28] = +6.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + + 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - + 2.39807279e+04 * invT; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO + species[12] = +2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - + 3.54828006e+04 * invT; + // species 79: BC5H11 + species[79] = +2.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - + 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + + 1.20929341e+03 * invT; + } else { + // species 12: HO2CHO + species[12] = +9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - + 3.80502496e+04 * invT; + // species 79: BC5H11 + species[79] = +1.38978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + + 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - + 3.85892889e+03 * invT; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = +2.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + + 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - + 4.84162830e+04 * invT; + // species 49: C3H5O + species[49] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; + } else { + // species 9: CO2 + species[9] = +5.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + + 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - + 4.93178953e+04 * invT; + // species 49: C3H5O + species[49] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = -1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + - 1.52459425e+04 * invT; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = +8.49159986e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + + 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + + 6.38832956e+03 * invT; } else { - // species 34: C2H3O1-2 - species[34] = +6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + - 1.26442200e+04 * invT; + // species 55: SC4H9 + species[55] = +1.16934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + + 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + + 1.96382429e+03 * invT; } // species with midpoint at T=1382 kelvin @@ -8687,255 +8304,59 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.73982108e+04 * invT; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +1.22337251e+00 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + - 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - - 6.59419324e+03 * invT; - // species 41: C3H6 - species[41] = +3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + - 1.17760132e+03 * invT; - // species 52: IC3H7O2 - species[52] = +1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + - 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - - 1.02587980e+04 * invT; - // species 58: IC4H8 - species[58] = +9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + - 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - - 3.95452013e+03 * invT; - // species 60: TC4H9O2 - species[60] = +1.08742583e+00 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + - 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - - 1.49456640e+04 * invT; - // species 62: IC4H8O2H-I - species[62] = +9.94784793e-01 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + - 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - - 4.08029057e+03 * invT; - } else { - // species 36: CH3COCH2 - species[36] = +1.08892477e+01 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + - 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - - 1.00741464e+04 * invT; - // species 41: C3H6 - species[41] = +8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - - 1.76749303e+03 * invT; - // species 52: IC3H7O2 - species[52] = +1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + - 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - - 1.44109855e+04 * invT; - // species 58: IC4H8 - species[58] = +1.12258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + - 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - - 7.90617899e+03 * invT; - // species 60: TC4H9O2 - species[60] = +1.67061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + - 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - - 2.04046924e+04 * invT; - // species 62: IC4H8O2H-I - species[62] = +1.80246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + - 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - - 1.00858977e+04 * invT; - } - - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + - 4.25770215e+03 * invT; - } else { - // species 38: C2H3CO - species[38] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + - 1.92969514e+03 * invT; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = +8.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - - 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - - 6.58577307e+03 * invT; - } else { - // species 39: C2H5CO - species[39] = +1.00147418e+01 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + - 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - - 1.00430305e+04 * invT; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +1.63417589e+00 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - - 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + - 9.20752889e+03 * invT; - } else { - // species 40: IC3H7 - species[40] = +8.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + - 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + - 6.18073367e+03 * invT; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - species[42] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.94941423e+04 * invT; - // species 63: TC4H9O - species[63] = -5.32084074e-01 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + - 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - - 1.34963439e+04 * invT; - // species 73: IC3H5CO - species[73] = +1.85097069e+00 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + - 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + - 1.70381441e+02 * invT; - // species 75: IC3H6CO - species[75] = +2.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + - 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - - 1.63939712e+04 * invT; - // species 106: TC4H9CO - species[106] = -9.77833363e-01 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + - 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - - 1.29463546e+04 * invT; - // species 113: JC8H16 - species[113] = -3.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + - 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - - 1.65448250e+04 * invT; - } else { - // species 42: C3H5-A - species[42] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.64683289e+04 * invT; - // species 63: TC4H9O - species[63] = +1.50819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + - 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - - 1.88111456e+04 * invT; - // species 73: IC3H5CO - species[73] = +1.30667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + - 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - - 3.36519344e+03 * invT; - // species 75: IC3H6CO - species[75] = +1.32548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + - 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - - 2.00529779e+04 * invT; - // species 106: TC4H9CO - species[106] = +1.79864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + - 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - - 1.94463168e+04 * invT; - // species 113: JC8H16 - species[113] = +2.60101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + - 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - - 2.65174535e+04 * invT; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + - 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + - 3.07981100e+04 * invT; - // species 64: TC4H9O2H - species[64] = +1.14505932e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + - 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - - 3.17928725e+04 * invT; - // species 71: IC4H6OH - species[71] = +8.63371227e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + - 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - - 3.14948305e+03 * invT; - // species 84: CC5H9-B - species[84] = -1.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + - 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + - 1.04932842e+04 * invT; - // species 98: YC7H15O2 - species[98] = -1.76194227e-01 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + - 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - - 2.46466146e+04 * invT; - // species 110: CC8H17 - species[110] = -9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + - 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - - 8.81147302e+03 * invT; - // species 121: AC8H16OOH-B - species[121] = -2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - - 1.76383455e+04 * invT; - // species 127: DC8H16OOH-B - species[127] = -2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - - 1.72357285e+04 * invT; - // species 140: IC3H7COC3H6-T - species[140] = -6.60479235e-01 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + - 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - - 2.21318078e+04 * invT; - } else { - // species 43: C3H5-S - species[43] = +7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + - 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + - 2.83484913e+04 * invT; - // species 64: TC4H9O2H - species[64] = +1.91617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + - 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - - 3.83201687e+04 * invT; - // species 71: IC4H6OH - species[71] = +1.40310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + - 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - - 7.69378228e+03 * invT; - // species 84: CC5H9-B - species[84] = +1.37488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + - 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + - 4.95421077e+03 * invT; - // species 98: YC7H15O2 - species[98] = +2.63777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + - 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - - 3.39133584e+04 * invT; - // species 110: CC8H17 - species[110] = +2.51497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + - 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - - 1.82761790e+04 * invT; - // species 121: AC8H16OOH-B - species[121] = +3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - - 2.95119890e+04 * invT; - // species 127: DC8H16OOH-B - species[127] = +3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - - 2.91093720e+04 * invT; - // species 140: IC3H7COC3H6-T - species[140] = +2.30231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + - 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - - 3.05668554e+04 * invT; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = +4.78623203e-02 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + + 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - + 1.10923014e+04 * invT; + } else { + // species 23: C2H6 + species[23] = +6.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + + 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - + 1.35751226e+04 * invT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - species[45] = +3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + - 2.14840800e+04 * invT; - // species 46: C3H4-A - species[46] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + - 2.25124300e+04 * invT; - // species 54: CH3CHCO - species[54] = +1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - - 1.15276540e+04 * invT; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = +1.69099899e+00 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + + 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - + 2.14512334e+04 * invT; + // species 92: YC7H15 + species[92] = +1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - + 5.78512513e+03 * invT; } else { - // species 45: C3H4-P - species[45] = +9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + - 1.86027700e+04 * invT; - // species 46: C3H4-A - species[46] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + - 1.95497200e+04 * invT; - // species 54: CH3CHCO - species[54] = +1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - - 1.42482738e+04 * invT; + // species 70: IC4H7OH + species[70] = +1.35043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + + 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - + 2.58255688e+04 * invT; + // species 92: YC7H15 + species[92] = +2.04581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + + 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - + 1.34978774e+04 * invT; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = +2.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + + 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - + 2.24787495e+04 * invT; + // species 81: BC5H10 + species[81] = +1.20274147e+00 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + + 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - + 8.15212335e+03 * invT; + } else { + // species 68: IC4H8OOH-IO2 + species[68] = +2.18969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + + 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - + 2.92664889e+04 * invT; + // species 81: BC5H10 + species[81] = +1.39945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + + 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - + 1.31576943e+04 * invT; } // species with midpoint at T=1386 kelvin @@ -8975,239 +8396,277 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.85447191e+04 * invT; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +8.49159986e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + - 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + - 6.38832956e+03 * invT; - } else { - // species 55: SC4H9 - species[55] = +1.16934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + - 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + - 1.96382429e+03 * invT; - } - - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +3.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - - 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + - 4.04780980e+03 * invT; - // species 78: CH2CCH2OH - species[78] = +2.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + - 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + - 1.17935615e+04 * invT; - } else { - // species 57: TC4H9 - species[57] = +1.05855083e+01 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + - 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + - 3.18311189e+02 * invT; - // species 78: CH2CCH2OH - species[78] = +9.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + - 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + - 9.13212884e+03 * invT; - } - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = -2.73021382e-01 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + - 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - - 2.76054737e+04 * invT; - // species 80: AC5H10 - species[80] = -2.76630603e-01 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + - 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - - 6.39547297e+03 * invT; - // species 83: AC5H9-C - species[83] = -5.80051463e-01 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + - 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + - 1.06267222e+04 * invT; - // species 97: YC7H13O-Y2 - species[97] = -7.27101657e-01 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + - 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - - 1.03333355e+04 * invT; - } else { - // species 66: IC3H7CHO - species[66] = +1.37501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + - 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - - 3.26936771e+04 * invT; - // species 80: AC5H10 - species[80] = +1.45614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + - 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - - 1.18004520e+04 * invT; - // species 83: AC5H9-C - species[83] = +1.41589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + - 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + - 5.29567020e+03 * invT; - // species 97: YC7H13O-Y2 - species[97] = +2.44895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + - 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - - 1.87690928e+04 * invT; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +2.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + - 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - - 2.24787495e+04 * invT; - // species 81: BC5H10 - species[81] = +1.20274147e+00 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + - 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - - 8.15212335e+03 * invT; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +1.32730217e+00 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - + 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + + 1.34284028e+04 * invT; + // species 33: C2H5O2 + species[33] = +2.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + + 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - + 4.58588992e+03 * invT; + // species 61: IC4H9O2 + species[61] = +1.21434293e+00 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + + 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - + 1.18482450e+04 * invT; + // species 69: IC4KETII + species[69] = +1.15501614e+00 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + + 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - + 3.82747956e+04 * invT; } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.18969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + - 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - - 2.92664889e+04 * invT; - // species 81: BC5H10 - species[81] = +1.39945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + - 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - - 1.31576943e+04 * invT; + // species 24: C2H5 + species[24] = +5.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + + 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + + 1.15065499e+04 * invT; + // species 33: C2H5O2 + species[33] = +8.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + + 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - + 6.78748703e+03 * invT; + // species 61: IC4H9O2 + species[61] = +1.59741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + + 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - + 1.72329304e+04 * invT; + // species 69: IC4KETII + species[69] = +1.95143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + + 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - + 4.46884836e+04 * invT; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +1.69099899e+00 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + - 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - - 2.14512334e+04 * invT; - // species 92: YC7H15 - species[92] = +1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + - 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - - 5.78512513e+03 * invT; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = +1.22337251e+00 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + + 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - + 6.59419324e+03 * invT; + // species 41: C3H6 + species[41] = +3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + + 1.17760132e+03 * invT; + // species 52: IC3H7O2 + species[52] = +1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - + 1.02587980e+04 * invT; + // species 58: IC4H8 + species[58] = +9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - + 3.95452013e+03 * invT; + // species 60: TC4H9O2 + species[60] = +1.08742583e+00 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + + 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - + 1.49456640e+04 * invT; + // species 62: IC4H8O2H-I + species[62] = +9.94784793e-01 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + + 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - + 4.08029057e+03 * invT; } else { - // species 70: IC4H7OH - species[70] = +1.35043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + - 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - - 2.58255688e+04 * invT; - // species 92: YC7H15 - species[92] = +2.04581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + - 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - - 1.34978774e+04 * invT; + // species 36: CH3COCH2 + species[36] = +1.08892477e+01 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + + 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - + 1.00741464e+04 * invT; + // species 41: C3H6 + species[41] = +8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - + 1.76749303e+03 * invT; + // species 52: IC3H7O2 + species[52] = +1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - + 1.44109855e+04 * invT; + // species 58: IC4H8 + species[58] = +1.12258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + + 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - + 7.90617899e+03 * invT; + // species 60: TC4H9O2 + species[60] = +1.67061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + + 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - + 2.04046924e+04 * invT; + // species 62: IC4H8O2H-I + species[62] = +1.80246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + + 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - + 1.00858977e+04 * invT; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = +6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + - 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - - 1.57203117e+04 * invT; - // species 105: TC4H9CHO - species[105] = -1.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + - 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - - 3.14740629e+04 * invT; - // species 107: IC8H18 - species[107] = -4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + - 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - - 2.99446875e+04 * invT; - // species 108: AC8H17 - species[108] = -3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - - 5.33514196e+03 * invT; - // species 111: DC8H17 - species[111] = -3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - - 5.73775897e+03 * invT; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 + species[20] = +3.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - + 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + + 1.63164018e+04 * invT; + // species 67: TC3H6CHO + species[67] = +1.87052762e+00 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + + 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - + 8.97730744e+03 * invT; + // species 88: BC6H12 + species[88] = +6.61236759e-03 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + + 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - + 1.08021940e+04 * invT; + // species 90: C5H10-2 + species[90] = -5.41560551e-01 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + + 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - + 5.98606169e+03 * invT; + // species 91: IC4H7-I1 + species[91] = +1.87632434e+00 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + + 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + + 2.58712914e+04 * invT; + // species 96: YC7H13-Y2 + species[96] = -3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + + 1.21727364e+03 * invT; + // species 122: AC8H16OOH-C + species[122] = +1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - + 1.91404617e+04 * invT; + // species 126: DC8H16OOH-C + species[126] = +1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - + 1.87378447e+04 * invT; } else { - // species 72: IC3H5CHO - species[72] = +1.36203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + - 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - - 2.00025274e+04 * invT; - // species 105: TC4H9CHO - species[105] = +1.84056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + - 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - - 3.84092887e+04 * invT; - // species 107: IC8H18 - species[107] = +2.71373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + - 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - - 4.07958177e+04 * invT; - // species 108: AC8H17 - species[108] = +2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - - 1.57229692e+04 * invT; - // species 111: DC8H17 - species[111] = +2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - - 1.61255862e+04 * invT; + // species 20: CH3 + species[20] = +3.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + + 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + + 1.61238027e+04 * invT; + // species 67: TC3H6CHO + species[67] = +1.31013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + + 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - + 1.30638647e+04 * invT; + // species 88: BC6H12 + species[88] = +1.73194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + + 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - + 1.72536853e+04 * invT; + // species 90: C5H10-2 + species[90] = +1.41109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + + 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - + 1.14336507e+04 * invT; + // species 91: IC4H7-I1 + species[91] = +1.10957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + + 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + + 2.24175827e+04 * invT; + // species 96: YC7H13-Y2 + species[96] = +1.96153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + + 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - + 6.29650914e+03 * invT; + // species 122: AC8H16OOH-C + species[122] = +3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - + 2.98447203e+04 * invT; + // species 126: DC8H16OOH-C + species[126] = +3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - + 2.94421033e+04 * invT; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = +3.70830259e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + - 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - - 2.18391262e+04 * invT; - // species 112: IC8H16 - species[112] = -2.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + - 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - - 1.64002496e+04 * invT; - // species 115: BC8H17O2 - species[115] = -3.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + - 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - - 2.64014308e+04 * invT; - // species 116: CC8H17O2 - species[116] = -1.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + - 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - - 2.68892049e+04 * invT; - // species 118: CC8H17O2H - species[118] = -2.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + - 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - - 4.37253252e+04 * invT; - // species 120: AC8H16OOH-A - species[120] = -1.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + - 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - - 1.64331259e+04 * invT; - // species 125: CC8H16OOH-A - species[125] = -2.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + - 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - - 1.91154529e+04 * invT; - // species 136: IC8KETAB - species[136] = -2.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + - 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - - 5.33254847e+04 * invT; - // species 141: TC4H9COC2H4S - species[141] = -2.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + - 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - - 2.09863386e+04 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + + 3.07981100e+04 * invT; + // species 64: TC4H9O2H + species[64] = +1.14505932e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + + 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - + 3.17928725e+04 * invT; + // species 71: IC4H6OH + species[71] = +8.63371227e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + + 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - + 3.14948305e+03 * invT; + // species 84: CC5H9-B + species[84] = -1.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + + 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + + 1.04932842e+04 * invT; + // species 98: YC7H15O2 + species[98] = -1.76194227e-01 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + + 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - + 2.46466146e+04 * invT; + // species 110: CC8H17 + species[110] = -9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - + 8.81147302e+03 * invT; + // species 121: AC8H16OOH-B + species[121] = -2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - + 1.76383455e+04 * invT; + // species 127: DC8H16OOH-B + species[127] = -2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - + 1.72357285e+04 * invT; + // species 140: IC3H7COC3H6-T + species[140] = -6.60479235e-01 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + + 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - + 2.21318078e+04 * invT; } else { - // species 74: TC3H6OCHO - species[74] = +1.70371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + - 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - - 2.75871941e+04 * invT; - // species 112: IC8H16 - species[112] = +2.56756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + - 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - - 2.62458324e+04 * invT; - // species 115: BC8H17O2 - species[115] = +3.09351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + - 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - - 3.77457753e+04 * invT; - // species 116: CC8H17O2 - species[116] = +3.09721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + - 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - - 3.79648855e+04 * invT; - // species 118: CC8H17O2H - species[118] = +3.34492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + - 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - - 5.58859437e+04 * invT; - // species 120: AC8H16OOH-A - species[120] = +3.22733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + - 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - - 2.80443391e+04 * invT; - // species 125: CC8H16OOH-A - species[125] = +3.30252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + - 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - - 3.08189254e+04 * invT; - // species 136: IC8KETAB - species[136] = +3.47134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + - 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - - 6.57745821e+04 * invT; - // species 141: TC4H9COC2H4S - species[141] = +2.44311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + - 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - - 3.02612030e+04 * invT; + // species 43: C3H5-S + species[43] = +7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + + 2.83484913e+04 * invT; + // species 64: TC4H9O2H + species[64] = +1.91617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + + 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - + 3.83201687e+04 * invT; + // species 71: IC4H6OH + species[71] = +1.40310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + + 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - + 7.69378228e+03 * invT; + // species 84: CC5H9-B + species[84] = +1.37488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + + 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + + 4.95421077e+03 * invT; + // species 98: YC7H15O2 + species[98] = +2.63777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + + 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - + 3.39133584e+04 * invT; + // species 110: CC8H17 + species[110] = +2.51497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + + 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - + 1.82761790e+04 * invT; + // species 121: AC8H16OOH-B + species[121] = +3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - + 2.95119890e+04 * invT; + // species 127: DC8H16OOH-B + species[127] = +3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - + 2.91093720e+04 * invT; + // species 140: IC3H7COC3H6-T + species[140] = +2.30231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + + 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - + 3.05668554e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + species[66] = -2.73021382e-01 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + + 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - + 2.76054737e+04 * invT; + // species 80: AC5H10 + species[80] = -2.76630603e-01 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + + 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - + 6.39547297e+03 * invT; + // species 83: AC5H9-C + species[83] = -5.80051463e-01 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + + 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + + 1.06267222e+04 * invT; + // species 97: YC7H13O-Y2 + species[97] = -7.27101657e-01 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + + 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - + 1.03333355e+04 * invT; + } else { + // species 66: IC3H7CHO + species[66] = +1.37501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + + 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - + 3.26936771e+04 * invT; + // species 80: AC5H10 + species[80] = +1.45614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + + 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - + 1.18004520e+04 * invT; + // species 83: AC5H9-C + species[83] = +1.41589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + + 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + + 5.29567020e+03 * invT; + // species 97: YC7H13O-Y2 + species[97] = +2.44895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + + 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - + 1.87690928e+04 * invT; } // species with midpoint at T=1392 kelvin @@ -9263,879 +8722,854 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.99876829e+04 * invT; } - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -2.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + - 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - - 3.51122739e+03 * invT; - } else { - // species 87: CH3CHCHO - species[87] = +8.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + - 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - - 8.34456062e+03 * invT; - } - - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = -1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + - 2.10506573e+04 * invT; - // species 101: ACC6H9-D - species[101] = -1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + - 2.10506573e+04 * invT; - // species 119: CC8H17O - species[119] = -3.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + - 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - - 2.54590182e+04 * invT; - } else { - // species 100: ACC6H9-A - species[100] = +1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + - 1.49755134e+04 * invT; - // species 101: ACC6H9-D - species[101] = +1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + - 1.49755134e+04 * invT; - // species 119: CC8H17O - species[119] = +2.94459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + - 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - - 3.65164717e+04 * invT; - } - - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +3.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - - 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + - 1.81088321e+03 * invT; - } else { - // species 102: NEOC5H11 - species[102] = +2.03101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + - 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - - 6.45138607e+03 * invT; - } - - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = -7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - - 2.88197649e+04 * invT; - // species 130: IC8ETERBD - species[130] = -7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - - 2.88197649e+04 * invT; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O + species[32] = +2.87429022e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + + 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - + 3.35717377e+03 * invT; + // species 37: C2H3CHO + species[37] = +2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - + 1.16521584e+04 * invT; + // species 59: IC4H7 + species[59] = -7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + + 1.43654373e+04 * invT; + // species 82: CC5H10 + species[82] = -1.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + + 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - + 5.34864282e+03 * invT; + // species 89: CC6H12 + species[89] = -1.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + + 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - + 9.79395525e+03 * invT; + // species 104: NEOC5H10OOH + species[104] = -6.05220938e-01 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + + 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - + 8.28955104e+03 * invT; + // species 109: BC8H17 + species[109] = -3.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + + 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - + 6.62829069e+03 * invT; + // species 114: AC8H17O2 + species[114] = -1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - + 2.37742056e+04 * invT; + // species 117: DC8H17O2 + species[117] = -1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - + 2.37742056e+04 * invT; + // species 131: AC8H16OOH-BO2 + species[131] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 132: BC8H16OOH-AO2 + species[132] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 133: BC8H16OOH-DO2 + species[133] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 135: DC8H16OOH-BO2 + species[135] = -1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - + 3.67109267e+04 * invT; + // species 137: IC8KETBA + species[137] = -3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - + 5.32214668e+04 * invT; + // species 138: IC8KETBD + species[138] = -3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - + 5.32214668e+04 * invT; } else { - // species 128: IC8ETERAB - species[128] = +2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - - 4.05912134e+04 * invT; - // species 130: IC8ETERBD - species[130] = +2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - - 4.05912134e+04 * invT; + // species 32: C2H5O + species[32] = +8.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + + 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - + 6.22948597e+03 * invT; + // species 37: C2H3CHO + species[37] = +1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - + 1.49630281e+04 * invT; + // species 59: IC4H7 + species[59] = +1.16382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + + 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + + 1.03408230e+04 * invT; + // species 82: CC5H10 + species[82] = +1.46491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + + 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - + 1.11652332e+04 * invT; + // species 89: CC6H12 + species[89] = +1.72953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + + 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - + 1.65683634e+04 * invT; + // species 104: NEOC5H10OOH + species[104] = +2.25938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + + 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - + 1.60940953e+04 * invT; + // species 109: BC8H17 + species[109] = +2.64569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + + 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - + 1.70392791e+04 * invT; + // species 114: AC8H17O2 + species[114] = +3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - + 3.48032462e+04 * invT; + // species 117: DC8H17O2 + species[117] = +3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - + 3.48032462e+04 * invT; + // species 131: AC8H16OOH-BO2 + species[131] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 132: BC8H16OOH-AO2 + species[132] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 133: BC8H16OOH-DO2 + species[133] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 135: DC8H16OOH-BO2 + species[135] = +3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - + 4.93845688e+04 * invT; + // species 137: IC8KETBA + species[137] = +3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - + 6.57501190e+04 * invT; + // species 138: IC8KETBD + species[138] = +3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - + 6.57501190e+04 * invT; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -9.59187284e+00 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + - 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - - 4.05657072e+04 * invT; + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + species[74] = +3.70830259e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + + 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - + 2.18391262e+04 * invT; + // species 112: IC8H16 + species[112] = -2.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + + 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - + 1.64002496e+04 * invT; + // species 115: BC8H17O2 + species[115] = -3.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + + 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - + 2.64014308e+04 * invT; + // species 116: CC8H17O2 + species[116] = -1.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + + 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - + 2.68892049e+04 * invT; + // species 118: CC8H17O2H + species[118] = -2.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + + 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - + 4.37253252e+04 * invT; + // species 120: AC8H16OOH-A + species[120] = -1.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + + 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - + 1.64331259e+04 * invT; + // species 125: CC8H16OOH-A + species[125] = -2.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + + 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - + 1.91154529e+04 * invT; + // species 136: IC8KETAB + species[136] = -2.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + + 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - + 5.33254847e+04 * invT; + // species 141: TC4H9COC2H4S + species[141] = -2.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + + 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - + 2.09863386e+04 * invT; } else { - // species 129: IC8ETERAC - species[129] = +2.74247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + - 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - - 5.27913842e+04 * invT; + // species 74: TC3H6OCHO + species[74] = +1.70371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + + 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - + 2.75871941e+04 * invT; + // species 112: IC8H16 + species[112] = +2.56756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + + 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - + 2.62458324e+04 * invT; + // species 115: BC8H17O2 + species[115] = +3.09351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + + 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - + 3.77457753e+04 * invT; + // species 116: CC8H17O2 + species[116] = +3.09721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + + 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - + 3.79648855e+04 * invT; + // species 118: CC8H17O2H + species[118] = +3.34492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + + 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - + 5.58859437e+04 * invT; + // species 120: AC8H16OOH-A + species[120] = +3.22733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + + 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - + 2.80443391e+04 * invT; + // species 125: CC8H16OOH-A + species[125] = +3.30252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + + 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - + 3.08189254e+04 * invT; + // species 136: IC8KETAB + species[136] = +3.47134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + + 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - + 6.57745821e+04 * invT; + // species 141: TC4H9COC2H4S + species[141] = +2.44311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + + 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - + 3.02612030e+04 * invT; } -} - -// compute the S/R at the given temperature (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -speciesEntropy(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; - const amrex::Real logT = log(T); - - // species with no change at a midpoint T - // species 0: H - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.60117600e-01; - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +3.29812400e+00 * logT + 8.24944200e-04 * T - - 4.07150750e-07 * T2 - 3.15847800e-11 * T3 + - 1.03371800e-13 * T4 - 3.29409400e+00; - // species 2: O - species[2] = +2.94642900e+00 * logT - 1.63816600e-03 * T + - 1.21051600e-06 * T2 - 5.34281000e-10 * T3 + - 9.72674000e-14 * T4 + 2.96399500e+00; - // species 3: O2 - species[3] = +3.21293600e+00 * logT + 1.12748600e-03 * T - - 2.87807500e-07 * T2 + 4.37959000e-10 * T3 - - 2.19213850e-13 * T4 + 6.03473800e+00; - // species 5: H2O - species[5] = +3.38684200e+00 * logT + 3.47498200e-03 * T - - 3.17734800e-06 * T2 + 2.32286033e-09 * T3 - - 6.26647000e-13 * T4 + 2.59023300e+00; - // species 6: HO2 - species[6] = +4.30179801e+00 * logT - 4.74912051e-03 * T + - 1.05791445e-05 * T2 - 8.09212980e-09 * T3 + - 2.32306281e-12 * T4 + 3.71666245e+00; - // species 7: H2O2 - species[7] = +3.38875400e+00 * logT + 6.56922600e-03 * T - - 7.42506500e-08 * T2 - 1.54193533e-09 * T3 + - 6.17878750e-13 * T4 + 6.78536300e+00; - // species 21: CH2 - species[21] = +3.76223700e+00 * logT + 1.15981900e-03 * T + - 1.24479250e-07 * T2 + 2.93361200e-10 * T3 - - 1.83310875e-13 * T4 + 1.71257800e+00; - // species 22: CH2(S) - species[22] = +3.97126500e+00 * logT - 1.69908900e-04 * T + - 5.12684500e-07 * T2 + 8.30850333e-10 * T3 - - 4.95316500e-13 * T4 + 5.75320700e-02; - // species 30: CH2CO - species[30] = +2.97497100e+00 * logT + 1.21187100e-02 * T - - 1.17252300e-06 * T2 - 2.15556167e-09 * T3 + - 9.76412250e-13 * T4 + 8.67355300e+00; - // species 31: HCCO - species[31] = +5.04796500e+00 * logT + 4.45347800e-03 * T + - 1.13414150e-07 * T2 - 4.94031667e-10 * T3 + - 5.62685500e-14 * T4 + 4.81843900e-01; - // species 47: C3H3 - species[47] = +4.75420000e+00 * logT + 1.10802800e-02 * T + - 1.39666150e-07 * T2 - 1.82640400e-09 * T3 + - 4.87407250e-13 * T4 + 5.85454900e-01; - // species 48: C3H2 - species[48] = +3.16671400e+00 * logT + 2.48257200e-02 * T - - 2.29581850e-05 * T2 + 1.42267300e-08 * T3 - - 3.70538000e-12 * T4 + 8.86944600e+00; - // species 142: N2 - species[142] = +3.29867700e+00 * logT + 1.40824000e-03 * T - - 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - - 6.11213750e-13 * T4 + 3.95037200e+00; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = +2.33879687e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + + 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + + 5.46489338e+03 * invT; + // species 26: C2H3 + species[26] = +1.25329724e+00 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + + 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + + 3.50734773e+04 * invT; + // species 85: AC5H9O-C + species[85] = -1.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + + 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + + 1.31695143e+02 * invT; + // species 99: ACC6H10 + species[99] = -7.62523956e-01 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + + 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + + 2.72970447e+03 * invT; + // species 123: BC8H16OOH-A + species[123] = -3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - + 1.86411004e+04 * invT; + // species 124: BC8H16OOH-D + species[124] = -3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - + 1.86411004e+04 * invT; + // species 139: IC8KETDB + species[139] = -2.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + + 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - + 5.36421698e+04 * invT; } else { - // species 1: H2 - species[1] = +2.99142300e+00 * logT + 7.00064400e-04 * T - - 2.81691450e-08 * T2 - 3.07719267e-12 * T3 + - 3.95688000e-16 * T4 - 1.35511000e+00; - // species 2: O - species[2] = +2.54206000e+00 * logT - 2.75506200e-05 * T - - 1.55140150e-09 * T2 + 1.51702233e-12 * T3 - - 1.09201300e-16 * T4 + 4.92030800e+00; - // species 3: O2 - species[3] = +3.69757800e+00 * logT + 6.13519700e-04 * T - - 6.29421000e-08 * T2 + 5.91760333e-12 * T3 - - 2.84108750e-16 * T4 + 3.18916600e+00; - // species 5: H2O - species[5] = +2.67214600e+00 * logT + 3.05629300e-03 * T - - 4.36513000e-07 * T2 + 4.00332000e-11 * T3 - - 1.59790450e-15 * T4 + 6.86281700e+00; - // species 6: HO2 - species[6] = +4.01721090e+00 * logT + 2.23982013e-03 * T - - 3.16829075e-07 * T2 + 3.80821233e-11 * T3 - - 2.69771337e-15 * T4 + 3.78510215e+00; - // species 7: H2O2 - species[7] = +4.57316700e+00 * logT + 4.33613600e-03 * T - - 7.37344500e-07 * T2 + 7.82968000e-11 * T3 - - 3.57913500e-15 * T4 + 5.01137000e-01; - // species 21: CH2 - species[21] = +3.63640800e+00 * logT + 1.93305700e-03 * T - - 8.43508000e-08 * T2 - 3.36633000e-11 * T3 + - 4.52064000e-15 * T4 + 2.15656100e+00; - // species 22: CH2(S) - species[22] = +3.55288900e+00 * logT + 2.06678800e-03 * T - - 9.57058000e-08 * T2 - 3.68224333e-11 * T3 + - 5.05337500e-15 * T4 + 1.68657000e+00; - // species 30: CH2CO - species[30] = +6.03881700e+00 * logT + 5.80484000e-03 * T - - 9.60477000e-07 * T2 + 9.31495000e-11 * T3 - - 3.64717000e-15 * T4 - 7.65758100e+00; - // species 31: HCCO - species[31] = +6.75807300e+00 * logT + 2.00040000e-03 * T - - 1.01380350e-07 * T2 - 3.47044000e-11 * T3 + - 4.91291250e-15 * T4 - 9.07126200e+00; - // species 47: C3H3 - species[47] = +8.83104700e+00 * logT + 4.35719500e-03 * T - - 2.05453350e-07 * T2 - 7.89574333e-11 * T3 + - 1.09413000e-14 * T4 - 2.17791900e+01; - // species 48: C3H2 - species[48] = +7.67098100e+00 * logT + 2.74874900e-03 * T - - 2.18547150e-07 * T2 - 2.15186633e-11 * T3 + - 4.15971750e-15 * T4 - 1.23689000e+01; - // species 142: N2 - species[142] = +2.92664000e+00 * logT + 1.48797700e-03 * T - - 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - - 1.68833775e-15 * T4 + 5.98052800e+00; + // species 25: C2H4 + species[25] = +5.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + + 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + + 3.60389679e+03 * invT; + // species 26: C2H3 + species[26] = +5.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + + 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + + 3.37234748e+04 * invT; + // species 85: AC5H9O-C + species[85] = +1.85587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + + 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - + 6.48338717e+03 * invT; + // species 99: ACC6H10 + species[99] = +1.71179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + + 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - + 3.26888037e+03 * invT; + // species 123: BC8H16OOH-A + species[123] = +3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - + 3.05966248e+04 * invT; + // species 124: BC8H16OOH-D + species[124] = +3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - + 3.05966248e+04 * invT; + // species 139: IC8KETDB + species[139] = +3.47542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + + 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - + 6.61213882e+04 * invT; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.41896226e+00 * logT + 3.19255801e-04 * T - - 1.54146359e-07 * T2 + 1.21469165e-10 * T3 - - 2.50488698e-14 * T4 + 2.54433372e+00; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = +6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - + 1.57203117e+04 * invT; + // species 105: TC4H9CHO + species[105] = -1.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + + 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - + 3.14740629e+04 * invT; + // species 107: IC8H18 + species[107] = -4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - + 2.99446875e+04 * invT; + // species 108: AC8H17 + species[108] = -3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - + 5.33514196e+03 * invT; + // species 111: DC8H17 + species[111] = -3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - + 5.73775897e+03 * invT; } else { - // species 4: OH - species[4] = +2.85376040e+00 * logT + 1.02994334e-03 * T - - 1.16333239e-07 * T2 + 6.45835680e-12 * T3 - - 7.89399617e-17 * T4 + 5.78756825e+00; + // species 72: IC3H5CHO + species[72] = +1.36203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + + 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - + 2.00025274e+04 * invT; + // species 105: TC4H9CHO + species[105] = +1.84056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + + 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - + 3.84092887e+04 * invT; + // species 107: IC8H18 + species[107] = +2.71373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + + 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - + 4.07958177e+04 * invT; + // species 108: AC8H17 + species[108] = +2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - + 1.57229692e+04 * invT; + // species 111: DC8H17 + species[111] = +2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - + 1.61255862e+04 * invT; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +3.19036352e+00 * logT + 8.94419972e-04 * T - - 1.62463781e-08 * T2 - 3.48666557e-11 * T3 + - 6.04914232e-15 * T4 + 5.33277914e+00; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + species[42] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.94941423e+04 * invT; + // species 63: TC4H9O + species[63] = -5.32084074e-01 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + + 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - + 1.34963439e+04 * invT; + // species 73: IC3H5CO + species[73] = +1.85097069e+00 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + + 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + + 1.70381441e+02 * invT; + // species 75: IC3H6CO + species[75] = +2.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + + 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - + 1.63939712e+04 * invT; + // species 106: TC4H9CO + species[106] = -9.77833363e-01 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + + 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - + 1.29463546e+04 * invT; + // species 113: JC8H16 + species[113] = -3.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + + 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - + 1.65448250e+04 * invT; } else { - // species 8: CO - species[8] = +3.11216890e+00 * logT + 1.15948283e-03 * T - - 1.69240181e-07 * T2 + 1.47134366e-11 * T3 - - 5.32155570e-16 * T4 + 5.71725177e+00; + // species 42: C3H5-A + species[42] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.64683289e+04 * invT; + // species 63: TC4H9O + species[63] = +1.50819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + + 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - + 1.88111456e+04 * invT; + // species 73: IC3H5CO + species[73] = +1.30667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + + 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - + 3.36519344e+03 * invT; + // species 75: IC3H6CO + species[75] = +1.32548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + + 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - + 2.00529779e+04 * invT; + // species 106: TC4H9CO + species[106] = +1.79864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + + 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - + 1.94463168e+04 * invT; + // species 113: JC8H16 + species[113] = +2.60101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + + 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - + 2.65174535e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +2.57930490e+00 * logT + 8.24684987e-03 * T - - 3.21358024e-06 * T2 + 8.48790080e-10 * T3 - - 1.03007611e-13 * T4 + 8.81141041e+00; - // species 49: C3H5O - species[49] = +1.19822582e+00 * logT + 3.05579837e-02 * T - - 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - - 1.04963640e-13 * T4 + 2.15566221e+01; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + species[100] = -1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + + 2.10506573e+04 * invT; + // species 101: ACC6H9-D + species[101] = -1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + + 2.10506573e+04 * invT; + // species 119: CC8H17O + species[119] = -3.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + + 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - + 2.54590182e+04 * invT; } else { - // species 9: CO2 - species[9] = +5.18953018e+00 * logT + 2.06006476e-03 * T - - 3.66787662e-07 * T2 + 3.90014580e-11 * T3 - - 1.72932304e-15 * T4 - 5.18289303e+00; - // species 49: C3H5O - species[49] = +1.02551752e+01 * logT + 1.14983720e-02 * T - - 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - - 8.46394807e-15 * T4 - 2.77655042e+01; + // species 100: ACC6H9-A + species[100] = +1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + + 1.49755134e+04 * invT; + // species 101: ACC6H9-D + species[101] = +1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + + 1.49755134e+04 * invT; + // species 119: CC8H17O + species[119] = +2.94459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + + 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - + 3.65164717e+04 * invT; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +3.00754197e+00 * logT + 3.04729496e-03 * T + - 2.62554623e-06 * T2 - 1.70673094e-09 * T3 + - 3.17834487e-13 * T4 + 8.10120233e+00; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = +3.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + + 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - + 2.83140190e+03 * invT; } else { - // species 10: CH2O - species[10] = +4.02068394e+00 * logT + 5.09903417e-03 * T - - 8.82152400e-07 * T2 + 9.20086263e-11 * T3 - - 4.02495105e-15 * T4 + 1.06525547e+00; + // species 15: CH2OH + species[15] = +5.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + + 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - + 3.61475540e+03 * invT; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +3.81049965e+00 * logT + 8.13269825e-04 * T + - 1.56582350e-06 * T2 - 7.98260893e-10 * T3 + - 1.26723639e-13 * T4 + 4.94843165e+00; - // species 14: OCHO - species[14] = +1.35213452e+00 * logT + 1.50082004e-02 * T - - 5.49480705e-06 * T2 + 1.24559947e-09 * T3 - - 1.20253625e-13 * T4 + 1.74373147e+01; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + species[45] = +3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + + 2.14840800e+04 * invT; + // species 46: C3H4-A + species[46] = +2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + + 2.25124300e+04 * invT; + // species 54: CH3CHCO + species[54] = +1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - + 1.15276540e+04 * invT; } else { - // species 11: HCO - species[11] = +3.44148164e+00 * logT + 3.52157719e-03 * T - - 6.20680590e-07 * T2 + 6.57762147e-11 * T3 - - 2.91346540e-15 * T4 + 6.24593456e+00; - // species 14: OCHO - species[14] = +6.12628782e+00 * logT + 3.75602932e-03 * T - - 7.10051760e-07 * T2 + 7.88097333e-11 * T3 - - 3.60419127e-15 * T4 - 8.01574694e+00; + // species 45: C3H4-P + species[45] = +9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + + 1.86027700e+04 * invT; + // species 46: C3H4-A + species[46] = +9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + + 1.95497200e+04 * invT; + // species 54: CH3CHCO + species[54] = +1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - + 1.42482738e+04 * invT; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 12: HO2CHO - species[12] = +2.42464726e+00 * logT + 2.19706380e-02 * T - - 8.43527730e-06 * T2 + 2.08537398e-09 * T3 - - 2.27911461e-13 * T4 + 1.75027796e+01; - // species 79: BC5H11 - species[79] = +2.35820469e+00 * logT + 4.30754444e-02 * T - - 7.15077445e-06 * T2 - 3.48039010e-10 * T3 + - 2.65261647e-13 * T4 + 1.81181461e+01; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -9.59187284e+00 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + + 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - + 4.05657072e+04 * invT; } else { - // species 12: HO2CHO - species[12] = +9.87503878e+00 * logT + 4.64663708e-03 * T - - 8.36152610e-07 * T2 + 8.95414710e-11 * T3 - - 3.98988080e-15 * T4 - 2.24939155e+01; - // species 79: BC5H11 - species[79] = +1.38978149e+01 * logT + 2.54963909e-02 * T - - 4.39066078e-06 * T2 + 4.56481637e-10 * T3 - - 1.99232255e-14 * T4 - 4.73886894e+01; + // species 129: IC8ETERAC + species[129] = +2.74247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + + 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - + 5.27913842e+04 * invT; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +3.96059309e+00 * logT + 1.06002279e-02 * T - - 2.62856675e-06 * T2 + 3.39055753e-10 * T3 - - 7.18719005e-15 * T4 + 1.17807483e+01; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + + 4.25770215e+03 * invT; } else { - // species 13: O2CHO - species[13] = +7.24075139e+00 * logT + 4.63312951e-03 * T - - 8.18469975e-07 * T2 + 8.65688977e-11 * T3 - - 3.82411747e-15 * T4 - 6.49547212e+00; + // species 38: C2H3CO + species[38] = +9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + + 1.92969514e+03 * invT; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +3.05674228e+00 * logT + 1.19335634e-02 * T - - 4.36250652e-06 * T2 + 1.27593685e-09 * T3 - - 1.80721988e-13 * T4 + 8.98878133e+00; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + species[128] = -7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - + 2.88197649e+04 * invT; + // species 130: IC8ETERBD + species[130] = -7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - + 2.88197649e+04 * invT; } else { - // species 15: CH2OH - species[15] = +5.41875913e+00 * logT + 5.66185244e-03 * T - - 9.37355680e-07 * T2 + 9.48139793e-11 * T3 - - 4.05749495e-15 * T4 - 3.49277963e+00; + // species 128: IC8ETERAB + species[128] = +2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - + 4.05912134e+04 * invT; + // species 130: IC8ETERBD + species[130] = +2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - + 4.05912134e+04 * invT; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +2.23058023e+00 * logT + 8.53178586e-03 * T + - 5.10833120e-07 * T2 - 1.13682305e-09 * T3 + - 2.48672760e-13 * T4 + 1.28377569e+01; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +2.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + + 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + + 2.59578589e+04 * invT; + // species 50: C3H6OOH2-1 + species[50] = +2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - + 1.89377918e+03 * invT; } else { - // species 16: CH3O - species[16] = +4.64787019e+00 * logT + 6.90830683e-03 * T - - 1.17202388e-06 * T2 + 1.20664857e-10 * T3 - - 5.23133852e-15 * T4 - 1.57740193e+00; + // species 27: C2H2 + species[27] = +4.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + + 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + + 2.52697118e+04 * invT; + // species 50: C3H6OOH2-1 + species[50] = +1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - + 5.67381620e+03 * invT; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +2.83880024e+00 * logT + 1.86096249e-02 * T - - 4.24082706e-06 * T2 + 3.34624837e-10 * T3 + - 4.29031072e-14 * T4 + 1.16092433e+01; + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = +3.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - + 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - + 1.42869054e+04 * invT; } else { - // species 17: CH3O2H - species[17] = +8.80409289e+00 * logT + 8.09427218e-03 * T - - 1.42921637e-06 * T2 + 1.51123251e-10 * T3 - - 6.67451767e-15 * T4 - 2.17000591e+01; + // species 8: CO + species[8] = +3.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + + 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - + 1.42718539e+04 * invT; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +3.80497590e+00 * logT + 9.80784660e-03 * T - - 1.95470312e-07 * T2 - 7.43575340e-10 * T3 + - 1.60827705e-13 * T4 + 7.81789100e+00; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +3.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - + 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + + 1.81088321e+03 * invT; } else { - // species 18: CH3O2 - species[18] = +6.34718801e+00 * logT + 7.92089358e-03 * T - - 1.38300957e-06 * T2 + 1.45120210e-10 * T3 - - 6.37461905e-15 * T4 - 7.42552545e+00; + // species 102: NEOC5H11 + species[102] = +2.03101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + + 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - + 6.45138607e+03 * invT; } // species with midpoint at T=1462 kelvin if (T < 1462) { // species 19: CH4 - species[19] = +3.72113020e+00 * logT - 2.50293289e-03 * T + - 9.51232670e-06 * T2 - 4.89570843e-09 * T3 + - 8.59477880e-13 * T4 + 1.22776596e+00; + species[19] = +3.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - + 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - + 1.01424099e+04 * invT; // species 86: CC5H9O-B - species[86] = +3.19377260e+00 * logT + 4.36720049e-02 * T - - 3.49178766e-06 * T2 - 3.49731903e-09 * T3 + - 9.72954005e-13 * T4 + 3.43211965e+01; + species[86] = +3.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - + 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - + 1.82629880e+03 * invT; } else { // species 19: CH4 - species[19] = +4.09617653e+00 * logT + 7.44330845e-03 * T - - 1.31935950e-06 * T2 + 1.39859201e-10 * T3 - - 6.18770125e-15 * T4 - 4.67561383e+00; + species[19] = +4.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + + 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - + 1.13835704e+04 * invT; // species 86: CC5H9O-B - species[86] = +2.16481795e+01 * logT + 1.80406173e-02 * T - - 3.25091369e-06 * T2 + 3.48445707e-10 * T3 - - 1.55359000e-14 * T4 - 7.07098941e+01; - } - - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 20: CH3 - species[20] = +3.43858162e+00 * logT + 4.07752664e-03 * T + - 1.59915497e-07 * T2 - 3.15889797e-10 * T3 + - 5.54570415e-14 * T4 + 2.52807406e+00; - // species 67: TC3H6CHO - species[67] = +1.87052762e+00 * logT + 4.14869677e-02 * T - - 1.33407850e-05 * T2 + 3.00510537e-09 * T3 - - 3.19676583e-13 * T4 + 1.66174178e+01; - // species 88: BC6H12 - species[88] = +6.61236759e-03 * logT + 6.41016647e-02 * T - - 1.92526009e-05 * T2 + 3.91994060e-09 * T3 - - 3.65545733e-13 * T4 + 2.76294362e+01; - // species 90: C5H10-2 - species[90] = -5.41560551e-01 * logT + 5.39629918e-02 * T - - 1.61754369e-05 * T2 + 3.25805346e-09 * T3 - - 2.96336670e-13 * T4 + 2.97142748e+01; - // species 91: IC4H7-I1 - species[91] = +1.87632434e+00 * logT + 3.54486107e-02 * T - - 1.06552475e-05 * T2 + 2.24466831e-09 * T3 - - 2.25791585e-13 * T4 + 1.62429161e+01; - // species 96: YC7H13-Y2 - species[96] = -3.06783292e-01 * logT + 7.20691145e-02 * T - - 2.10116958e-05 * T2 + 4.00166960e-09 * T3 - - 3.31513035e-13 * T4 + 2.80339431e+01; - // species 122: AC8H16OOH-C - species[122] = +1.37822561e+00 * logT + 1.01363546e-01 * T - - 3.26751497e-05 * T2 + 7.08289383e-09 * T3 - - 6.98631623e-13 * T4 + 2.77383760e+01; - // species 126: DC8H16OOH-C - species[126] = +1.37822561e+00 * logT + 1.01363546e-01 * T - - 3.26751497e-05 * T2 + 7.08289383e-09 * T3 - - 6.98631623e-13 * T4 + 2.73357589e+01; - } else { - // species 20: CH3 - species[20] = +3.51281376e+00 * logT + 5.11412613e-03 * T - - 8.38160250e-07 * T2 + 8.41650580e-11 * T3 - - 3.58257308e-15 * T4 + 1.62436112e+00; - // species 67: TC3H6CHO - species[67] = +1.31013047e+01 * logT + 1.66391865e-02 * T - - 2.84228812e-06 * T2 + 2.93936117e-10 * T3 - - 1.27822540e-14 * T4 - 4.42705813e+01; - // species 88: BC6H12 - species[88] = +1.73194968e+01 * logT + 2.73143455e-02 * T - - 4.66412702e-06 * T2 + 4.82212330e-10 * T3 - - 2.09654810e-14 * T4 - 6.67708402e+01; - // species 90: C5H10-2 - species[90] = +1.41109267e+01 * logT + 2.28348272e-02 * T - - 3.89313418e-06 * T2 + 4.02091637e-10 * T3 - - 1.74698996e-14 * T4 - 5.01601163e+01; - // species 91: IC4H7-I1 - species[91] = +1.10957600e+01 * logT + 1.57810049e-02 * T - - 2.69209807e-06 * T2 + 2.78120040e-10 * T3 - - 1.20850370e-14 * T4 - 3.40426822e+01; - // species 96: YC7H13-Y2 - species[96] = +1.96153468e+01 * logT + 3.07074105e-02 * T - - 5.27652340e-06 * T2 + 5.47819863e-10 * T3 - - 2.38874932e-14 * T4 - 8.09254914e+01; - // species 122: AC8H16OOH-C - species[122] = +3.07262781e+01 * logT + 3.73278652e-02 * T - - 6.45855420e-06 * T2 + 6.73723073e-10 * T3 - - 2.94762857e-14 * T4 - 1.31584073e+02; - // species 126: DC8H16OOH-C - species[126] = +3.07262781e+01 * logT + 3.73278652e-02 * T - - 6.45855420e-06 * T2 + 6.73723073e-10 * T3 - - 2.94762857e-14 * T4 - 1.31986690e+02; + species[86] = +2.16481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + + 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - + 9.81113059e+03 * invT; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = +4.78623203e-02 * logT + 2.40569127e-02 * T - - 5.75779560e-06 * T2 + 8.28887460e-10 * T3 - - 4.45859860e-14 * T4 + 2.06544071e+01; + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = +3.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - + 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - + 1.41188397e+04 * invT; } else { - // species 23: C2H6 - species[23] = +6.05972630e+00 * logT + 1.30382837e-02 * T - - 2.24051971e-06 * T2 + 2.32587365e-10 * T3 - - 1.01401588e-14 * T4 - 1.28608001e+01; + // species 10: CH2O + species[10] = +4.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + + 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - + 1.49287258e+04 * invT; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.32730217e+00 * logT + 1.76656753e-02 * T - - 3.07463279e-06 * T2 - 1.00381155e-10 * T3 + - 1.09654444e-13 * T4 + 1.71789216e+01; - // species 33: C2H5O2 - species[33] = +2.58630333e+00 * logT + 2.61836362e-02 * T - - 8.41530965e-06 * T2 + 2.02916432e-09 * T3 - - 2.39325510e-13 * T4 + 1.50486289e+01; - // species 61: IC4H9O2 - species[61] = +1.21434293e+00 * logT + 5.45388311e-02 * T - - 1.83500797e-05 * T2 + 4.47103473e-09 * T3 - - 5.29354482e-13 * T4 + 2.34153048e+01; - // species 69: IC4KETII - species[69] = +1.15501614e+00 * logT + 6.10622345e-02 * T - - 2.24855662e-05 * T2 + 5.68382180e-09 * T3 - - 6.64871505e-13 * T4 + 2.69612235e+01; + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = -1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + + 1.52459425e+04 * invT; } else { - // species 24: C2H5 - species[24] = +5.88784390e+00 * logT + 1.03076793e-02 * T - - 1.73422198e-06 * T2 + 1.77499752e-10 * T3 - - 7.66281627e-15 * T4 - 8.49651771e+00; - // species 33: C2H5O2 - species[33] = +8.77641329e+00 * logT + 1.18767163e-02 * T - - 1.93841525e-06 * T2 + 1.94403585e-10 * T3 - - 8.27516810e-15 * T4 - 1.83119972e+01; - // species 61: IC4H9O2 - species[61] = +1.59741221e+01 * logT + 2.13534740e-02 * T - - 3.69500552e-06 * T2 + 3.85414703e-10 * T3 - - 1.68602012e-14 * T4 - 5.65302409e+01; - // species 69: IC4KETII - species[69] = +1.95143059e+01 * logT + 1.82377395e-02 * T - - 3.19454303e-06 * T2 + 3.36005237e-10 * T3 - - 1.47860088e-14 * T4 - 7.17167584e+01; + // species 34: C2H3O1-2 + species[34] = +6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + + 1.26442200e+04 * invT; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +2.33879687e-01 * logT + 1.96334647e-02 * T - - 5.84166070e-06 * T2 + 1.21415484e-09 * T3 - - 1.19360679e-13 * T4 + 1.97084228e+01; - // species 26: C2H3 - species[26] = +1.25329724e+00 * logT + 1.56258370e-02 * T - - 5.39019395e-06 * T2 + 1.39351545e-09 * T3 - - 1.75340090e-13 * T4 + 1.71341661e+01; - // species 85: AC5H9O-C - species[85] = -1.71420068e+00 * logT + 6.90797467e-02 * T - - 2.73549016e-05 * T2 + 7.36876363e-09 * T3 - - 8.95169535e-13 * T4 + 3.63260717e+01; - // species 99: ACC6H10 - species[99] = -7.62523956e-01 * logT + 6.76164058e-02 * T - - 2.60845761e-05 * T2 + 7.26623563e-09 * T3 - - 9.47653775e-13 * T4 + 2.84975422e+01; - // species 123: BC8H16OOH-A - species[123] = -3.22207871e+00 * logT + 1.26635635e-01 * T - - 5.12133545e-05 * T2 + 1.44185905e-08 * T3 - - 1.86247524e-12 * T4 + 4.73182493e+01; - // species 124: BC8H16OOH-D - species[124] = -3.22207871e+00 * logT + 1.26635635e-01 * T - - 5.12133545e-05 * T2 + 1.44185905e-08 * T3 - - 1.86247524e-12 * T4 + 4.62211179e+01; - // species 139: IC8KETDB - species[139] = -2.64616572e+00 * logT + 1.26354081e-01 * T - - 5.00785405e-05 * T2 + 1.35946791e-08 * T3 - - 1.68454697e-12 * T4 + 4.54596528e+01; + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +2.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - + 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + + 9.45939708e+02 * invT; } else { - // species 25: C2H4 - species[25] = +5.22176372e+00 * logT + 8.96137303e-03 * T - - 1.52434443e-06 * T2 + 1.57155175e-10 * T3 - - 6.81848980e-15 * T4 - 7.47789234e+00; - // species 26: C2H3 - species[26] = +5.07331248e+00 * logT + 6.58316278e-03 * T - - 1.11881462e-06 * T2 + 1.15267793e-10 * T3 - - 4.99851225e-15 * T4 - 3.39792712e+00; - // species 85: AC5H9O-C - species[85] = +1.85587275e+01 * logT + 1.84066669e-02 * T - - 3.06750673e-06 * T2 + 3.12388780e-10 * T3 - - 1.34492925e-14 * T4 - 7.12211423e+01; - // species 99: ACC6H10 - species[99] = +1.71179863e+01 * logT + 2.28897637e-02 * T - - 3.90845219e-06 * T2 + 4.04044417e-10 * T3 - - 1.75649685e-14 * T4 - 6.66240298e+01; - // species 123: BC8H16OOH-A - species[123] = +3.29649795e+01 * logT + 3.54521526e-02 * T - - 6.13803485e-06 * T2 + 6.40585340e-10 * T3 - - 2.80359173e-14 * T4 - 1.44760131e+02; - // species 124: BC8H16OOH-D - species[124] = +3.29649795e+01 * logT + 3.54521526e-02 * T - - 6.13803485e-06 * T2 + 6.40585340e-10 * T3 - - 2.80359173e-14 * T4 - 1.45857263e+02; - // species 139: IC8KETDB - species[139] = +3.47542216e+01 * logT + 3.41135713e-02 * T - - 5.92848065e-06 * T2 + 6.20327247e-10 * T3 - - 2.71998592e-14 * T4 - 1.53639919e+02; + // species 16: CH3O + species[16] = +4.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + + 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - + 2.99208881e+02 * invT; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +2.06742667e+00 * logT + 1.46568506e-02 * T - - 7.64735315e-06 * T2 + 2.76988587e-09 * T3 - - 4.32330437e-13 * T4 + 8.62758672e+00; - // species 50: C3H6OOH2-1 - species[50] = +2.09193950e+00 * logT + 4.69220394e-02 * T - - 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - - 7.69922447e-13 * T4 + 2.00178282e+01; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +3.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - + 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + + 4.03859901e+03 * invT; + // species 14: OCHO + species[14] = +1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - + 2.02253647e+04 * invT; } else { - // species 27: C2H2 - species[27] = +4.98265164e+00 * logT + 4.25992930e-03 * T - - 6.87417615e-07 * T2 + 6.82393213e-11 * T3 - - 2.87979350e-15 * T4 - 5.81321385e+00; - // species 50: C3H6OOH2-1 - species[50] = +1.42163221e+01 * logT + 1.43382450e-02 * T - - 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - - 1.04440493e-14 * T4 - 4.35770997e+01; + // species 11: HCO + species[11] = +3.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + + 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + + 3.97409684e+03 * invT; + // species 14: OCHO + species[14] = +6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - + 2.17698466e+04 * invT; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +1.77060035e+00 * logT + 1.84475161e-02 * T - - 3.62069081e-06 * T2 + 7.81215203e-11 * T3 + - 8.38859728e-14 * T4 + 1.65023437e+01; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + + 3.45264448e+03 * invT; } else { - // species 28: CH3CHO - species[28] = +6.98518866e+00 * logT + 9.67897787e-03 * T - - 1.65920977e-06 * T2 + 1.72008634e-10 * T3 - - 7.49314758e-15 * T4 - 1.27484852e+01; + // species 4: OH + species[4] = +2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + + 3.69949720e+03 * invT; } +} - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = +2.52884150e+00 * logT + 1.37152173e-02 * T - - 2.14303738e-06 * T2 - 2.57228093e-10 * T3 + - 1.20959095e-13 * T4 + 1.40340315e+01; - // species 53: C3KET21 - species[53] = +4.55686367e+00 * logT + 3.57076837e-02 * T - - 9.73560270e-06 * T2 + 1.56898477e-09 * T3 - - 9.24384518e-14 * T4 + 9.97761694e+00; +// compute the S/R at the given temperature (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +speciesEntropy(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; + const amrex::Real logT = log(T); + + // species with no change across T + // species 0: H + species[0] = +2.50000000e+00 * logT - 4.60117600e-01; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +3.29812400e+00 * logT + 8.24944200e-04 * T - + 4.07150750e-07 * T2 - 3.15847800e-11 * T3 + + 1.03371800e-13 * T4 - 3.29409400e+00; + // species 2: O + species[2] = +2.94642900e+00 * logT - 1.63816600e-03 * T + + 1.21051600e-06 * T2 - 5.34281000e-10 * T3 + + 9.72674000e-14 * T4 + 2.96399500e+00; + // species 3: O2 + species[3] = +3.21293600e+00 * logT + 1.12748600e-03 * T - + 2.87807500e-07 * T2 + 4.37959000e-10 * T3 - + 2.19213850e-13 * T4 + 6.03473800e+00; + // species 5: H2O + species[5] = +3.38684200e+00 * logT + 3.47498200e-03 * T - + 3.17734800e-06 * T2 + 2.32286033e-09 * T3 - + 6.26647000e-13 * T4 + 2.59023300e+00; + // species 6: HO2 + species[6] = +4.30179801e+00 * logT - 4.74912051e-03 * T + + 1.05791445e-05 * T2 - 8.09212980e-09 * T3 + + 2.32306281e-12 * T4 + 3.71666245e+00; + // species 7: H2O2 + species[7] = +3.38875400e+00 * logT + 6.56922600e-03 * T - + 7.42506500e-08 * T2 - 1.54193533e-09 * T3 + + 6.17878750e-13 * T4 + 6.78536300e+00; + // species 21: CH2 + species[21] = +3.76223700e+00 * logT + 1.15981900e-03 * T + + 1.24479250e-07 * T2 + 2.93361200e-10 * T3 - + 1.83310875e-13 * T4 + 1.71257800e+00; + // species 22: CH2(S) + species[22] = +3.97126500e+00 * logT - 1.69908900e-04 * T + + 5.12684500e-07 * T2 + 8.30850333e-10 * T3 - + 4.95316500e-13 * T4 + 5.75320700e-02; + // species 30: CH2CO + species[30] = +2.97497100e+00 * logT + 1.21187100e-02 * T - + 1.17252300e-06 * T2 - 2.15556167e-09 * T3 + + 9.76412250e-13 * T4 + 8.67355300e+00; + // species 31: HCCO + species[31] = +5.04796500e+00 * logT + 4.45347800e-03 * T + + 1.13414150e-07 * T2 - 4.94031667e-10 * T3 + + 5.62685500e-14 * T4 + 4.81843900e-01; + // species 47: C3H3 + species[47] = +4.75420000e+00 * logT + 1.10802800e-02 * T + + 1.39666150e-07 * T2 - 1.82640400e-09 * T3 + + 4.87407250e-13 * T4 + 5.85454900e-01; + // species 48: C3H2 + species[48] = +3.16671400e+00 * logT + 2.48257200e-02 * T - + 2.29581850e-05 * T2 + 1.42267300e-08 * T3 - + 3.70538000e-12 * T4 + 8.86944600e+00; + // species 142: N2 + species[142] = +3.29867700e+00 * logT + 1.40824000e-03 * T - + 1.98161100e-06 * T2 + 1.88050500e-09 * T3 - + 6.11213750e-13 * T4 + 3.95037200e+00; + } else { + // species 1: H2 + species[1] = +2.99142300e+00 * logT + 7.00064400e-04 * T - + 2.81691450e-08 * T2 - 3.07719267e-12 * T3 + + 3.95688000e-16 * T4 - 1.35511000e+00; + // species 2: O + species[2] = +2.54206000e+00 * logT - 2.75506200e-05 * T - + 1.55140150e-09 * T2 + 1.51702233e-12 * T3 - + 1.09201300e-16 * T4 + 4.92030800e+00; + // species 3: O2 + species[3] = +3.69757800e+00 * logT + 6.13519700e-04 * T - + 6.29421000e-08 * T2 + 5.91760333e-12 * T3 - + 2.84108750e-16 * T4 + 3.18916600e+00; + // species 5: H2O + species[5] = +2.67214600e+00 * logT + 3.05629300e-03 * T - + 4.36513000e-07 * T2 + 4.00332000e-11 * T3 - + 1.59790450e-15 * T4 + 6.86281700e+00; + // species 6: HO2 + species[6] = +4.01721090e+00 * logT + 2.23982013e-03 * T - + 3.16829075e-07 * T2 + 3.80821233e-11 * T3 - + 2.69771337e-15 * T4 + 3.78510215e+00; + // species 7: H2O2 + species[7] = +4.57316700e+00 * logT + 4.33613600e-03 * T - + 7.37344500e-07 * T2 + 7.82968000e-11 * T3 - + 3.57913500e-15 * T4 + 5.01137000e-01; + // species 21: CH2 + species[21] = +3.63640800e+00 * logT + 1.93305700e-03 * T - + 8.43508000e-08 * T2 - 3.36633000e-11 * T3 + + 4.52064000e-15 * T4 + 2.15656100e+00; + // species 22: CH2(S) + species[22] = +3.55288900e+00 * logT + 2.06678800e-03 * T - + 9.57058000e-08 * T2 - 3.68224333e-11 * T3 + + 5.05337500e-15 * T4 + 1.68657000e+00; + // species 30: CH2CO + species[30] = +6.03881700e+00 * logT + 5.80484000e-03 * T - + 9.60477000e-07 * T2 + 9.31495000e-11 * T3 - + 3.64717000e-15 * T4 - 7.65758100e+00; + // species 31: HCCO + species[31] = +6.75807300e+00 * logT + 2.00040000e-03 * T - + 1.01380350e-07 * T2 - 3.47044000e-11 * T3 + + 4.91291250e-15 * T4 - 9.07126200e+00; + // species 47: C3H3 + species[47] = +8.83104700e+00 * logT + 4.35719500e-03 * T - + 2.05453350e-07 * T2 - 7.89574333e-11 * T3 + + 1.09413000e-14 * T4 - 2.17791900e+01; + // species 48: C3H2 + species[48] = +7.67098100e+00 * logT + 2.74874900e-03 * T - + 2.18547150e-07 * T2 - 2.15186633e-11 * T3 + + 4.15971750e-15 * T4 - 1.23689000e+01; + // species 142: N2 + species[142] = +2.92664000e+00 * logT + 1.48797700e-03 * T - + 2.84238050e-07 * T2 + 3.36568000e-11 * T3 - + 1.68833775e-15 * T4 + 5.98052800e+00; + } + + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + species[87] = -2.72811212e+00 * logT + 3.80354483e-02 * T - + 9.83910660e-06 * T2 + 1.69851523e-09 * T3 - + 1.82197273e-13 * T4 + 4.04496677e+01; } else { - // species 29: CH3CO - species[29] = +6.56682466e+00 * logT + 7.55308669e-03 * T - - 1.29983392e-06 * T2 + 1.35111665e-10 * T3 - - 5.89690410e-15 * T4 - 8.83301965e+00; - // species 53: C3KET21 - species[53] = +1.56377776e+01 * logT + 1.44059342e-02 * T - - 2.54404041e-06 * T2 + 2.69025373e-10 * T3 - - 1.18823913e-14 * T4 - 5.13105869e+01; + // species 87: CH3CHCHO + species[87] = +8.27772090e+00 * logT + 1.95687188e-02 * T - + 4.23787545e-06 * T2 + 5.10832427e-10 * T3 - + 2.46610385e-14 * T4 - 2.17652483e+01; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O - species[32] = +2.87429022e-01 * logT + 2.86500918e-02 * T - - 9.19285040e-06 * T2 + 2.01032060e-09 * T3 - - 2.01140661e-13 * T4 + 2.37513898e+01; - // species 37: C2H3CHO - species[37] = +2.92355162e-01 * logT + 3.54321417e-02 * T - - 1.47468162e-05 * T2 + 4.27000413e-09 * T3 - - 5.65360270e-13 * T4 + 2.28878280e+01; - // species 59: IC4H7 - species[59] = -7.20881697e-04 * logT + 4.36495730e-02 * T - - 1.58192938e-05 * T2 + 4.13283277e-09 * T3 - - 5.10945900e-13 * T4 + 2.33234340e+01; - // species 82: CC5H10 - species[82] = -1.83685605e+00 * logT + 6.07709466e-02 * T - - 2.10796288e-05 * T2 + 5.20346573e-09 * T3 - - 6.07856915e-13 * T4 + 3.45203543e+01; - // species 89: CC6H12 - species[89] = -1.31890347e+00 * logT + 6.85974519e-02 * T - - 2.19940837e-05 * T2 + 4.90973017e-09 * T3 - - 5.14486263e-13 * T4 + 3.36472333e+01; - // species 104: NEOC5H10OOH - species[104] = -6.05220938e-01 * logT + 7.95912576e-02 * T - - 3.11882856e-05 * T2 + 8.46313207e-09 * T3 - - 1.05645276e-12 * T4 + 3.22696177e+01; - // species 109: BC8H17 - species[109] = -3.09104262e+00 * logT + 1.02318896e-01 * T - - 3.42429437e-05 * T2 + 7.67279800e-09 * T3 - - 7.67532700e-13 * T4 + 4.31173932e+01; - // species 114: AC8H17O2 - species[114] = -1.78614072e+00 * logT + 1.14754903e-01 * T - - 4.25302359e-05 * T2 + 1.11346978e-08 * T3 - - 1.36293307e-12 * T4 + 4.00275514e+01; - // species 117: DC8H17O2 - species[117] = -1.78614072e+00 * logT + 1.14754903e-01 * T - - 4.25302359e-05 * T2 + 1.11346978e-08 * T3 - - 1.36293307e-12 * T4 + 3.89304200e+01; - // species 131: AC8H16OOH-BO2 - species[131] = -1.29316549e+00 * logT + 1.32762515e-01 * T - - 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - - 1.96744220e-12 * T4 + 4.15232002e+01; - // species 132: BC8H16OOH-AO2 - species[132] = -1.29316549e+00 * logT + 1.32762515e-01 * T - - 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - - 1.96744220e-12 * T4 + 4.15232002e+01; - // species 133: BC8H16OOH-DO2 - species[133] = -1.29316549e+00 * logT + 1.32762515e-01 * T - - 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - - 1.96744220e-12 * T4 + 4.04260689e+01; - // species 135: DC8H16OOH-BO2 - species[135] = -1.29316549e+00 * logT + 1.32762515e-01 * T - - 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - - 1.96744220e-12 * T4 + 4.04260689e+01; - // species 137: IC8KETBA - species[137] = -3.65722567e+00 * logT + 1.27159677e-01 * T - - 5.03663110e-05 * T2 + 1.37789314e-08 * T3 - - 1.73096644e-12 * T4 + 5.13886594e+01; - // species 138: IC8KETBD - species[138] = -3.65722567e+00 * logT + 1.27159677e-01 * T - - 5.03663110e-05 * T2 + 1.37789314e-08 * T3 - - 1.73096644e-12 * T4 + 5.09810097e+01; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + species[39] = +8.35352246e+00 * logT - 4.08739727e-03 * T + + 1.82108977e-05 * T2 - 9.08192377e-09 * T3 + + 1.51610067e-12 * T4 - 1.05948346e+01; } else { - // species 32: C2H5O - species[32] = +8.23717244e+00 * logT + 1.10885879e-02 * T - - 1.89404186e-06 * T2 + 1.95871158e-10 * T3 - - 8.51782222e-15 * T4 - 1.93190543e+01; - // species 37: C2H3CHO - species[37] = +1.04184959e+01 * logT + 9.48963321e-03 * T - - 1.64655265e-06 * T2 + 1.72093068e-10 * T3 - - 7.53968227e-15 * T4 - 3.07235061e+01; - // species 59: IC4H7 - species[59] = +1.16382753e+01 * logT + 1.57681299e-02 * T - - 2.69269429e-06 * T2 + 2.78390976e-10 * T3 - - 1.21035271e-14 * T4 - 3.90259890e+01; - // species 82: CC5H10 - species[82] = +1.46491909e+01 * logT + 2.25422061e-02 * T - - 3.86026501e-06 * T2 + 3.99862013e-10 * T3 - - 1.74079436e-14 * T4 - 5.42252285e+01; - // species 89: CC6H12 - species[89] = +1.72953713e+01 * logT + 2.74904466e-02 * T - - 4.71106936e-06 * T2 + 4.88214097e-10 * T3 - - 2.12606893e-14 * T4 - 6.72858572e+01; - // species 104: NEOC5H10OOH - species[104] = +2.25938496e+01 * logT + 2.26535559e-02 * T - - 3.93522196e-06 * T2 + 4.11621537e-10 * T3 - - 1.80437368e-14 * T4 - 9.13887696e+01; - // species 109: BC8H17 - species[109] = +2.64569179e+01 * logT + 3.55420752e-02 * T - - 6.02604920e-06 * T2 + 6.20297857e-10 * T3 - - 2.68929735e-14 * T4 - 1.16245511e+02; - // species 114: AC8H17O2 - species[114] = +3.02815958e+01 * logT + 3.78729072e-02 * T - - 6.52341915e-06 * T2 + 6.78414043e-10 * T3 - - 2.96178168e-14 * T4 - 1.31647036e+02; - // species 117: DC8H17O2 - species[117] = +3.02815958e+01 * logT + 3.78729072e-02 * T - - 6.52341915e-06 * T2 + 6.78414043e-10 * T3 - - 2.96178168e-14 * T4 - 1.32744167e+02; - // species 131: AC8H16OOH-BO2 - species[131] = +3.68372436e+01 * logT + 3.70741924e-02 * T - - 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - - 2.95728640e-14 * T4 - 1.61072392e+02; - // species 132: BC8H16OOH-AO2 - species[132] = +3.68372436e+01 * logT + 3.70741924e-02 * T - - 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - - 2.95728640e-14 * T4 - 1.61072392e+02; - // species 133: BC8H16OOH-DO2 - species[133] = +3.68372436e+01 * logT + 3.70741924e-02 * T - - 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - - 2.95728640e-14 * T4 - 1.62169524e+02; - // species 135: DC8H16OOH-BO2 - species[135] = +3.68372436e+01 * logT + 3.70741924e-02 * T - - 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - - 2.95728640e-14 * T4 - 1.62169524e+02; - // species 137: IC8KETBA - species[137] = +3.36880261e+01 * logT + 3.51530815e-02 * T - - 6.12248160e-06 * T2 + 6.41530763e-10 * T3 - - 2.81564825e-14 * T4 - 1.47550024e+02; - // species 138: IC8KETBD - species[138] = +3.36880261e+01 * logT + 3.51530815e-02 * T - - 6.12248160e-06 * T2 + 6.41530763e-10 * T3 - - 2.81564825e-14 * T4 - 1.47957674e+02; + // species 39: C2H5CO + species[39] = +1.00147418e+01 * logT + 1.61527961e-02 * T - + 3.31488061e-06 * T2 + 3.84302223e-10 * T3 - + 1.80315864e-14 * T4 - 2.88570933e+01; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = -1.62965122e+00 * logT + 2.93455486e-02 * T - - 1.21868775e-05 * T2 + 3.35074417e-09 * T3 - - 4.03147590e-13 * T4 + 3.22782741e+01; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + species[18] = +3.80497590e+00 * logT + 9.80784660e-03 * T - + 1.95470312e-07 * T2 - 7.43575340e-10 * T3 + + 1.60827705e-13 * T4 + 7.81789100e+00; } else { - // species 34: C2H3O1-2 - species[34] = +6.88486471e+00 * logT + 6.94720501e-03 * T - - 1.11607349e-06 * T2 + 1.10730256e-10 * T3 - - 4.67811387e-15 * T4 - 1.23842570e+01; + // species 18: CH3O2 + species[18] = +6.34718801e+00 * logT + 7.92089358e-03 * T - + 1.38300957e-06 * T2 + 1.45120210e-10 * T3 - + 6.37461905e-15 * T4 - 7.42552545e+00; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = +1.24527408e+00 * logT + 2.99760255e-02 * T - - 7.00133305e-06 * T2 + 7.21511707e-10 * T3 + - 3.19093237e-14 * T4 + 2.03682615e+01; - // species 44: C3H5-T - species[44] = +2.17916644e+00 * logT + 2.03826623e-02 * T - - 3.95706917e-06 * T2 + 1.58968729e-10 * T3 + - 6.75996340e-14 * T4 + 1.48785684e+01; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + species[17] = +2.83880024e+00 * logT + 1.86096249e-02 * T - + 4.24082706e-06 * T2 + 3.34624837e-10 * T3 + + 4.29031072e-14 * T4 + 1.16092433e+01; } else { - // species 35: CH3COCH3 - species[35] = +9.62674379e+00 * logT + 1.45519245e-02 * T - - 2.48874728e-06 * T2 + 2.57598197e-10 * T3 - - 1.12091791e-14 * T4 - 2.61613449e+01; - // species 44: C3H5-T - species[44] = +7.37492443e+00 * logT + 1.17510061e-02 * T - - 2.00010642e-06 * T2 + 2.06315798e-10 * T3 - - 8.95537545e-15 * T4 - 1.43478655e+01; + // species 17: CH3O2H + species[17] = +8.80409289e+00 * logT + 8.09427218e-03 * T - + 1.42921637e-06 * T2 + 1.51123251e-10 * T3 - + 6.67451767e-15 * T4 - 2.17000591e+01; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +1.22337251e+00 * logT + 3.24546742e-02 * T - - 1.06771259e-05 * T2 + 2.32259245e-09 * T3 - - 2.24790075e-13 * T4 + 2.05537233e+01; - // species 41: C3H6 - species[41] = +3.94615444e-01 * logT + 2.89107662e-02 * T - - 7.74434040e-06 * T2 + 1.29604736e-09 * T3 - - 8.44725880e-14 * T4 + 2.19003736e+01; - // species 52: IC3H7O2 - species[52] = +1.49941639e+00 * logT + 4.43081205e-02 * T - - 1.61207228e-05 * T2 + 4.32290453e-09 * T3 - - 5.58426423e-13 * T4 + 2.02336490e+01; - // species 58: IC4H8 - species[58] = +9.38433173e-01 * logT + 3.90547287e-02 * T - - 1.08218574e-05 * T2 + 1.95755692e-09 * T3 - - 1.53608870e-13 * T4 + 1.98337802e+01; - // species 60: TC4H9O2 - species[60] = +1.08742583e+00 * logT + 5.82780709e-02 * T - - 2.16646349e-05 * T2 + 5.89641783e-09 * T3 - - 7.66924015e-13 * T4 + 2.01871963e+01; - // species 62: IC4H8O2H-I - species[62] = +9.94784793e-01 * logT + 5.89212240e-02 * T - - 2.12601112e-05 * T2 + 5.37901913e-09 * T3 - - 6.39762255e-13 * T4 + 2.58950880e+01; + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + species[13] = +3.96059309e+00 * logT + 1.06002279e-02 * T - + 2.62856675e-06 * T2 + 3.39055753e-10 * T3 - + 7.18719005e-15 * T4 + 1.17807483e+01; } else { - // species 36: CH3COCH2 - species[36] = +1.08892477e+01 * logT + 1.11540675e-02 * T - - 1.92758393e-06 * T2 + 2.00944683e-10 * T3 - - 8.78833623e-15 * T4 - 3.18043322e+01; - // species 41: C3H6 - species[41] = +8.01595958e+00 * logT + 1.37023634e-02 * T - - 2.33124867e-06 * T2 + 2.40418134e-10 * T3 - - 1.04342532e-14 * T4 - 2.00160668e+01; - // species 52: IC3H7O2 - species[52] = +1.32493493e+01 * logT + 1.64082190e-02 * T - - 2.83716031e-06 * T2 + 2.95778780e-10 * T3 - - 1.29340384e-14 * T4 - 4.29066213e+01; - // species 58: IC4H8 - species[58] = +1.12258330e+01 * logT + 1.81795798e-02 * T - - 3.10174296e-06 * T2 + 3.20481486e-10 * T3 - - 1.39272014e-14 * T4 - 3.66411888e+01; - // species 60: TC4H9O2 - species[60] = +1.67061556e+01 * logT + 2.07327780e-02 * T - - 3.58798085e-06 * T2 + 3.74274910e-10 * T3 - - 1.63735346e-14 * T4 - 6.35558608e+01; - // species 62: IC4H8O2H-I - species[62] = +1.80246456e+01 * logT + 1.93668264e-02 * T - - 3.37338248e-06 * T2 + 3.53467097e-10 * T3 - - 1.55126611e-14 * T4 - 6.57629693e+01; + // species 13: O2CHO + species[13] = +7.24075139e+00 * logT + 4.63312951e-03 * T - + 8.18469975e-07 * T2 + 8.65688977e-11 * T3 - + 3.82411747e-15 * T4 - 6.49547212e+00; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +1.36242013e+00 * logT + 3.15273972e-02 * T - - 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - - 7.19928825e-13 * T4 + 1.72626546e+01; + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + species[29] = +2.52884150e+00 * logT + 1.37152173e-02 * T - + 2.14303738e-06 * T2 - 2.57228093e-10 * T3 + + 1.20959095e-13 * T4 + 1.40340315e+01; + // species 53: C3KET21 + species[53] = +4.55686367e+00 * logT + 3.57076837e-02 * T - + 9.73560270e-06 * T2 + 1.56898477e-09 * T3 - + 9.24384518e-14 * T4 + 9.97761694e+00; } else { - // species 38: C2H3CO - species[38] = +9.37467676e+00 * logT + 7.91296900e-03 * T - - 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - - 5.92447452e-15 * T4 - 2.40892696e+01; + // species 29: CH3CO + species[29] = +6.56682466e+00 * logT + 7.55308669e-03 * T - + 1.29983392e-06 * T2 + 1.35111665e-10 * T3 - + 5.89690410e-15 * T4 - 8.83301965e+00; + // species 53: C3KET21 + species[53] = +1.56377776e+01 * logT + 1.44059342e-02 * T - + 2.54404041e-06 * T2 + 2.69025373e-10 * T3 - + 1.18823913e-14 * T4 - 5.13105869e+01; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = +8.35352246e+00 * logT - 4.08739727e-03 * T + - 1.82108977e-05 * T2 - 9.08192377e-09 * T3 + - 1.51610067e-12 * T4 - 1.05948346e+01; + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + species[57] = +3.04300181e+00 * logT + 2.91276259e-02 * T - + 2.00693393e-06 * T2 - 1.63424658e-09 * T3 + + 4.10037228e-13 * T4 + 1.21127351e+01; + // species 78: CH2CCH2OH + species[78] = +2.88422544e+00 * logT + 2.42428071e-02 * T - + 5.70761340e-06 * T2 + 5.72584447e-10 * T3 + + 3.55443635e-14 * T4 + 1.52102335e+01; } else { - // species 39: C2H5CO - species[39] = +1.00147418e+01 * logT + 1.61527961e-02 * T - - 3.31488061e-06 * T2 + 3.84302223e-10 * T3 - - 1.80315864e-14 * T4 - 2.88570933e+01; + // species 57: TC4H9 + species[57] = +1.05855083e+01 * logT + 2.11892055e-02 * T - + 3.65834180e-06 * T2 + 3.80987243e-10 * T3 - + 1.66474709e-14 * T4 - 3.20671258e+01; + // species 78: CH2CCH2OH + species[78] = +9.70702027e+00 * logT + 1.13972660e-02 * T - + 1.88996981e-06 * T2 + 1.91736426e-10 * T3 - + 8.23072813e-15 * T4 - 2.25012933e+01; } // species with midpoint at T=1373 kelvin @@ -10151,163 +9585,148 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.23044688e-14 * T4 - 1.91980850e+01; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - species[42] = -5.29131958e-01 * logT + 3.34559100e-02 * T - - 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - - 4.33145850e-13 * T4 + 2.46172315e+01; - // species 63: TC4H9O - species[63] = -5.32084074e-01 * logT + 5.71613469e-02 * T - - 2.10088614e-05 * T2 + 5.45818083e-09 * T3 - - 6.60311750e-13 * T4 + 2.62776957e+01; - // species 73: IC3H5CO - species[73] = +1.85097069e+00 * logT + 4.18855846e-02 * T - - 1.81276866e-05 * T2 + 5.52302197e-09 * T3 - - 7.64627115e-13 * T4 + 1.53014433e+01; - // species 75: IC3H6CO - species[75] = +2.28039055e+00 * logT + 4.17016989e-02 * T - - 1.62544831e-05 * T2 + 4.57478063e-09 * T3 - - 6.01432830e-13 * T4 + 1.38187714e+01; - // species 106: TC4H9CO - species[106] = -9.77833363e-01 * logT + 6.40573484e-02 * T - - 2.33204434e-05 * T2 + 5.73808940e-09 * T3 - - 6.39203263e-13 * T4 + 3.05727393e+01; - // species 113: JC8H16 - species[113] = -3.31862122e+00 * logT + 1.04315305e-01 * T - - 3.82381506e-05 * T2 + 9.73897397e-09 * T3 - - 1.14228465e-12 * T4 + 4.14548253e+01; + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + species[28] = +1.77060035e+00 * logT + 1.84475161e-02 * T - + 3.62069081e-06 * T2 + 7.81215203e-11 * T3 + + 8.38859728e-14 * T4 + 1.65023437e+01; } else { - // species 42: C3H5-A - species[42] = +8.45883958e+00 * logT + 1.12695483e-02 * T - - 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - - 8.59795075e-15 * T4 - 2.32704266e+01; - // species 63: TC4H9O - species[63] = +1.50819361e+01 * logT + 1.94454128e-02 * T - - 3.30666805e-06 * T2 + 3.40930533e-10 * T3 - - 1.47949232e-14 * T4 - 5.71658947e+01; - // species 73: IC3H5CO - species[73] = +1.30667437e+01 * logT + 1.16704244e-02 * T - - 1.99553262e-06 * T2 + 2.06499383e-10 * T3 - - 8.98370622e-15 * T4 - 4.35803090e+01; - // species 75: IC3H6CO - species[75] = +1.32548232e+01 * logT + 1.40142787e-02 * T - - 2.39455107e-06 * T2 + 2.47641447e-10 * T3 - - 1.07684391e-14 * T4 - 4.44810221e+01; - // species 106: TC4H9CO - species[106] = +1.79864364e+01 * logT + 1.94014364e-02 * T - - 3.33357935e-06 * T2 + 3.46198820e-10 * T3 - - 1.51016143e-14 * T4 - 7.10669249e+01; - // species 113: JC8H16 - species[113] = +2.60101527e+01 * logT + 3.39703243e-02 * T - - 5.77112255e-06 * T2 + 5.94742713e-10 * T3 - - 2.58030500e-14 * T4 - 1.15359195e+02; + // species 28: CH3CHO + species[28] = +6.98518866e+00 * logT + 9.67897787e-03 * T - + 1.65920977e-06 * T2 + 1.72008634e-10 * T3 - + 7.49314758e-15 * T4 - 1.27484852e+01; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +1.32807335e+00 * logT + 2.53107914e-02 * T - - 7.57652195e-06 * T2 + 1.58115188e-09 * T3 - - 1.56166521e-13 * T4 + 1.83328787e+01; - // species 64: TC4H9O2H - species[64] = +1.14505932e-01 * logT + 6.71507854e-02 * T - - 2.57789205e-05 * T2 + 7.00854550e-09 * T3 - - 8.91167560e-13 * T4 + 2.40011030e+01; - // species 71: IC4H6OH - species[71] = +8.63371227e-01 * logT + 4.68711282e-02 * T - - 1.71790170e-05 * T2 + 4.43436840e-09 * T3 - - 5.34787438e-13 * T4 + 2.29075523e+01; - // species 84: CC5H9-B - species[84] = -1.34298383e+00 * logT + 5.40081867e-02 * T - - 1.69628049e-05 * T2 + 3.61345183e-09 * T3 - - 3.52686717e-13 * T4 + 3.15398815e+01; - // species 98: YC7H15O2 - species[98] = -1.76194227e-01 * logT + 9.72567634e-02 * T - - 3.55417892e-05 * T2 + 9.34956553e-09 * T3 - - 1.16719476e-12 * T4 + 3.08813371e+01; - // species 110: CC8H17 - species[110] = -9.73159697e-02 * logT + 8.92653724e-02 * T - - 2.56436907e-05 * T2 + 4.58801760e-09 * T3 - - 3.19470990e-13 * T4 + 2.89791898e+01; - // species 121: AC8H16OOH-B - species[121] = -2.06912730e+00 * logT + 1.16142139e-01 * T - - 4.22013364e-05 * T2 + 1.03563133e-08 * T3 - - 1.14970076e-12 * T4 + 4.40292848e+01; - // species 127: DC8H16OOH-B - species[127] = -2.06912730e+00 * logT + 1.16142139e-01 * T - - 4.22013364e-05 * T2 + 1.03563133e-08 * T3 - - 1.14970076e-12 * T4 + 4.29321534e+01; - // species 140: IC3H7COC3H6-T - species[140] = -6.60479235e-01 * logT + 8.38430170e-02 * T - - 2.89674472e-05 * T2 + 7.00791380e-09 * T3 - - 7.97400577e-13 * T4 + 3.22077356e+01; + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO + species[12] = +2.42464726e+00 * logT + 2.19706380e-02 * T - + 8.43527730e-06 * T2 + 2.08537398e-09 * T3 - + 2.27911461e-13 * T4 + 1.75027796e+01; + // species 79: BC5H11 + species[79] = +2.35820469e+00 * logT + 4.30754444e-02 * T - + 7.15077445e-06 * T2 - 3.48039010e-10 * T3 + + 2.65261647e-13 * T4 + 1.81181461e+01; } else { - // species 43: C3H5-S - species[43] = +7.88765879e+00 * logT + 1.13012591e-02 * T - - 1.92106565e-06 * T2 + 1.97994226e-10 * T3 - - 8.58917937e-15 * T4 - 1.74291589e+01; - // species 64: TC4H9O2H - species[64] = +1.91617041e+01 * logT + 2.09157249e-02 * T - - 3.63673411e-06 * T2 + 3.80603297e-10 * T3 - - 1.66894284e-14 * T4 - 7.78230874e+01; - // species 71: IC4H6OH - species[71] = +1.40310926e+01 * logT + 1.55317541e-02 * T - - 2.66377481e-06 * T2 + 2.76261967e-10 * T3 - - 1.20386314e-14 * T4 - 4.76555306e+01; - // species 84: CC5H9-B - species[84] = +1.37488177e+01 * logT + 2.12968668e-02 * T - - 3.65833553e-06 * T2 + 3.79759033e-10 * T3 - - 1.65580723e-14 * T4 - 5.04875121e+01; - // species 98: YC7H15O2 - species[98] = +2.63777368e+01 * logT + 3.40995934e-02 * T - - 5.88592740e-06 * T2 + 6.12939333e-10 * T3 - - 2.67833013e-14 * T4 - 1.11594572e+02; - // species 110: CC8H17 - species[110] = +2.51497158e+01 * logT + 3.71096845e-02 * T - - 6.34272415e-06 * T2 + 6.56244763e-10 * T3 - - 2.85484735e-14 * T4 - 1.09056834e+02; - // species 121: AC8H16OOH-B - species[121] = +3.25510943e+01 * logT + 3.47986732e-02 * T - - 5.92222950e-06 * T2 + 6.11386260e-10 * T3 - - 2.65658137e-14 * T4 - 1.41568260e+02; - // species 127: DC8H16OOH-B - species[127] = +3.25510943e+01 * logT + 3.47986732e-02 * T - - 5.92222950e-06 * T2 + 6.11386260e-10 * T3 - - 2.65658137e-14 * T4 - 1.42665392e+02; - // species 140: IC3H7COC3H6-T - species[140] = +2.30231691e+01 * logT + 2.97793536e-02 * T - - 5.14683665e-06 * T2 + 5.36474617e-10 * T3 - - 2.34582645e-14 * T4 - 9.55768500e+01; + // species 12: HO2CHO + species[12] = +9.87503878e+00 * logT + 4.64663708e-03 * T - + 8.36152610e-07 * T2 + 8.95414710e-11 * T3 - + 3.98988080e-15 * T4 - 2.24939155e+01; + // species 79: BC5H11 + species[79] = +1.38978149e+01 * logT + 2.54963909e-02 * T - + 4.39066078e-06 * T2 + 4.56481637e-10 * T3 - + 1.99232255e-14 * T4 - 4.73886894e+01; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + species[9] = +2.57930490e+00 * logT + 8.24684987e-03 * T - + 3.21358024e-06 * T2 + 8.48790080e-10 * T3 - + 1.03007611e-13 * T4 + 8.81141041e+00; + // species 49: C3H5O + species[49] = +1.19822582e+00 * logT + 3.05579837e-02 * T - + 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - + 1.04963640e-13 * T4 + 2.15566221e+01; + } else { + // species 9: CO2 + species[9] = +5.18953018e+00 * logT + 2.06006476e-03 * T - + 3.66787662e-07 * T2 + 3.90014580e-11 * T3 - + 1.72932304e-15 * T4 - 5.18289303e+00; + // species 49: C3H5O + species[49] = +1.02551752e+01 * logT + 1.14983720e-02 * T - + 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - + 8.46394807e-15 * T4 - 2.77655042e+01; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + species[55] = +8.49159986e-01 * logT + 3.82085320e-02 * T - + 7.48133985e-06 * T2 + 6.81664037e-11 * T3 + + 2.06063609e-13 * T4 + 2.44466606e+01; + } else { + // species 55: SC4H9 + species[55] = +1.16934304e+01 * logT + 1.96402287e-02 * T - + 3.32653259e-06 * T2 + 3.42106317e-10 * T3 - + 1.48206574e-14 * T4 - 3.61626672e+01; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + species[35] = +1.24527408e+00 * logT + 2.99760255e-02 * T - + 7.00133305e-06 * T2 + 7.21511707e-10 * T3 + + 3.19093237e-14 * T4 + 2.03682615e+01; + // species 44: C3H5-T + species[44] = +2.17916644e+00 * logT + 2.03826623e-02 * T - + 3.95706917e-06 * T2 + 1.58968729e-10 * T3 + + 6.75996340e-14 * T4 + 1.48785684e+01; + } else { + // species 35: CH3COCH3 + species[35] = +9.62674379e+00 * logT + 1.45519245e-02 * T - + 2.48874728e-06 * T2 + 2.57598197e-10 * T3 - + 1.12091791e-14 * T4 - 2.61613449e+01; + // species 44: C3H5-T + species[44] = +7.37492443e+00 * logT + 1.17510061e-02 * T - + 2.00010642e-06 * T2 + 2.06315798e-10 * T3 - + 8.95537545e-15 * T4 - 1.43478655e+01; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - species[45] = +3.02973000e+00 * logT + 1.49896100e-02 * T - - 6.99250000e-07 * T2 - 1.32320633e-09 * T3 + - 3.47054250e-13 * T4 + 8.00459400e+00; - // species 46: C3H4-A - species[46] = +2.53983100e+00 * logT + 1.63343700e-02 * T - - 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + - 4.32282750e-13 * T4 + 9.93570200e+00; - // species 54: CH3CHCO - species[54] = +1.48380119e+00 * logT + 3.22203013e-02 * T - - 1.35125016e-05 * T2 + 4.01663880e-09 * T3 - - 5.45914828e-13 * T4 + 1.71552068e+01; + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + species[23] = +4.78623203e-02 * logT + 2.40569127e-02 * T - + 5.75779560e-06 * T2 + 8.28887460e-10 * T3 - + 4.45859860e-14 * T4 + 2.06544071e+01; } else { - // species 45: C3H4-P - species[45] = +9.76810200e+00 * logT + 5.21915100e-03 * T - - 1.87657000e-07 * T2 - 9.97397000e-11 * T3 + - 1.27696950e-14 * T4 - 3.02067800e+01; - // species 46: C3H4-A - species[46] = +9.77625600e+00 * logT + 5.30213800e-03 * T - - 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + - 1.27239525e-14 * T4 - 3.07706100e+01; - // species 54: CH3CHCO - species[54] = +1.00219123e+01 * logT + 9.56966300e-03 * T - - 1.63110822e-06 * T2 + 1.68410569e-10 * T3 - - 7.31483142e-15 * T4 - 2.77829973e+01; + // species 23: C2H6 + species[23] = +6.05972630e+00 * logT + 1.30382837e-02 * T - + 2.24051971e-06 * T2 + 2.32587365e-10 * T3 - + 1.01401588e-14 * T4 - 1.28608001e+01; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + species[70] = +1.69099899e+00 * logT + 4.27168891e-02 * T - + 1.24640847e-05 * T2 + 2.33653841e-09 * T3 - + 1.80815707e-13 * T4 + 1.99500833e+01; + // species 92: YC7H15 + species[92] = +1.30897106e+00 * logT + 6.96136442e-02 * T - + 1.65575028e-05 * T2 + 1.94296085e-09 * T3 + + 8.86068285e-15 * T4 + 2.45658235e+01; + } else { + // species 70: IC4H7OH + species[70] = +1.35043419e+01 * logT + 1.78646968e-02 * T - + 2.99652185e-06 * T2 + 3.06239214e-10 * T3 - + 1.32108826e-14 * T4 - 4.44645715e+01; + // species 92: YC7H15 + species[92] = +2.04581471e+01 * logT + 3.43076361e-02 * T - + 5.90513175e-06 * T2 + 6.13765370e-10 * T3 - + 2.67834515e-14 * T4 - 8.18212264e+01; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + species[68] = +2.39424426e+00 * logT + 6.76572549e-02 * T - + 2.58541841e-05 * T2 + 7.02653470e-09 * T3 - + 8.99900933e-13 * T4 + 2.25029839e+01; + // species 81: BC5H10 + species[81] = +1.20274147e+00 * logT + 4.78872107e-02 * T - + 1.24072383e-05 * T2 + 1.91171452e-09 * T3 - + 9.78166712e-14 * T4 + 2.01592579e+01; + } else { + // species 68: IC4H8OOH-IO2 + species[68] = +2.18969581e+01 * logT + 2.09637874e-02 * T - + 3.67332450e-06 * T2 + 3.86421980e-10 * T3 - + 1.70056353e-14 * T4 - 8.20540807e+01; + // species 81: BC5H10 + species[81] = +1.39945443e+01 * logT + 2.29446582e-02 * T - + 3.91297077e-06 * T2 + 4.04200767e-10 * T3 - + 1.75629614e-14 * T4 - 5.04083848e+01; } // species with midpoint at T=1386 kelvin @@ -10347,38 +9766,240 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.36586297e-14 * T4 - 6.82486667e+01; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +8.49159986e-01 * logT + 3.82085320e-02 * T - - 7.48133985e-06 * T2 + 6.81664037e-11 * T3 + - 2.06063609e-13 * T4 + 2.44466606e+01; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + species[24] = +1.32730217e+00 * logT + 1.76656753e-02 * T - + 3.07463279e-06 * T2 - 1.00381155e-10 * T3 + + 1.09654444e-13 * T4 + 1.71789216e+01; + // species 33: C2H5O2 + species[33] = +2.58630333e+00 * logT + 2.61836362e-02 * T - + 8.41530965e-06 * T2 + 2.02916432e-09 * T3 - + 2.39325510e-13 * T4 + 1.50486289e+01; + // species 61: IC4H9O2 + species[61] = +1.21434293e+00 * logT + 5.45388311e-02 * T - + 1.83500797e-05 * T2 + 4.47103473e-09 * T3 - + 5.29354482e-13 * T4 + 2.34153048e+01; + // species 69: IC4KETII + species[69] = +1.15501614e+00 * logT + 6.10622345e-02 * T - + 2.24855662e-05 * T2 + 5.68382180e-09 * T3 - + 6.64871505e-13 * T4 + 2.69612235e+01; } else { - // species 55: SC4H9 - species[55] = +1.16934304e+01 * logT + 1.96402287e-02 * T - - 3.32653259e-06 * T2 + 3.42106317e-10 * T3 - - 1.48206574e-14 * T4 - 3.61626672e+01; + // species 24: C2H5 + species[24] = +5.88784390e+00 * logT + 1.03076793e-02 * T - + 1.73422198e-06 * T2 + 1.77499752e-10 * T3 - + 7.66281627e-15 * T4 - 8.49651771e+00; + // species 33: C2H5O2 + species[33] = +8.77641329e+00 * logT + 1.18767163e-02 * T - + 1.93841525e-06 * T2 + 1.94403585e-10 * T3 - + 8.27516810e-15 * T4 - 1.83119972e+01; + // species 61: IC4H9O2 + species[61] = +1.59741221e+01 * logT + 2.13534740e-02 * T - + 3.69500552e-06 * T2 + 3.85414703e-10 * T3 - + 1.68602012e-14 * T4 - 5.65302409e+01; + // species 69: IC4KETII + species[69] = +1.95143059e+01 * logT + 1.82377395e-02 * T - + 3.19454303e-06 * T2 + 3.36005237e-10 * T3 - + 1.47860088e-14 * T4 - 7.17167584e+01; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +3.04300181e+00 * logT + 2.91276259e-02 * T - - 2.00693393e-06 * T2 - 1.63424658e-09 * T3 + - 4.10037228e-13 * T4 + 1.21127351e+01; - // species 78: CH2CCH2OH - species[78] = +2.88422544e+00 * logT + 2.42428071e-02 * T - - 5.70761340e-06 * T2 + 5.72584447e-10 * T3 + - 3.55443635e-14 * T4 + 1.52102335e+01; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + species[36] = +1.22337251e+00 * logT + 3.24546742e-02 * T - + 1.06771259e-05 * T2 + 2.32259245e-09 * T3 - + 2.24790075e-13 * T4 + 2.05537233e+01; + // species 41: C3H6 + species[41] = +3.94615444e-01 * logT + 2.89107662e-02 * T - + 7.74434040e-06 * T2 + 1.29604736e-09 * T3 - + 8.44725880e-14 * T4 + 2.19003736e+01; + // species 52: IC3H7O2 + species[52] = +1.49941639e+00 * logT + 4.43081205e-02 * T - + 1.61207228e-05 * T2 + 4.32290453e-09 * T3 - + 5.58426423e-13 * T4 + 2.02336490e+01; + // species 58: IC4H8 + species[58] = +9.38433173e-01 * logT + 3.90547287e-02 * T - + 1.08218574e-05 * T2 + 1.95755692e-09 * T3 - + 1.53608870e-13 * T4 + 1.98337802e+01; + // species 60: TC4H9O2 + species[60] = +1.08742583e+00 * logT + 5.82780709e-02 * T - + 2.16646349e-05 * T2 + 5.89641783e-09 * T3 - + 7.66924015e-13 * T4 + 2.01871963e+01; + // species 62: IC4H8O2H-I + species[62] = +9.94784793e-01 * logT + 5.89212240e-02 * T - + 2.12601112e-05 * T2 + 5.37901913e-09 * T3 - + 6.39762255e-13 * T4 + 2.58950880e+01; + } else { + // species 36: CH3COCH2 + species[36] = +1.08892477e+01 * logT + 1.11540675e-02 * T - + 1.92758393e-06 * T2 + 2.00944683e-10 * T3 - + 8.78833623e-15 * T4 - 3.18043322e+01; + // species 41: C3H6 + species[41] = +8.01595958e+00 * logT + 1.37023634e-02 * T - + 2.33124867e-06 * T2 + 2.40418134e-10 * T3 - + 1.04342532e-14 * T4 - 2.00160668e+01; + // species 52: IC3H7O2 + species[52] = +1.32493493e+01 * logT + 1.64082190e-02 * T - + 2.83716031e-06 * T2 + 2.95778780e-10 * T3 - + 1.29340384e-14 * T4 - 4.29066213e+01; + // species 58: IC4H8 + species[58] = +1.12258330e+01 * logT + 1.81795798e-02 * T - + 3.10174296e-06 * T2 + 3.20481486e-10 * T3 - + 1.39272014e-14 * T4 - 3.66411888e+01; + // species 60: TC4H9O2 + species[60] = +1.67061556e+01 * logT + 2.07327780e-02 * T - + 3.58798085e-06 * T2 + 3.74274910e-10 * T3 - + 1.63735346e-14 * T4 - 6.35558608e+01; + // species 62: IC4H8O2H-I + species[62] = +1.80246456e+01 * logT + 1.93668264e-02 * T - + 3.37338248e-06 * T2 + 3.53467097e-10 * T3 - + 1.55126611e-14 * T4 - 6.57629693e+01; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 + species[20] = +3.43858162e+00 * logT + 4.07752664e-03 * T + + 1.59915497e-07 * T2 - 3.15889797e-10 * T3 + + 5.54570415e-14 * T4 + 2.52807406e+00; + // species 67: TC3H6CHO + species[67] = +1.87052762e+00 * logT + 4.14869677e-02 * T - + 1.33407850e-05 * T2 + 3.00510537e-09 * T3 - + 3.19676583e-13 * T4 + 1.66174178e+01; + // species 88: BC6H12 + species[88] = +6.61236759e-03 * logT + 6.41016647e-02 * T - + 1.92526009e-05 * T2 + 3.91994060e-09 * T3 - + 3.65545733e-13 * T4 + 2.76294362e+01; + // species 90: C5H10-2 + species[90] = -5.41560551e-01 * logT + 5.39629918e-02 * T - + 1.61754369e-05 * T2 + 3.25805346e-09 * T3 - + 2.96336670e-13 * T4 + 2.97142748e+01; + // species 91: IC4H7-I1 + species[91] = +1.87632434e+00 * logT + 3.54486107e-02 * T - + 1.06552475e-05 * T2 + 2.24466831e-09 * T3 - + 2.25791585e-13 * T4 + 1.62429161e+01; + // species 96: YC7H13-Y2 + species[96] = -3.06783292e-01 * logT + 7.20691145e-02 * T - + 2.10116958e-05 * T2 + 4.00166960e-09 * T3 - + 3.31513035e-13 * T4 + 2.80339431e+01; + // species 122: AC8H16OOH-C + species[122] = +1.37822561e+00 * logT + 1.01363546e-01 * T - + 3.26751497e-05 * T2 + 7.08289383e-09 * T3 - + 6.98631623e-13 * T4 + 2.77383760e+01; + // species 126: DC8H16OOH-C + species[126] = +1.37822561e+00 * logT + 1.01363546e-01 * T - + 3.26751497e-05 * T2 + 7.08289383e-09 * T3 - + 6.98631623e-13 * T4 + 2.73357589e+01; + } else { + // species 20: CH3 + species[20] = +3.51281376e+00 * logT + 5.11412613e-03 * T - + 8.38160250e-07 * T2 + 8.41650580e-11 * T3 - + 3.58257308e-15 * T4 + 1.62436112e+00; + // species 67: TC3H6CHO + species[67] = +1.31013047e+01 * logT + 1.66391865e-02 * T - + 2.84228812e-06 * T2 + 2.93936117e-10 * T3 - + 1.27822540e-14 * T4 - 4.42705813e+01; + // species 88: BC6H12 + species[88] = +1.73194968e+01 * logT + 2.73143455e-02 * T - + 4.66412702e-06 * T2 + 4.82212330e-10 * T3 - + 2.09654810e-14 * T4 - 6.67708402e+01; + // species 90: C5H10-2 + species[90] = +1.41109267e+01 * logT + 2.28348272e-02 * T - + 3.89313418e-06 * T2 + 4.02091637e-10 * T3 - + 1.74698996e-14 * T4 - 5.01601163e+01; + // species 91: IC4H7-I1 + species[91] = +1.10957600e+01 * logT + 1.57810049e-02 * T - + 2.69209807e-06 * T2 + 2.78120040e-10 * T3 - + 1.20850370e-14 * T4 - 3.40426822e+01; + // species 96: YC7H13-Y2 + species[96] = +1.96153468e+01 * logT + 3.07074105e-02 * T - + 5.27652340e-06 * T2 + 5.47819863e-10 * T3 - + 2.38874932e-14 * T4 - 8.09254914e+01; + // species 122: AC8H16OOH-C + species[122] = +3.07262781e+01 * logT + 3.73278652e-02 * T - + 6.45855420e-06 * T2 + 6.73723073e-10 * T3 - + 2.94762857e-14 * T4 - 1.31584073e+02; + // species 126: DC8H16OOH-C + species[126] = +3.07262781e+01 * logT + 3.73278652e-02 * T - + 6.45855420e-06 * T2 + 6.73723073e-10 * T3 - + 2.94762857e-14 * T4 - 1.31986690e+02; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + species[43] = +1.32807335e+00 * logT + 2.53107914e-02 * T - + 7.57652195e-06 * T2 + 1.58115188e-09 * T3 - + 1.56166521e-13 * T4 + 1.83328787e+01; + // species 64: TC4H9O2H + species[64] = +1.14505932e-01 * logT + 6.71507854e-02 * T - + 2.57789205e-05 * T2 + 7.00854550e-09 * T3 - + 8.91167560e-13 * T4 + 2.40011030e+01; + // species 71: IC4H6OH + species[71] = +8.63371227e-01 * logT + 4.68711282e-02 * T - + 1.71790170e-05 * T2 + 4.43436840e-09 * T3 - + 5.34787438e-13 * T4 + 2.29075523e+01; + // species 84: CC5H9-B + species[84] = -1.34298383e+00 * logT + 5.40081867e-02 * T - + 1.69628049e-05 * T2 + 3.61345183e-09 * T3 - + 3.52686717e-13 * T4 + 3.15398815e+01; + // species 98: YC7H15O2 + species[98] = -1.76194227e-01 * logT + 9.72567634e-02 * T - + 3.55417892e-05 * T2 + 9.34956553e-09 * T3 - + 1.16719476e-12 * T4 + 3.08813371e+01; + // species 110: CC8H17 + species[110] = -9.73159697e-02 * logT + 8.92653724e-02 * T - + 2.56436907e-05 * T2 + 4.58801760e-09 * T3 - + 3.19470990e-13 * T4 + 2.89791898e+01; + // species 121: AC8H16OOH-B + species[121] = -2.06912730e+00 * logT + 1.16142139e-01 * T - + 4.22013364e-05 * T2 + 1.03563133e-08 * T3 - + 1.14970076e-12 * T4 + 4.40292848e+01; + // species 127: DC8H16OOH-B + species[127] = -2.06912730e+00 * logT + 1.16142139e-01 * T - + 4.22013364e-05 * T2 + 1.03563133e-08 * T3 - + 1.14970076e-12 * T4 + 4.29321534e+01; + // species 140: IC3H7COC3H6-T + species[140] = -6.60479235e-01 * logT + 8.38430170e-02 * T - + 2.89674472e-05 * T2 + 7.00791380e-09 * T3 - + 7.97400577e-13 * T4 + 3.22077356e+01; } else { - // species 57: TC4H9 - species[57] = +1.05855083e+01 * logT + 2.11892055e-02 * T - - 3.65834180e-06 * T2 + 3.80987243e-10 * T3 - - 1.66474709e-14 * T4 - 3.20671258e+01; - // species 78: CH2CCH2OH - species[78] = +9.70702027e+00 * logT + 1.13972660e-02 * T - - 1.88996981e-06 * T2 + 1.91736426e-10 * T3 - - 8.23072813e-15 * T4 - 2.25012933e+01; + // species 43: C3H5-S + species[43] = +7.88765879e+00 * logT + 1.13012591e-02 * T - + 1.92106565e-06 * T2 + 1.97994226e-10 * T3 - + 8.58917937e-15 * T4 - 1.74291589e+01; + // species 64: TC4H9O2H + species[64] = +1.91617041e+01 * logT + 2.09157249e-02 * T - + 3.63673411e-06 * T2 + 3.80603297e-10 * T3 - + 1.66894284e-14 * T4 - 7.78230874e+01; + // species 71: IC4H6OH + species[71] = +1.40310926e+01 * logT + 1.55317541e-02 * T - + 2.66377481e-06 * T2 + 2.76261967e-10 * T3 - + 1.20386314e-14 * T4 - 4.76555306e+01; + // species 84: CC5H9-B + species[84] = +1.37488177e+01 * logT + 2.12968668e-02 * T - + 3.65833553e-06 * T2 + 3.79759033e-10 * T3 - + 1.65580723e-14 * T4 - 5.04875121e+01; + // species 98: YC7H15O2 + species[98] = +2.63777368e+01 * logT + 3.40995934e-02 * T - + 5.88592740e-06 * T2 + 6.12939333e-10 * T3 - + 2.67833013e-14 * T4 - 1.11594572e+02; + // species 110: CC8H17 + species[110] = +2.51497158e+01 * logT + 3.71096845e-02 * T - + 6.34272415e-06 * T2 + 6.56244763e-10 * T3 - + 2.85484735e-14 * T4 - 1.09056834e+02; + // species 121: AC8H16OOH-B + species[121] = +3.25510943e+01 * logT + 3.47986732e-02 * T - + 5.92222950e-06 * T2 + 6.11386260e-10 * T3 - + 2.65658137e-14 * T4 - 1.41568260e+02; + // species 127: DC8H16OOH-B + species[127] = +3.25510943e+01 * logT + 3.47986732e-02 * T - + 5.92222950e-06 * T2 + 6.11386260e-10 * T3 - + 2.65658137e-14 * T4 - 1.42665392e+02; + // species 140: IC3H7COC3H6-T + species[140] = +2.30231691e+01 * logT + 2.97793536e-02 * T - + 5.14683665e-06 * T2 + 5.36474617e-10 * T3 - + 2.34582645e-14 * T4 - 9.55768500e+01; } // species with midpoint at T=1391 kelvin @@ -10418,91 +10039,182 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.98324784e-14 * T4 - 1.02028362e+02; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +2.39424426e+00 * logT + 6.76572549e-02 * T - - 2.58541841e-05 * T2 + 7.02653470e-09 * T3 - - 8.99900933e-13 * T4 + 2.25029839e+01; - // species 81: BC5H10 - species[81] = +1.20274147e+00 * logT + 4.78872107e-02 * T - - 1.24072383e-05 * T2 + 1.91171452e-09 * T3 - - 9.78166712e-14 * T4 + 2.01592579e+01; - } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.18969581e+01 * logT + 2.09637874e-02 * T - - 3.67332450e-06 * T2 + 3.86421980e-10 * T3 - - 1.70056353e-14 * T4 - 8.20540807e+01; - // species 81: BC5H10 - species[81] = +1.39945443e+01 * logT + 2.29446582e-02 * T - - 3.91297077e-06 * T2 + 4.04200767e-10 * T3 - - 1.75629614e-14 * T4 - 5.04083848e+01; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +1.69099899e+00 * logT + 4.27168891e-02 * T - - 1.24640847e-05 * T2 + 2.33653841e-09 * T3 - - 1.80815707e-13 * T4 + 1.99500833e+01; - // species 92: YC7H15 - species[92] = +1.30897106e+00 * logT + 6.96136442e-02 * T - - 1.65575028e-05 * T2 + 1.94296085e-09 * T3 + - 8.86068285e-15 * T4 + 2.45658235e+01; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + species[76] = +2.99117402e+00 * logT + 5.03349278e-02 * T - + 1.78140030e-05 * T2 + 4.46507180e-09 * T3 - + 5.27633523e-13 * T4 + 1.54537413e+01; + // species 93: XC7H14 + species[93] = -1.33081497e+00 * logT + 8.21082352e-02 * T - + 2.74561652e-05 * T2 + 6.47616493e-09 * T3 - + 7.22216355e-13 * T4 + 3.43549746e+01; + // species 94: YC7H14 + species[94] = -8.42232649e-01 * logT + 7.89798297e-02 * T - + 2.52287238e-05 * T2 + 5.63113493e-09 * T3 - + 5.93004967e-13 * T4 + 3.19096189e+01; + // species 95: XC7H13-Z + species[95] = -1.64635315e+00 * logT + 8.04509949e-02 * T - + 2.72445726e-05 * T2 + 6.46335900e-09 * T3 - + 7.20205955e-13 * T4 + 3.47109409e+01; + // species 103: NEOC5H11O2 + species[103] = -3.91775516e-01 * logT + 7.52300028e-02 * T - + 2.82893772e-05 * T2 + 7.55749520e-09 * T3 - + 9.46113425e-13 * T4 + 2.87221556e+01; + // species 134: CC8H16OOH-AO2 + species[134] = -6.84583036e-01 * logT + 1.31427913e-01 * T - + 5.32941935e-05 * T2 + 1.51490626e-08 * T3 - + 1.98532698e-12 * T4 + 3.67518862e+01; } else { - // species 70: IC4H7OH - species[70] = +1.35043419e+01 * logT + 1.78646968e-02 * T - - 2.99652185e-06 * T2 + 3.06239214e-10 * T3 - - 1.32108826e-14 * T4 - 4.44645715e+01; - // species 92: YC7H15 - species[92] = +2.04581471e+01 * logT + 3.43076361e-02 * T - - 5.90513175e-06 * T2 + 6.13765370e-10 * T3 - - 2.67834515e-14 * T4 - 8.18212264e+01; + // species 76: IC4H7OOH + species[76] = +1.69234564e+01 * logT + 1.78396769e-02 * T - + 3.07136640e-06 * T2 + 3.19298343e-10 * T3 - + 1.39359576e-14 * T4 - 5.94746070e+01; + // species 93: XC7H14 + species[93] = +2.10164030e+01 * logT + 3.15214597e-02 * T - + 5.40369735e-06 * T2 + 5.60133970e-10 * T3 - + 2.43973078e-14 * T4 - 8.63818785e+01; + // species 94: YC7H14 + species[94] = +2.05074323e+01 * logT + 3.19644167e-02 * T - + 5.48093890e-06 * T2 + 5.68212453e-10 * T3 - + 2.47509030e-14 * T4 - 8.39266561e+01; + // species 95: XC7H13-Z + species[95] = +2.06194069e+01 * logT + 2.98279790e-02 * T - + 5.12218420e-06 * T2 + 5.31589757e-10 * T3 - + 2.31739510e-14 * T4 - 8.54759101e+01; + // species 103: NEOC5H11O2 + species[103] = +2.05483317e+01 * logT + 2.46304650e-02 * T - + 4.25459394e-06 * T2 + 4.43297080e-10 * T3 - + 1.93782920e-14 * T4 - 8.32803718e+01; + // species 134: CC8H16OOH-AO2 + species[134] = +3.68128611e+01 * logT + 3.71302833e-02 * T - + 6.45831460e-06 * T2 + 6.76078250e-10 * T3 - + 2.96520863e-14 * T4 - 1.62468861e+02; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = +6.27183793e-01 * logT + 4.66780254e-02 * T - - 1.87215315e-05 * T2 + 5.27768473e-09 * T3 - - 6.84880388e-13 * T4 + 2.16034294e+01; - // species 105: TC4H9CHO - species[105] = -1.75588233e+00 * logT + 6.88741216e-02 * T - - 2.48580536e-05 * T2 + 6.09738833e-09 * T3 - - 6.80142335e-13 * T4 + 3.31334480e+01; - // species 107: IC8H18 - species[107] = -4.20868893e+00 * logT + 1.11440581e-01 * T - - 3.95673291e-05 * T2 + 9.74687473e-09 * T3 - - 1.10935798e-12 * T4 + 4.49521701e+01; - // species 108: AC8H17 - species[108] = -3.41944741e+00 * logT + 1.06803189e-01 * T - - 3.82705781e-05 * T2 + 9.51138940e-09 * T3 - - 1.09119662e-12 * T4 + 4.45471727e+01; - // species 111: DC8H17 - species[111] = -3.41944741e+00 * logT + 1.06803189e-01 * T - - 3.82705781e-05 * T2 + 9.51138940e-09 * T3 - - 1.09119662e-12 * T4 + 4.34500414e+01; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O + species[32] = +2.87429022e-01 * logT + 2.86500918e-02 * T - + 9.19285040e-06 * T2 + 2.01032060e-09 * T3 - + 2.01140661e-13 * T4 + 2.37513898e+01; + // species 37: C2H3CHO + species[37] = +2.92355162e-01 * logT + 3.54321417e-02 * T - + 1.47468162e-05 * T2 + 4.27000413e-09 * T3 - + 5.65360270e-13 * T4 + 2.28878280e+01; + // species 59: IC4H7 + species[59] = -7.20881697e-04 * logT + 4.36495730e-02 * T - + 1.58192938e-05 * T2 + 4.13283277e-09 * T3 - + 5.10945900e-13 * T4 + 2.33234340e+01; + // species 82: CC5H10 + species[82] = -1.83685605e+00 * logT + 6.07709466e-02 * T - + 2.10796288e-05 * T2 + 5.20346573e-09 * T3 - + 6.07856915e-13 * T4 + 3.45203543e+01; + // species 89: CC6H12 + species[89] = -1.31890347e+00 * logT + 6.85974519e-02 * T - + 2.19940837e-05 * T2 + 4.90973017e-09 * T3 - + 5.14486263e-13 * T4 + 3.36472333e+01; + // species 104: NEOC5H10OOH + species[104] = -6.05220938e-01 * logT + 7.95912576e-02 * T - + 3.11882856e-05 * T2 + 8.46313207e-09 * T3 - + 1.05645276e-12 * T4 + 3.22696177e+01; + // species 109: BC8H17 + species[109] = -3.09104262e+00 * logT + 1.02318896e-01 * T - + 3.42429437e-05 * T2 + 7.67279800e-09 * T3 - + 7.67532700e-13 * T4 + 4.31173932e+01; + // species 114: AC8H17O2 + species[114] = -1.78614072e+00 * logT + 1.14754903e-01 * T - + 4.25302359e-05 * T2 + 1.11346978e-08 * T3 - + 1.36293307e-12 * T4 + 4.00275514e+01; + // species 117: DC8H17O2 + species[117] = -1.78614072e+00 * logT + 1.14754903e-01 * T - + 4.25302359e-05 * T2 + 1.11346978e-08 * T3 - + 1.36293307e-12 * T4 + 3.89304200e+01; + // species 131: AC8H16OOH-BO2 + species[131] = -1.29316549e+00 * logT + 1.32762515e-01 * T - + 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - + 1.96744220e-12 * T4 + 4.15232002e+01; + // species 132: BC8H16OOH-AO2 + species[132] = -1.29316549e+00 * logT + 1.32762515e-01 * T - + 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - + 1.96744220e-12 * T4 + 4.15232002e+01; + // species 133: BC8H16OOH-DO2 + species[133] = -1.29316549e+00 * logT + 1.32762515e-01 * T - + 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - + 1.96744220e-12 * T4 + 4.04260689e+01; + // species 135: DC8H16OOH-BO2 + species[135] = -1.29316549e+00 * logT + 1.32762515e-01 * T - + 5.37018140e-05 * T2 + 1.51548296e-08 * T3 - + 1.96744220e-12 * T4 + 4.04260689e+01; + // species 137: IC8KETBA + species[137] = -3.65722567e+00 * logT + 1.27159677e-01 * T - + 5.03663110e-05 * T2 + 1.37789314e-08 * T3 - + 1.73096644e-12 * T4 + 5.13886594e+01; + // species 138: IC8KETBD + species[138] = -3.65722567e+00 * logT + 1.27159677e-01 * T - + 5.03663110e-05 * T2 + 1.37789314e-08 * T3 - + 1.73096644e-12 * T4 + 5.09810097e+01; } else { - // species 72: IC3H5CHO - species[72] = +1.36203958e+01 * logT + 1.37917192e-02 * T - - 2.36685059e-06 * T2 + 2.45551742e-10 * T3 - - 1.05024494e-14 * T4 - 4.73184531e+01; - // species 105: TC4H9CHO - species[105] = +1.84056359e+01 * logT + 2.15282423e-02 * T - - 3.69327765e-06 * T2 + 3.83139997e-10 * T3 - - 1.67000936e-14 * T4 - 7.49886911e+01; - // species 107: IC8H18 - species[107] = +2.71373590e+01 * logT + 3.79004890e-02 * T - - 6.47186790e-06 * T2 + 6.69201240e-10 * T3 - - 2.91001450e-14 * T4 - 1.23277495e+02; - // species 108: AC8H17 - species[108] = +2.67069782e+01 * logT + 3.57660601e-02 * T - - 6.10893520e-06 * T2 + 6.31788767e-10 * T3 - - 2.74769607e-14 * T4 - 1.17001113e+02; - // species 111: DC8H17 - species[111] = +2.67069782e+01 * logT + 3.57660601e-02 * T - - 6.10893520e-06 * T2 + 6.31788767e-10 * T3 - - 2.74769607e-14 * T4 - 1.18098245e+02; + // species 32: C2H5O + species[32] = +8.23717244e+00 * logT + 1.10885879e-02 * T - + 1.89404186e-06 * T2 + 1.95871158e-10 * T3 - + 8.51782222e-15 * T4 - 1.93190543e+01; + // species 37: C2H3CHO + species[37] = +1.04184959e+01 * logT + 9.48963321e-03 * T - + 1.64655265e-06 * T2 + 1.72093068e-10 * T3 - + 7.53968227e-15 * T4 - 3.07235061e+01; + // species 59: IC4H7 + species[59] = +1.16382753e+01 * logT + 1.57681299e-02 * T - + 2.69269429e-06 * T2 + 2.78390976e-10 * T3 - + 1.21035271e-14 * T4 - 3.90259890e+01; + // species 82: CC5H10 + species[82] = +1.46491909e+01 * logT + 2.25422061e-02 * T - + 3.86026501e-06 * T2 + 3.99862013e-10 * T3 - + 1.74079436e-14 * T4 - 5.42252285e+01; + // species 89: CC6H12 + species[89] = +1.72953713e+01 * logT + 2.74904466e-02 * T - + 4.71106936e-06 * T2 + 4.88214097e-10 * T3 - + 2.12606893e-14 * T4 - 6.72858572e+01; + // species 104: NEOC5H10OOH + species[104] = +2.25938496e+01 * logT + 2.26535559e-02 * T - + 3.93522196e-06 * T2 + 4.11621537e-10 * T3 - + 1.80437368e-14 * T4 - 9.13887696e+01; + // species 109: BC8H17 + species[109] = +2.64569179e+01 * logT + 3.55420752e-02 * T - + 6.02604920e-06 * T2 + 6.20297857e-10 * T3 - + 2.68929735e-14 * T4 - 1.16245511e+02; + // species 114: AC8H17O2 + species[114] = +3.02815958e+01 * logT + 3.78729072e-02 * T - + 6.52341915e-06 * T2 + 6.78414043e-10 * T3 - + 2.96178168e-14 * T4 - 1.31647036e+02; + // species 117: DC8H17O2 + species[117] = +3.02815958e+01 * logT + 3.78729072e-02 * T - + 6.52341915e-06 * T2 + 6.78414043e-10 * T3 - + 2.96178168e-14 * T4 - 1.32744167e+02; + // species 131: AC8H16OOH-BO2 + species[131] = +3.68372436e+01 * logT + 3.70741924e-02 * T - + 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - + 2.95728640e-14 * T4 - 1.61072392e+02; + // species 132: BC8H16OOH-AO2 + species[132] = +3.68372436e+01 * logT + 3.70741924e-02 * T - + 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - + 2.95728640e-14 * T4 - 1.61072392e+02; + // species 133: BC8H16OOH-DO2 + species[133] = +3.68372436e+01 * logT + 3.70741924e-02 * T - + 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - + 2.95728640e-14 * T4 - 1.62169524e+02; + // species 135: DC8H16OOH-BO2 + species[135] = +3.68372436e+01 * logT + 3.70741924e-02 * T - + 6.44490160e-06 * T2 + 6.74432500e-10 * T3 - + 2.95728640e-14 * T4 - 1.62169524e+02; + // species 137: IC8KETBA + species[137] = +3.36880261e+01 * logT + 3.51530815e-02 * T - + 6.12248160e-06 * T2 + 6.41530763e-10 * T3 - + 2.81564825e-14 * T4 - 1.47550024e+02; + // species 138: IC8KETBD + species[138] = +3.36880261e+01 * logT + 3.51530815e-02 * T - + 6.12248160e-06 * T2 + 6.41530763e-10 * T3 - + 2.81564825e-14 * T4 - 1.47957674e+02; } // species with midpoint at T=1394 kelvin @@ -10582,70 +10294,163 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.24915443e-14 * T4 - 1.04211609e+02; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = +2.99117402e+00 * logT + 5.03349278e-02 * T - - 1.78140030e-05 * T2 + 4.46507180e-09 * T3 - - 5.27633523e-13 * T4 + 1.54537413e+01; - // species 93: XC7H14 - species[93] = -1.33081497e+00 * logT + 8.21082352e-02 * T - - 2.74561652e-05 * T2 + 6.47616493e-09 * T3 - - 7.22216355e-13 * T4 + 3.43549746e+01; - // species 94: YC7H14 - species[94] = -8.42232649e-01 * logT + 7.89798297e-02 * T - - 2.52287238e-05 * T2 + 5.63113493e-09 * T3 - - 5.93004967e-13 * T4 + 3.19096189e+01; - // species 95: XC7H13-Z - species[95] = -1.64635315e+00 * logT + 8.04509949e-02 * T - - 2.72445726e-05 * T2 + 6.46335900e-09 * T3 - - 7.20205955e-13 * T4 + 3.47109409e+01; - // species 103: NEOC5H11O2 - species[103] = -3.91775516e-01 * logT + 7.52300028e-02 * T - - 2.82893772e-05 * T2 + 7.55749520e-09 * T3 - - 9.46113425e-13 * T4 + 2.87221556e+01; - // species 134: CC8H16OOH-AO2 - species[134] = -6.84583036e-01 * logT + 1.31427913e-01 * T - - 5.32941935e-05 * T2 + 1.51490626e-08 * T3 - - 1.98532698e-12 * T4 + 3.67518862e+01; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + species[25] = +2.33879687e-01 * logT + 1.96334647e-02 * T - + 5.84166070e-06 * T2 + 1.21415484e-09 * T3 - + 1.19360679e-13 * T4 + 1.97084228e+01; + // species 26: C2H3 + species[26] = +1.25329724e+00 * logT + 1.56258370e-02 * T - + 5.39019395e-06 * T2 + 1.39351545e-09 * T3 - + 1.75340090e-13 * T4 + 1.71341661e+01; + // species 85: AC5H9O-C + species[85] = -1.71420068e+00 * logT + 6.90797467e-02 * T - + 2.73549016e-05 * T2 + 7.36876363e-09 * T3 - + 8.95169535e-13 * T4 + 3.63260717e+01; + // species 99: ACC6H10 + species[99] = -7.62523956e-01 * logT + 6.76164058e-02 * T - + 2.60845761e-05 * T2 + 7.26623563e-09 * T3 - + 9.47653775e-13 * T4 + 2.84975422e+01; + // species 123: BC8H16OOH-A + species[123] = -3.22207871e+00 * logT + 1.26635635e-01 * T - + 5.12133545e-05 * T2 + 1.44185905e-08 * T3 - + 1.86247524e-12 * T4 + 4.73182493e+01; + // species 124: BC8H16OOH-D + species[124] = -3.22207871e+00 * logT + 1.26635635e-01 * T - + 5.12133545e-05 * T2 + 1.44185905e-08 * T3 - + 1.86247524e-12 * T4 + 4.62211179e+01; + // species 139: IC8KETDB + species[139] = -2.64616572e+00 * logT + 1.26354081e-01 * T - + 5.00785405e-05 * T2 + 1.35946791e-08 * T3 - + 1.68454697e-12 * T4 + 4.54596528e+01; } else { - // species 76: IC4H7OOH - species[76] = +1.69234564e+01 * logT + 1.78396769e-02 * T - - 3.07136640e-06 * T2 + 3.19298343e-10 * T3 - - 1.39359576e-14 * T4 - 5.94746070e+01; - // species 93: XC7H14 - species[93] = +2.10164030e+01 * logT + 3.15214597e-02 * T - - 5.40369735e-06 * T2 + 5.60133970e-10 * T3 - - 2.43973078e-14 * T4 - 8.63818785e+01; - // species 94: YC7H14 - species[94] = +2.05074323e+01 * logT + 3.19644167e-02 * T - - 5.48093890e-06 * T2 + 5.68212453e-10 * T3 - - 2.47509030e-14 * T4 - 8.39266561e+01; - // species 95: XC7H13-Z - species[95] = +2.06194069e+01 * logT + 2.98279790e-02 * T - - 5.12218420e-06 * T2 + 5.31589757e-10 * T3 - - 2.31739510e-14 * T4 - 8.54759101e+01; - // species 103: NEOC5H11O2 - species[103] = +2.05483317e+01 * logT + 2.46304650e-02 * T - - 4.25459394e-06 * T2 + 4.43297080e-10 * T3 - - 1.93782920e-14 * T4 - 8.32803718e+01; - // species 134: CC8H16OOH-AO2 - species[134] = +3.68128611e+01 * logT + 3.71302833e-02 * T - - 6.45831460e-06 * T2 + 6.76078250e-10 * T3 - - 2.96520863e-14 * T4 - 1.62468861e+02; + // species 25: C2H4 + species[25] = +5.22176372e+00 * logT + 8.96137303e-03 * T - + 1.52434443e-06 * T2 + 1.57155175e-10 * T3 - + 6.81848980e-15 * T4 - 7.47789234e+00; + // species 26: C2H3 + species[26] = +5.07331248e+00 * logT + 6.58316278e-03 * T - + 1.11881462e-06 * T2 + 1.15267793e-10 * T3 - + 4.99851225e-15 * T4 - 3.39792712e+00; + // species 85: AC5H9O-C + species[85] = +1.85587275e+01 * logT + 1.84066669e-02 * T - + 3.06750673e-06 * T2 + 3.12388780e-10 * T3 - + 1.34492925e-14 * T4 - 7.12211423e+01; + // species 99: ACC6H10 + species[99] = +1.71179863e+01 * logT + 2.28897637e-02 * T - + 3.90845219e-06 * T2 + 4.04044417e-10 * T3 - + 1.75649685e-14 * T4 - 6.66240298e+01; + // species 123: BC8H16OOH-A + species[123] = +3.29649795e+01 * logT + 3.54521526e-02 * T - + 6.13803485e-06 * T2 + 6.40585340e-10 * T3 - + 2.80359173e-14 * T4 - 1.44760131e+02; + // species 124: BC8H16OOH-D + species[124] = +3.29649795e+01 * logT + 3.54521526e-02 * T - + 6.13803485e-06 * T2 + 6.40585340e-10 * T3 - + 2.80359173e-14 * T4 - 1.45857263e+02; + // species 139: IC8KETDB + species[139] = +3.47542216e+01 * logT + 3.41135713e-02 * T - + 5.92848065e-06 * T2 + 6.20327247e-10 * T3 - + 2.71998592e-14 * T4 - 1.53639919e+02; } - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = -2.72811212e+00 * logT + 3.80354483e-02 * T - - 9.83910660e-06 * T2 + 1.69851523e-09 * T3 - - 1.82197273e-13 * T4 + 4.04496677e+01; + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + species[72] = +6.27183793e-01 * logT + 4.66780254e-02 * T - + 1.87215315e-05 * T2 + 5.27768473e-09 * T3 - + 6.84880388e-13 * T4 + 2.16034294e+01; + // species 105: TC4H9CHO + species[105] = -1.75588233e+00 * logT + 6.88741216e-02 * T - + 2.48580536e-05 * T2 + 6.09738833e-09 * T3 - + 6.80142335e-13 * T4 + 3.31334480e+01; + // species 107: IC8H18 + species[107] = -4.20868893e+00 * logT + 1.11440581e-01 * T - + 3.95673291e-05 * T2 + 9.74687473e-09 * T3 - + 1.10935798e-12 * T4 + 4.49521701e+01; + // species 108: AC8H17 + species[108] = -3.41944741e+00 * logT + 1.06803189e-01 * T - + 3.82705781e-05 * T2 + 9.51138940e-09 * T3 - + 1.09119662e-12 * T4 + 4.45471727e+01; + // species 111: DC8H17 + species[111] = -3.41944741e+00 * logT + 1.06803189e-01 * T - + 3.82705781e-05 * T2 + 9.51138940e-09 * T3 - + 1.09119662e-12 * T4 + 4.34500414e+01; + } else { + // species 72: IC3H5CHO + species[72] = +1.36203958e+01 * logT + 1.37917192e-02 * T - + 2.36685059e-06 * T2 + 2.45551742e-10 * T3 - + 1.05024494e-14 * T4 - 4.73184531e+01; + // species 105: TC4H9CHO + species[105] = +1.84056359e+01 * logT + 2.15282423e-02 * T - + 3.69327765e-06 * T2 + 3.83139997e-10 * T3 - + 1.67000936e-14 * T4 - 7.49886911e+01; + // species 107: IC8H18 + species[107] = +2.71373590e+01 * logT + 3.79004890e-02 * T - + 6.47186790e-06 * T2 + 6.69201240e-10 * T3 - + 2.91001450e-14 * T4 - 1.23277495e+02; + // species 108: AC8H17 + species[108] = +2.67069782e+01 * logT + 3.57660601e-02 * T - + 6.10893520e-06 * T2 + 6.31788767e-10 * T3 - + 2.74769607e-14 * T4 - 1.17001113e+02; + // species 111: DC8H17 + species[111] = +2.67069782e+01 * logT + 3.57660601e-02 * T - + 6.10893520e-06 * T2 + 6.31788767e-10 * T3 - + 2.74769607e-14 * T4 - 1.18098245e+02; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + species[42] = -5.29131958e-01 * logT + 3.34559100e-02 * T - + 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - + 4.33145850e-13 * T4 + 2.46172315e+01; + // species 63: TC4H9O + species[63] = -5.32084074e-01 * logT + 5.71613469e-02 * T - + 2.10088614e-05 * T2 + 5.45818083e-09 * T3 - + 6.60311750e-13 * T4 + 2.62776957e+01; + // species 73: IC3H5CO + species[73] = +1.85097069e+00 * logT + 4.18855846e-02 * T - + 1.81276866e-05 * T2 + 5.52302197e-09 * T3 - + 7.64627115e-13 * T4 + 1.53014433e+01; + // species 75: IC3H6CO + species[75] = +2.28039055e+00 * logT + 4.17016989e-02 * T - + 1.62544831e-05 * T2 + 4.57478063e-09 * T3 - + 6.01432830e-13 * T4 + 1.38187714e+01; + // species 106: TC4H9CO + species[106] = -9.77833363e-01 * logT + 6.40573484e-02 * T - + 2.33204434e-05 * T2 + 5.73808940e-09 * T3 - + 6.39203263e-13 * T4 + 3.05727393e+01; + // species 113: JC8H16 + species[113] = -3.31862122e+00 * logT + 1.04315305e-01 * T - + 3.82381506e-05 * T2 + 9.73897397e-09 * T3 - + 1.14228465e-12 * T4 + 4.14548253e+01; } else { - // species 87: CH3CHCHO - species[87] = +8.27772090e+00 * logT + 1.95687188e-02 * T - - 4.23787545e-06 * T2 + 5.10832427e-10 * T3 - - 2.46610385e-14 * T4 - 2.17652483e+01; + // species 42: C3H5-A + species[42] = +8.45883958e+00 * logT + 1.12695483e-02 * T - + 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - + 8.59795075e-15 * T4 - 2.32704266e+01; + // species 63: TC4H9O + species[63] = +1.50819361e+01 * logT + 1.94454128e-02 * T - + 3.30666805e-06 * T2 + 3.40930533e-10 * T3 - + 1.47949232e-14 * T4 - 5.71658947e+01; + // species 73: IC3H5CO + species[73] = +1.30667437e+01 * logT + 1.16704244e-02 * T - + 1.99553262e-06 * T2 + 2.06499383e-10 * T3 - + 8.98370622e-15 * T4 - 4.35803090e+01; + // species 75: IC3H6CO + species[75] = +1.32548232e+01 * logT + 1.40142787e-02 * T - + 2.39455107e-06 * T2 + 2.47641447e-10 * T3 - + 1.07684391e-14 * T4 - 4.44810221e+01; + // species 106: TC4H9CO + species[106] = +1.79864364e+01 * logT + 1.94014364e-02 * T - + 3.33357935e-06 * T2 + 3.46198820e-10 * T3 - + 1.51016143e-14 * T4 - 7.10669249e+01; + // species 113: JC8H16 + species[113] = +2.60101527e+01 * logT + 3.39703243e-02 * T - + 5.77112255e-06 * T2 + 5.94742713e-10 * T3 - + 2.58030500e-14 * T4 - 1.15359195e+02; } // species with midpoint at T=1398 kelvin @@ -10677,17 +10482,72 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.75689188e-14 * T4 - 1.32704700e+02; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +3.39222761e+00 * logT + 3.54069089e-02 * T + - 6.00100400e-06 * T2 - 7.80375450e-09 * T3 + - 1.69998984e-12 * T4 + 9.54432517e+00; + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + species[15] = +3.05674228e+00 * logT + 1.19335634e-02 * T - + 4.36250652e-06 * T2 + 1.27593685e-09 * T3 - + 1.80721988e-13 * T4 + 8.98878133e+00; } else { - // species 102: NEOC5H11 - species[102] = +2.03101659e+01 * logT + 2.14646697e-02 * T - - 3.86062881e-06 * T2 + 4.13275607e-10 * T3 - - 1.84101891e-14 * T4 - 9.01108572e+01; + // species 15: CH2OH + species[15] = +5.41875913e+00 * logT + 5.66185244e-03 * T - + 9.37355680e-07 * T2 + 9.48139793e-11 * T3 - + 4.05749495e-15 * T4 - 3.49277963e+00; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + species[45] = +3.02973000e+00 * logT + 1.49896100e-02 * T - + 6.99250000e-07 * T2 - 1.32320633e-09 * T3 + + 3.47054250e-13 * T4 + 8.00459400e+00; + // species 46: C3H4-A + species[46] = +2.53983100e+00 * logT + 1.63343700e-02 * T - + 8.82475000e-07 * T2 - 1.54912167e-09 * T3 + + 4.32282750e-13 * T4 + 9.93570200e+00; + // species 54: CH3CHCO + species[54] = +1.48380119e+00 * logT + 3.22203013e-02 * T - + 1.35125016e-05 * T2 + 4.01663880e-09 * T3 - + 5.45914828e-13 * T4 + 1.71552068e+01; + } else { + // species 45: C3H4-P + species[45] = +9.76810200e+00 * logT + 5.21915100e-03 * T - + 1.87657000e-07 * T2 - 9.97397000e-11 * T3 + + 1.27696950e-14 * T4 - 3.02067800e+01; + // species 46: C3H4-A + species[46] = +9.77625600e+00 * logT + 5.30213800e-03 * T - + 1.85055900e-07 * T2 - 1.00879533e-10 * T3 + + 1.27239525e-14 * T4 - 3.07706100e+01; + // species 54: CH3CHCO + species[54] = +1.00219123e+01 * logT + 9.56966300e-03 * T - + 1.63110822e-06 * T2 + 1.68410569e-10 * T3 - + 7.31483142e-15 * T4 - 2.77829973e+01; + } + + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + species[129] = -9.59187284e+00 * logT + 1.28236477e-01 * T - + 5.01632420e-05 * T2 + 1.34628319e-08 * T3 - + 1.64333431e-12 * T4 + 6.94955343e+01; + } else { + // species 129: IC8ETERAC + species[129] = +2.74247596e+01 * logT + 3.63922171e-02 * T - + 6.21457615e-06 * T2 + 6.42717610e-10 * T3 - + 2.79546138e-14 * T4 - 1.27246044e+02; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + species[38] = +1.36242013e+00 * logT + 3.15273972e-02 * T - + 1.50109468e-05 * T2 + 4.93890373e-09 * T3 - + 7.19928825e-13 * T4 + 1.72626546e+01; + } else { + // species 38: C2H3CO + species[38] = +9.37467676e+00 * logT + 7.91296900e-03 * T - + 1.33599140e-06 * T2 + 1.37038477e-10 * T3 - + 5.92447452e-15 * T4 - 2.40892696e+01; } // species with midpoint at T=1403 kelvin @@ -10711,17 +10571,145 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.77635635e-14 * T4 - 1.26392826e+02; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = -9.59187284e+00 * logT + 1.28236477e-01 * T - - 5.01632420e-05 * T2 + 1.34628319e-08 * T3 - - 1.64333431e-12 * T4 + 6.94955343e+01; + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + species[27] = +2.06742667e+00 * logT + 1.46568506e-02 * T - + 7.64735315e-06 * T2 + 2.76988587e-09 * T3 - + 4.32330437e-13 * T4 + 8.62758672e+00; + // species 50: C3H6OOH2-1 + species[50] = +2.09193950e+00 * logT + 4.69220394e-02 * T - + 1.95140415e-05 * T2 + 5.74604843e-09 * T3 - + 7.69922447e-13 * T4 + 2.00178282e+01; + } else { + // species 27: C2H2 + species[27] = +4.98265164e+00 * logT + 4.25992930e-03 * T - + 6.87417615e-07 * T2 + 6.82393213e-11 * T3 - + 2.87979350e-15 * T4 - 5.81321385e+00; + // species 50: C3H6OOH2-1 + species[50] = +1.42163221e+01 * logT + 1.43382450e-02 * T - + 2.39002239e-06 * T2 + 2.43044378e-10 * T3 - + 1.04440493e-14 * T4 - 4.35770997e+01; + } + + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + species[8] = +3.19036352e+00 * logT + 8.94419972e-04 * T - + 1.62463781e-08 * T2 - 3.48666557e-11 * T3 + + 6.04914232e-15 * T4 + 5.33277914e+00; + } else { + // species 8: CO + species[8] = +3.11216890e+00 * logT + 1.15948283e-03 * T - + 1.69240181e-07 * T2 + 1.47134366e-11 * T3 - + 5.32155570e-16 * T4 + 5.71725177e+00; + } + + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + species[102] = +3.39222761e+00 * logT + 3.54069089e-02 * T + + 6.00100400e-06 * T2 - 7.80375450e-09 * T3 + + 1.69998984e-12 * T4 + 9.54432517e+00; + } else { + // species 102: NEOC5H11 + species[102] = +2.03101659e+01 * logT + 2.14646697e-02 * T - + 3.86062881e-06 * T2 + 4.13275607e-10 * T3 - + 1.84101891e-14 * T4 - 9.01108572e+01; + } + + // species with midpoint at T=1462 kelvin + if (T < 1462) { + // species 19: CH4 + species[19] = +3.72113020e+00 * logT - 2.50293289e-03 * T + + 9.51232670e-06 * T2 - 4.89570843e-09 * T3 + + 8.59477880e-13 * T4 + 1.22776596e+00; + // species 86: CC5H9O-B + species[86] = +3.19377260e+00 * logT + 4.36720049e-02 * T - + 3.49178766e-06 * T2 - 3.49731903e-09 * T3 + + 9.72954005e-13 * T4 + 3.43211965e+01; + } else { + // species 19: CH4 + species[19] = +4.09617653e+00 * logT + 7.44330845e-03 * T - + 1.31935950e-06 * T2 + 1.39859201e-10 * T3 - + 6.18770125e-15 * T4 - 4.67561383e+00; + // species 86: CC5H9O-B + species[86] = +2.16481795e+01 * logT + 1.80406173e-02 * T - + 3.25091369e-06 * T2 + 3.48445707e-10 * T3 - + 1.55359000e-14 * T4 - 7.07098941e+01; + } + + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + species[10] = +3.00754197e+00 * logT + 3.04729496e-03 * T + + 2.62554623e-06 * T2 - 1.70673094e-09 * T3 + + 3.17834487e-13 * T4 + 8.10120233e+00; + } else { + // species 10: CH2O + species[10] = +4.02068394e+00 * logT + 5.09903417e-03 * T - + 8.82152400e-07 * T2 + 9.20086263e-11 * T3 - + 4.02495105e-15 * T4 + 1.06525547e+00; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + species[34] = -1.62965122e+00 * logT + 2.93455486e-02 * T - + 1.21868775e-05 * T2 + 3.35074417e-09 * T3 - + 4.03147590e-13 * T4 + 3.22782741e+01; + } else { + // species 34: C2H3O1-2 + species[34] = +6.88486471e+00 * logT + 6.94720501e-03 * T - + 1.11607349e-06 * T2 + 1.10730256e-10 * T3 - + 4.67811387e-15 * T4 - 1.23842570e+01; + } + + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + species[16] = +2.23058023e+00 * logT + 8.53178586e-03 * T + + 5.10833120e-07 * T2 - 1.13682305e-09 * T3 + + 2.48672760e-13 * T4 + 1.28377569e+01; + } else { + // species 16: CH3O + species[16] = +4.64787019e+00 * logT + 6.90830683e-03 * T - + 1.17202388e-06 * T2 + 1.20664857e-10 * T3 - + 5.23133852e-15 * T4 - 1.57740193e+00; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + species[11] = +3.81049965e+00 * logT + 8.13269825e-04 * T + + 1.56582350e-06 * T2 - 7.98260893e-10 * T3 + + 1.26723639e-13 * T4 + 4.94843165e+00; + // species 14: OCHO + species[14] = +1.35213452e+00 * logT + 1.50082004e-02 * T - + 5.49480705e-06 * T2 + 1.24559947e-09 * T3 - + 1.20253625e-13 * T4 + 1.74373147e+01; + } else { + // species 11: HCO + species[11] = +3.44148164e+00 * logT + 3.52157719e-03 * T - + 6.20680590e-07 * T2 + 6.57762147e-11 * T3 - + 2.91346540e-15 * T4 + 6.24593456e+00; + // species 14: OCHO + species[14] = +6.12628782e+00 * logT + 3.75602932e-03 * T - + 7.10051760e-07 * T2 + 7.88097333e-11 * T3 - + 3.60419127e-15 * T4 - 8.01574694e+00; + } + + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + species[4] = +3.41896226e+00 * logT + 3.19255801e-04 * T - + 1.54146359e-07 * T2 + 1.21469165e-10 * T3 - + 2.50488698e-14 * T4 + 2.54433372e+00; } else { - // species 129: IC8ETERAC - species[129] = +2.74247596e+01 * logT + 3.63922171e-02 * T - - 6.21457615e-06 * T2 + 6.42717610e-10 * T3 - - 2.79546138e-14 * T4 - 1.27246044e+02; + // species 4: OH + species[4] = +2.85376040e+00 * logT + 1.02994334e-03 * T - + 1.16333239e-07 * T2 + 6.45835680e-12 * T3 - + 7.89399617e-17 * T4 + 5.78756825e+00; } } @@ -10731,12 +10719,10 @@ 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 with no change across T // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -10782,367 +10768,98 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) } 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; + 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; } - // 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; + // 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 23: C2H6 - species[23] = +1.30382837e-02 - 8.96207884e-06 * T + 2.09328628e-09 * T2 - - 1.62242541e-13 * T3; + // species 87: CH3CHCHO + species[87] = +1.95687188e-02 - 1.69515018e-05 * T + 4.59749184e-09 * T2 - + 3.94576617e-13 * T3; } - // 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; + // 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 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; + // species 39: C2H5CO + species[39] = +1.61527961e-02 - 1.32595224e-05 * T + 3.45872001e-09 * T2 - + 2.88505383e-13 * T3; } - // 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; + // 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 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; + // species 18: CH3O2 + species[18] = +7.92089358e-03 - 5.53203826e-06 * T + 1.30608189e-09 * T2 - + 1.01993905e-13 * T3; } - // 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; + // 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 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; + // species 17: CH3O2H + species[17] = +8.09427218e-03 - 5.71686548e-06 * T + 1.36010926e-09 * T2 - + 1.06792283e-13 * T3; } - // 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; + // 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 28: CH3CHO - species[28] = +9.67897787e-03 - 6.63683908e-06 * T + 1.54807770e-09 * T2 - - 1.19890361e-13 * T3; + // species 13: O2CHO + species[13] = +4.63312951e-03 - 3.27387990e-06 * T + 7.79120079e-10 * T2 - + 6.11858796e-14 * T3; } // species with midpoint at T=1371 kelvin @@ -11162,110 +10879,88 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.90118260e-13 * T3; } - // 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; + // 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; + } + + // 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; + } + + // 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 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; + // species 28: CH3CHO + species[28] = +9.67897787e-03 - 6.63683908e-06 * T + 1.54807770e-09 * T2 - + 1.19890361e-13 * T3; } - // 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; + // 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 34: C2H3O1-2 - species[34] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - - 7.48498220e-14 * T3; + // 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; + } + + // 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; + } + + // 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; } // species with midpoint at T=1382 kelvin @@ -11285,6 +10980,109 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 1.43286007e-13 * T3; } + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + // species with midpoint at T=1388 kelvin if (T < 1388) { // species 36: CH3COCH2 @@ -11299,105 +11097,84 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) // 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; - } - - // 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; - } - - // 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; - } - - // 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; + // 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 40: IC3H7 - species[40] = +1.58727106e-02 - 1.08922308e-05 * T + 2.54162307e-09 * T2 - - 1.96871501e-13 * T3; + // 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; } - // 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; + // 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 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; + // 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; } // species with midpoint at T=1390 kelvin @@ -11459,86 +11236,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 3.75332232e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - // species with midpoint at T=1391 kelvin if (T < 1391) { // species 66: IC3H7CHO @@ -11568,73 +11265,140 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 3.17319655e-13 * T3; } - // 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; - } - - // 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; + // 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 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; + // 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; } - // 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; + // 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 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; + // 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; } // species with midpoint at T=1394 kelvin @@ -11696,56 +11460,127 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 3.59864708e-13 * T3; } - // 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; + // 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 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; + // 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; } - // 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; + // 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; + } + + // 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 87: CH3CHCHO - species[87] = +1.95687188e-02 - 1.69515018e-05 * T + 4.59749184e-09 * T2 - - 3.94576617e-13 * T3; + // 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; } // species with midpoint at T=1398 kelvin @@ -11771,693 +11606,436 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.41102700e-13 * T3; } - // 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; - } - - // 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; - } - - // 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; + // 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 129: IC8ETERAC - species[129] = +3.63922171e-02 - 2.48583046e-05 * T + 5.78445849e-09 * T2 - - 4.47273820e-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) -{ - 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]; + // species 15: CH2OH + species[15] = +5.66185244e-03 - 3.74942272e-06 * T + 8.53325814e-10 * T2 - + 6.49199192e-14 * T3; } - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) -{ - 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 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 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 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 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 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 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 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 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 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 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 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 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 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; - } 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } - // 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 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 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 129: IC8ETERAC + species[129] = +3.63922171e-02 - 2.48583046e-05 * T + 5.78445849e-09 * T2 - + 4.47273820e-13 * 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 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 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 38: C2H3CO + species[38] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - + 9.47915924e-14 * 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 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 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 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 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 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; } - // 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 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 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 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; } - // 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 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 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 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 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 8: CO + species[8] = +1.15948283e-03 - 6.76960724e-07 * T + 1.32420929e-10 * T2 - + 8.51448912e-15 * 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 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 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 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 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 102: NEOC5H11 + species[102] = +2.14646697e-02 - 1.54425153e-05 * T + 3.71948046e-09 * T2 - + 2.94563026e-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 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 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 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; } - // 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 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 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 10: CH2O + species[10] = +5.09903417e-03 - 3.52860960e-06 * T + 8.28077637e-10 * T2 - + 6.43992168e-14 * T3; + } + + // 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; } // 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 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 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 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; } - // 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 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 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 4: OH + species[4] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - + 1.26303939e-15 * 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 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; - } 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 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; +// 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]; } - // 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 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 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 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 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 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 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 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; + cpbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CP (Eq. 34) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +{ + 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 across T + // species 0: H + result += y[0] * (+2.50000000e+00) * 0.9920634920634921; + + // 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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; - } 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 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; + } 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 with midpoint at T=1371 kelvin @@ -12485,174 +12063,124 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0111014898199338; } - // 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; + } 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 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; + } 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 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 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; + } 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 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 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 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; + } 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 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 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 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; } 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 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 with midpoint at T=1382 kelvin @@ -12680,6 +12208,161 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0243468945535997; } + // 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; + } 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 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 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; + } 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 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 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 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; + } 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 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 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 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 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 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; + } 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 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 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 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 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 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 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 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; + } 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 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 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 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 with midpoint at T=1388 kelvin if (T < 1388) { // species 36: CH3COCH2 @@ -12710,149 +12393,124 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // 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; - } 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 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 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 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 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 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 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; - } 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 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; - } 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 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; + 1.61370574e-08 * T3 - 2.55904902e-12 * T4) * + 0.0112215813452432; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 with midpoint at T=1390 kelvin @@ -12950,219 +12608,439 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0088354833009366; } - // 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 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 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; - } 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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) * + // 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 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 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 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 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 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 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 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 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; } 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 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 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 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) * + // 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 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 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 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 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 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 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 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 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 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; - } 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 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 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 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 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 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 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 with midpoint at T=1396 kelvin @@ -13220,179 +13098,69 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0088320497421041; } - // 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 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 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 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 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 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 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 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 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; - } 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 112: IC8H16 - result += y[112] * - (+2.56756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + - 1.79195478e-09 * T3 - 1.03613002e-13 * T4) * + // 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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; - } 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 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 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 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 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 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 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; } 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 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 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 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 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 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 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 with midpoint at T=1398 kelvin @@ -13430,44 +13198,54 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0077385604729808; } - // 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 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; } 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 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 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 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 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 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 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; } 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 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 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 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 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 with midpoint at T=1401 kelvin @@ -13476,664 +13254,461 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) result += y[129] * (-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] * - (+2.74247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + - 1.92815283e-09 * T3 - 1.11818455e-13 * T4) * - 0.0077993994462426; - } - - cpbs = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CV (Eq. 35) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) -{ - amrex::Real result = 0; - amrex::Real cvor[143]; // temporary storage - cv_R(cvor, T); - - // perform dot product - for (int id = 0; id < 143; ++id) { - result += x[id] * cvor[id]; - } - - cvbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CV (Eq. 36) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -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; - - // 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) * - 0.9920634920634921; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - 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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + 0.0077993994462426; + } 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 with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - result += y[4] * - (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * - 0.0587993179279120; + // 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; } else { - // species 4: OH - 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 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 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 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; + } 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 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 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 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; + } 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 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 with midpoint at T=1429 kelvin 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; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - 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] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + // 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; } else { - // species 9: CO2 - 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] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + // 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 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 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; + } 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 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 with midpoint at T=1486 kelvin 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; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - 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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+1.28978149e+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] * - (+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] * - (+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] * - (+2.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + - 3.82781054e-09 * T3 - 7.22887951e-13 * T4) * - 0.0322227234645872; + // 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; } else { - // species 15: CH2OH - 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 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 with midpoint at T=1509 kelvin 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; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - result += y[17] * - (+1.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + - 1.00387451e-09 * T3 + 1.71612429e-13 * T4) * - 0.0208155533814866; + // 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 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; } else { - // species 17: CH3O2H - 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 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 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 with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - result += y[18] * - (+2.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - - 2.23072602e-09 * T3 + 6.43310820e-13 * T4) * - 0.0212616673399528; + // 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; } else { - // species 18: CH3O2 - 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 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 with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - 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] * - (+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] * - (+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] * - (+2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + - 1.04533712e-09 * T3 - 6.21435998e-14 * T4) * - 0.0117472922491366; + cpbs = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 35) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +{ + amrex::Real result = 0; + amrex::Real cvor[143]; // temporary storage + cv_R(cvor, T); + + // perform dot product + for (int id = 0; id < 143; ++id) { + result += x[id] * cvor[id]; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 20: CH3 - 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] * - (+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] * - (-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] * - (-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] * - (+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] * - (-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] * - (+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] * - (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + - 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * - 0.0068860090068998; + cvbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 36) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +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; + + // species with no change across T + // species 0: H + result += y[0] * (+1.50000000e+00) * 0.9920634920634921; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + 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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { - // species 20: CH3 - 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] * - (+1.21013047e+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] * - (+1.63194968e+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] * - (+1.31109267e+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] * - (+1.00957600e+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] * - (+1.86153468e+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] * - (+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] * - (+2.97262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + - 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * - 0.0068860090068998; + // species 1: H2 + 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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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] * + (+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=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - result += y[23] * - (-9.52137680e-01 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + - 2.48666238e-09 * T3 - 1.78343944e-13 * T4) * - 0.0332557366145660; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + 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 23: C2H6 - 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 87: CH3CHCHO + 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=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - 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] * - (+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] * - (+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] * - (+1.55016140e-01 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + - 1.70514654e-08 * T3 - 2.65948602e-12 * T4) * - 0.0096056865664473; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + 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 24: C2H5 - 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] * - (+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] * - (+1.49741221e+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] * - (+1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + - 1.00801571e-09 * T3 - 5.91440350e-14 * T4) * - 0.0096056865664473; + // species 39: C2H5CO + 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=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - 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] * - (+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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + - 4.07840374e-08 * T3 - 6.73818789e-12 * T4) * - 0.0062416907491901; + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + 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 25: C2H4 - 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] * - (+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] * - (+1.75587275e+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] * - (+1.61179863e+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] * - (+3.19649795e+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] * - (+3.19649795e+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] * - (+3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + - 1.86098174e-09 * T3 - 1.08799437e-13 * T4) * - 0.0062416907491901; + // species 18: CH3O2 + 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=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - 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] * - (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * - 0.0133178845872122; + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + 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 27: C2H2 - 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] * - (+1.32163221e+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] * - (+7.70600350e-01 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + - 2.34364561e-10 * T3 + 3.35543891e-13 * T4) * - 0.0226999296302181; + // species 17: CH3O2H + 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=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + 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 28: CH3CHO - 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 13: O2CHO + 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=1371 kelvin @@ -14161,174 +13736,124 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0111014898199338; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O - 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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + - 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * - 0.0062416907491901; + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + 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] * + (+1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + + 1.71775334e-09 * T3 + 1.42177454e-13 * T4) * + 0.0175217269414073; } else { - // species 32: C2H5O - 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] * - (+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] * - (+1.06382753e+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] * - (+1.36491909e+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] * - (+1.62953713e+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] * - (+2.15938496e+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] * - (+2.54569179e+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] * - (+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] * - (+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] * - (+3.58372436e+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] * - (+3.58372436e+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] * - (+3.58372436e+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] * - (+3.58372436e+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] * - (+3.26880261e+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] * - (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + - 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * - 0.0062416907491901; + // species 57: TC4H9 + 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] * + (+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=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + 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] * + (+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=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + 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] * + (+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=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO + 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] * + (+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] * + (+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] * + (+1.28978149e+01 + 2.54963909e-02 * T - 8.78132157e-06 * T2 + + 1.36944491e-09 * T3 - 7.96929021e-14 * T4) * + 0.0140561966743039; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + 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] * + (+1.98225820e-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] * + (+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] * + (+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=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - result += y[34] * - (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * - 0.0232315019165989; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + 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 34: C2H3O1-2 - 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 55: SC4H9 + 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=1382 kelvin @@ -14356,6 +13881,161 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0243468945535997; } + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + 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] * + (+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=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + 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] * + (+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] * + (+1.25043419e+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] * + (+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=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + 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] * + (+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] * + (+2.08969581e+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] * + (+1.29945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + + 1.21260230e-09 * T3 - 7.02518457e-14 * T4) * + 0.0142582162971412; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + 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] * + (-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] * + (+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] * + (+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] * + (+1.81759159e+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] * + (+1.11276930e+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] * + (+1.23457615e+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] * + (+1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + + 9.31518085e-10 * T3 - 5.46345187e-14 * T4) * + 0.0096996032862256; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + 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] * + (+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] * + (+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] * + (+1.55016140e-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] * + (+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] * + (+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] * + (+1.49741221e+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] * + (+1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + + 1.00801571e-09 * T3 - 5.91440350e-14 * T4) * + 0.0096056865664473; + } + // species with midpoint at T=1388 kelvin if (T < 1388) { // species 36: CH3COCH2 @@ -14406,129 +14086,104 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0133178845872122; // species 58: IC4H8 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] * - (+1.57061556e+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] * - (+1.70246456e+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+7.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + - 8.47207689e-10 * T3 - 4.92178752e-14 * T4) * - 0.0232077792476038; + (+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] * + (+1.57061556e+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] * + (+1.70246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + + 1.06040129e-09 * T3 - 6.20506445e-14 * T4) * + 0.0112215813452432; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - 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] * - (-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] * - (+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] * - (+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] * - (-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] * - (-4.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + - 2.92169219e-08 * T3 - 4.56913862e-12 * T4) * - 0.0089113851857133; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 + 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] * + (+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] * + (-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] * + (-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] * + (+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] * + (-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] * + (+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] * + (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + + 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * + 0.0068860090068998; } else { - // species 42: C3H5-A - 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] * - (+1.40819361e+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] * - (+1.20667437e+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] * - (+1.22548232e+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] * - (+1.69864364e+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] * - (+2.50101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + - 1.78422814e-09 * T3 - 1.03212200e-13 * T4) * - 0.0089113851857133; + // species 20: CH3 + 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] * + (+1.21013047e+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] * + (+1.63194968e+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] * + (+1.31109267e+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] * + (+1.00957600e+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] * + (+1.86153468e+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] * + (+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] * + (+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=1390 kelvin @@ -14626,219 +14281,439 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0088354833009366; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - 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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (+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] * - (-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] * - (+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] * - (+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] * - (+1.81759159e+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] * - (+1.11276930e+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] * - (+1.23457615e+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] * - (+1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + - 9.31518085e-10 * T3 - 5.46345187e-14 * T4) * - 0.0096996032862256; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + 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] * + (-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] * + (-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] * + (-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] * + (+1.27501656e+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] * + (+1.35614087e+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] * + (+1.31589519e+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] * + (+2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + + 1.38347877e-09 * T3 - 7.93299137e-14 * T4) * + 0.0088354833009366; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - result += y[55] * - (-1.50840014e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + - 2.04499211e-10 * T3 + 8.24254437e-13 * T4) * - 0.0175082288675678; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + 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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-1.68458304e+00 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + + 4.54471879e-08 * T3 - 7.94130791e-12 * T4) * + 0.0056427039837490; } else { - // species 55: SC4H9 - 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 76: IC4H7OOH + 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] * + (+2.00164030e+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] * + (+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] * + (+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] * + (+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] * + (+3.58128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + + 2.02823475e-09 * T3 - 1.18608345e-13 * T4) * + 0.0056427039837490; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - 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] * - (+1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + - 1.71775334e-09 * T3 + 1.42177454e-13 * T4) * - 0.0175217269414073; + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O + 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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + + 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * + 0.0062416907491901; } else { - // species 57: TC4H9 - 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] * - (+8.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + - 5.75209277e-10 * T3 - 3.29229125e-14 * T4) * - 0.0175217269414073; + // species 32: C2H5O + 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] * + (+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] * + (+1.06382753e+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] * + (+1.36491909e+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] * + (+1.62953713e+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] * + (+2.15938496e+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] * + (+2.54569179e+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] * + (+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] * + (+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] * + (+3.58372436e+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] * + (+3.58372436e+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] * + (+3.58372436e+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] * + (+3.58372436e+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] * + (+3.26880261e+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] * + (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + + 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * + 0.0062416907491901; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - 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] * - (-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] * - (-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] * - (-1.72710166e+00 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + - 2.60146126e-08 * T3 - 4.12941257e-12 * T4) * + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + 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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-3.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + + 2.84095909e-08 * T3 - 4.60883988e-12 * T4) * 0.0088354833009366; } else { - // species 66: IC3H7CHO - 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] * - (+1.35614087e+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] * - (+1.31589519e+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] * - (+2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + - 1.38347877e-09 * T3 - 7.93299137e-14 * T4) * + // species 74: TC3H6OCHO + 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] * + (+2.46756746e+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] * + (+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] * + (+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] * + (+3.24492663e+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] * + (+3.12733666e+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] * + (+3.20252762e+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] * + (+3.37134000e+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] * + (+2.34311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + + 1.54307557e-09 * T3 - 8.99661771e-14 * T4) * 0.0088354833009366; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - 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] * - (+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] * - (+2.08969581e+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] * - (+1.29945443e+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] * - (+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] * - (+3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + - 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * - 0.0100809500287307; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + 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] * + (+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] * + (-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] * + (-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] * + (-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] * + (-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] * + (-3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + + 4.07840374e-08 * T3 - 6.73818789e-12 * T4) * + 0.0062416907491901; } else { - // species 70: IC4H7OH - 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] * - (+1.94581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + - 1.84129611e-09 * T3 - 1.07133806e-13 * T4) * - 0.0100809500287307; + // species 25: C2H4 + 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] * + (+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] * + (+1.75587275e+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] * + (+1.61179863e+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] * + (+3.19649795e+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] * + (+3.19649795e+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] * + (+3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + + 1.86098174e-09 * T3 - 1.08799437e-13 * T4) * + 0.0062416907491901; } // species with midpoint at T=1396 kelvin @@ -14896,179 +14771,69 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0088320497421041; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - 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] * - (-3.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + - 2.60659824e-08 * T3 - 3.90031814e-12 * T4) * + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + 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] * + (-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] * + (+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] * + (+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] * + (-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] * + (-4.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + + 2.92169219e-08 * T3 - 4.56913862e-12 * T4) * 0.0089113851857133; - // species 115: BC8H17O2 - 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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (+1.60371287e+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] * - (+2.46756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + - 1.79195478e-09 * T3 - 1.03613002e-13 * T4) * + // species 42: C3H5-A + 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] * + (+1.40819361e+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] * + (+1.20667437e+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] * + (+1.22548232e+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] * + (+1.69864364e+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] * + (+2.50101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + + 1.78422814e-09 * T3 - 1.03212200e-13 * T4) * 0.0089113851857133; - // species 115: BC8H17O2 - 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] * - (+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] * - (+3.24492663e+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] * - (+3.12733666e+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] * - (+3.20252762e+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] * - (+3.37134000e+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] * - (+2.34311775e+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] * - (+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] * - (-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] * - (-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] * - (-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] * - (-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] * - (-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] * - (+1.59234564e+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] * - (+2.00164030e+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] * - (+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] * - (+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] * - (+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] * - (+3.58128611e+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] * - (-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] * - (+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 @@ -15106,44 +14871,54 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0077385604729808; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - 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] * - (+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=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + 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] * + (+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=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - 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] * - (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * - 0.0077993994462426; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + 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] * + (+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] * + (+4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * + 0.0178367579908676; } else { - // species 128: IC8ETERAB - 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] * - (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * - 0.0077993994462426; + // species 45: C3H4-P + 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] * + (+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] * + (+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=1401 kelvin @@ -15161,761 +14936,490 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0077993994462426; } - cvbs = result * 8.31446261815324e+07; -} - -// Returns the mean enthalpy of the mixture in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) -{ - amrex::Real result = 0; - amrex::Real hml[143]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // perform dot product - for (int id = 0; id < 143; ++id) { - result += x[id] * hml[id]; - } - - hbml = result * RT; -} - -// Returns mean enthalpy of mixture in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) -{ - 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 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; - - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + 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] * + (+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=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; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + 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] * + (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * + 0.0077993994462426; } 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; + // species 128: IC8ETERAB + 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] * + (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * + 0.0077993994462426; + } + + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + 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] * + (+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] * + (+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] * + (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=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; - // 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; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + 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 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; - // 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; + // species 102: NEOC5H11 + 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=1462 kelvin + if (T < 1462) { + // species 19: CH4 + 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] * + (+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] * + (+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] * + (+2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + + 1.04533712e-09 * T3 - 6.21435998e-14 * T4) * + 0.0117472922491366; } // species with midpoint at T=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; - } - - // 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; - // 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; - } 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; - // 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; - } - - // 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; - // 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; - } 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; - // 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; - } - - // 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; - } 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[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=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; + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + 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 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; + // species 34: C2H3O1-2 + 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=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; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + 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] * + (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * + 0.0222138303307639; } 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; + // species 11: HCO + 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] * + (+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=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; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + 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 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; + // species 4: OH + 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=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; - // 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; - } 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; - // 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; + cvbs = result * 8.31446261815324e+07; +} + +// Returns the mean enthalpy of the mixture in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +{ + amrex::Real result = 0; + amrex::Real hml[143]; // temporary storage + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // perform dot product + for (int id = 0; id < 143; ++id) { + result += x[id] * hml[id]; } - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - // 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; - } 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; - // 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; - // 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; - // 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; - // 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; - // species 96: YC7H13-Y2 + hbml = result * RT; +} + +// Returns mean enthalpy of mixture in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +{ + 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 no change across T + // species 0: H + result += + y[0] * (+2.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 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; - // species 122: AC8H16OOH-C + 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; + // species 2: O 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; - // species 126: DC8H16OOH-C + 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; + // species 3: O2 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; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 + 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; + // species 5: H2O 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; - } else { - // species 23: C2H6 + 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; + // species 6: HO2 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; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 + 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; + // species 7: H2O2 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; - // species 33: C2H5O2 + 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; + // species 21: CH2 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; - // species 61: IC4H9O2 + 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; + // species 22: CH2(S) 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; - // species 69: IC4KETII + 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; + // species 30: CH2CO 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; - } else { - // species 24: C2H5 + 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; + // species 31: HCCO 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; - // species 33: C2H5O2 + 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; + // species 47: C3H3 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; - // species 61: IC4H9O2 + 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; + // species 48: C3H2 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; - // species 69: IC4KETII + 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; + // species 142: N2 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; - } - - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 + 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; + } else { + // species 1: H2 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; - // species 26: C2H3 + 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; + // species 2: O 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; - // species 85: AC5H9O-C + 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; + // species 3: O2 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; - // species 99: ACC6H10 + 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; + // species 5: H2O 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; - // species 123: BC8H16OOH-A + 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; + // species 6: HO2 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; - // species 124: BC8H16OOH-D + 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; + // species 7: H2O2 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; - // species 139: IC8KETDB + 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; + // species 21: CH2 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; - } else { - // species 25: C2H4 + 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; + // species 22: CH2(S) 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; - // species 26: C2H3 + 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; + // species 30: CH2CO 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; - // species 85: AC5H9O-C + 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; + // species 31: HCCO 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; - // species 99: ACC6H10 + 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; + // species 47: C3H3 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; - // species 123: BC8H16OOH-A + 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; + // species 48: C3H2 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; - // species 124: BC8H16OOH-D + 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; + // 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; + } + + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO 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; - // species 139: IC8KETDB + 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; + } else { + // species 87: CH3CHCHO 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; + 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; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO 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; - // species 50: C3H6OOH2-1 + 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; + } else { + // species 39: C2H5CO 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; + 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; + } + + // 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; } else { - // species 27: C2H2 + // species 18: CH3O2 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; - // species 50: C3H6OOH2-1 + 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; + } + + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H 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; + 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; + } 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; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO 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; + 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; } else { - // species 28: CH3CHO + // species 13: O2CHO 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; + 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; } // species with midpoint at T=1371 kelvin @@ -15947,235 +15451,352 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0111014898199338; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 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; - // species 37: C2H3CHO + 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; + // species 78: CH2CCH2OH 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; - // species 59: IC4H7 + 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; + } else { + // species 57: TC4H9 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; - // species 82: CC5H10 + 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; + // species 78: CH2CCH2OH 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; - // species 89: CC6H12 + 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; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 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; - // species 104: NEOC5H10OOH + 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; + } 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; + } + + // 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; + } 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; + } + + // 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; + // 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; + } 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; + // 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; + } + + // 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; + // 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; + } 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; + // 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; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 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; - // species 109: BC8H17 + 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; + } else { + // species 55: SC4H9 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; - // species 114: AC8H17O2 + 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; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 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; - // species 117: DC8H17O2 + 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; + // species 44: C3H5-T 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; - // species 131: AC8H16OOH-BO2 + 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; + } else { + // species 35: CH3COCH3 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; - // species 132: BC8H16OOH-AO2 + 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; + // species 44: C3H5-T 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; - // species 133: BC8H16OOH-DO2 + 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; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 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; - // species 135: DC8H16OOH-BO2 + 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; + } else { + // species 23: C2H6 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; - // species 137: IC8KETBA + 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; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH 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; - // species 138: IC8KETBD + 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; + // species 92: YC7H15 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; + 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; } else { - // species 32: C2H5O + // species 70: IC4H7OH 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; - // species 37: C2H3CHO + 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; + // species 92: YC7H15 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; - // species 59: IC4H7 + 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; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 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; - // species 82: CC5H10 + 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; + // species 81: BC5H10 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) * + 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; - // 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; - // 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; - // species 109: BC8H17 + } else { + // species 68: IC4H8OOH-IO2 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; - // species 114: AC8H17O2 + 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; + // species 81: BC5H10 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; - // species 117: DC8H17O2 + 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; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 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; - // species 131: AC8H16OOH-BO2 + 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; + // species 56: IC4H9 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; - // species 132: BC8H16OOH-AO2 + 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; + // species 65: IC4H7O 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; - // species 133: BC8H16OOH-DO2 + 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; + // species 77: TC3H6O2CHO 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; - // species 135: DC8H16OOH-BO2 + 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; + } else { + // species 51: C3H6OOH2-1O2 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; - // species 137: IC8KETBA + 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; + // species 56: IC4H9 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; - // species 138: IC8KETBD + 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; + // species 65: IC4H7O 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; + 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; + // 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; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 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; - } else { - // species 34: C2H3O1-2 + 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; + // species 33: C2H5O2 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; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 + 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; + // species 61: IC4H9O2 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; - // species 44: C3H5-T + 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; + // species 69: IC4KETII 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; + 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; } else { - // species 35: CH3COCH3 + // species 24: C2H5 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; - // species 44: C3H5-T + 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; + // species 33: C2H5O2 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; + 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; + // 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; + // 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; } // species with midpoint at T=1388 kelvin @@ -16255,132 +15876,105 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 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; - } else { - // species 39: C2H5CO + 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; + // species 67: TC3H6CHO 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; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 + 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; + // species 88: BC6H12 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; - } else { - // species 40: IC3H7 + 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; + // species 90: C5H10-2 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; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A + 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; + // species 91: IC4H7-I1 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; - // species 63: TC4H9O + 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; + // species 96: YC7H13-Y2 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; - // species 73: IC3H5CO + 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; + // species 122: AC8H16OOH-C 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; - // species 75: IC3H6CO + 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; + // species 126: DC8H16OOH-C 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; - // species 106: TC4H9CO + 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; + } else { + // species 20: CH3 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; - // species 113: JC8H16 + 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; + // species 67: TC3H6CHO 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; - } else { - // species 42: C3H5-A + 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; + // species 88: BC6H12 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; - // species 63: TC4H9O + 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; + // species 90: C5H10-2 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; - // species 73: IC3H5CO + 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; + // species 91: IC4H7-I1 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; - // species 75: IC3H6CO + 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; + // species 96: YC7H13-Y2 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; - // species 106: TC4H9CO + 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; + // species 122: AC8H16OOH-C 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; - // species 113: JC8H16 + 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; + // species 126: DC8H16OOH-C 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; + 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; } // species with midpoint at T=1390 kelvin @@ -16496,320 +16090,319 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0088354833009366; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO 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; - // species 46: C3H4-A + 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; + // species 80: AC5H10 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; - // species 54: CH3CHCO + 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; + // species 83: AC5H9-C 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; + 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; + // 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; } else { - // species 45: C3H4-P + // species 66: IC3H7CHO 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; - // species 46: C3H4-A + 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; + // species 80: AC5H10 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; - // species 54: CH3CHCO + 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; + // species 83: AC5H9-C 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; + 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; + // 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; } - // 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; - // 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; - // 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; - // species 77: TC3H6O2CHO + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH 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; - } else { - // species 51: C3H6OOH2-1O2 + 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; + // species 93: XC7H14 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; - // species 56: IC4H9 + 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; + // species 94: YC7H14 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; - // species 65: IC4H7O + 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; + // species 95: XC7H13-Z 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; - // species 77: TC3H6O2CHO + 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; + // species 103: NEOC5H11O2 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; - } - - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 + 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; + // species 134: CC8H16OOH-AO2 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; + 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; } else { - // species 55: SC4H9 + // species 76: IC4H7OOH 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; - } - - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 + 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; + // species 93: XC7H14 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; - // species 78: CH2CCH2OH + 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; + // species 94: YC7H14 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; - } else { - // species 57: TC4H9 + 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; + // species 95: XC7H13-Z 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; - // species 78: CH2CCH2OH + 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; + // species 103: NEOC5H11O2 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; + 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; + // 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; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O 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; - // species 80: AC5H10 + 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; + // species 37: C2H3CHO 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; - // species 83: AC5H9-C + 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; + // species 59: IC4H7 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; - // species 97: YC7H13O-Y2 + 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; + // species 82: CC5H10 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; - } else { - // species 66: IC3H7CHO + 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; + // species 89: CC6H12 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; - // species 80: AC5H10 + 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; + // species 104: NEOC5H10OOH 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; - // species 83: AC5H9-C + 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; + // species 109: BC8H17 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; - // species 97: YC7H13O-Y2 + 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; + // species 114: AC8H17O2 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; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 + 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; + // species 117: DC8H17O2 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; - // species 81: BC5H10 + 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; + // species 131: AC8H16OOH-BO2 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; - } else { - // species 68: IC4H8OOH-IO2 + 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; + // species 132: BC8H16OOH-AO2 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; - // species 81: BC5H10 + 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; + // species 133: BC8H16OOH-DO2 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; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH + 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; + // species 135: DC8H16OOH-BO2 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; - // species 92: YC7H15 + 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; + // species 137: IC8KETBA 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; + 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; + // 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; } else { - // species 70: IC4H7OH + // species 32: C2H5O 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; - // species 92: YC7H15 + 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; + // species 37: C2H3CHO 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; - } - - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO + 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; + // species 59: IC4H7 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; - // species 105: TC4H9CHO + 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; + // species 82: CC5H10 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; - // species 107: IC8H18 + 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; + // species 89: CC6H12 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; - // species 108: AC8H17 + 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; + // species 104: NEOC5H10OOH 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; - // species 111: DC8H17 + 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; + // species 109: BC8H17 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) * + 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; - } else { - // species 72: IC3H5CHO + // species 114: AC8H17O2 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; - // species 105: TC4H9CHO + 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; + // 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; + // 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; + // species 132: BC8H16OOH-AO2 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; - // species 107: IC8H18 + 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; + // species 133: BC8H16OOH-DO2 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; - // species 108: AC8H17 + 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; + // species 135: DC8H16OOH-BO2 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; - // species 111: DC8H17 + 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; + // species 137: IC8KETBA 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; + 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; + // 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; } // species with midpoint at T=1394 kelvin @@ -16925,98 +16518,235 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0088354833009366; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 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; - // species 93: XC7H14 + 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; + // species 26: C2H3 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; - // species 94: YC7H14 + 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; + // species 85: AC5H9O-C 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; - // species 95: XC7H13-Z + 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; + // species 99: ACC6H10 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; - // species 103: NEOC5H11O2 + 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; + // species 123: BC8H16OOH-A 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; - // species 134: CC8H16OOH-AO2 + 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; + // species 124: BC8H16OOH-D 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; + 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; + // 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; } else { - // species 76: IC4H7OOH + // species 25: C2H4 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; - // species 93: XC7H14 + 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; + // 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; + // 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; + // 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; + // 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; + // 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; + // 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; + } + + // 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; + // 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; + // 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; + // 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; + // 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; + } 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; + // 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; + // 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; + // 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; + // 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; + } + + // 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; + // 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; + // 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; + // 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; + // species 106: TC4H9CO 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; - // species 94: YC7H14 + 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; + // species 113: JC8H16 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; - // species 95: XC7H13-Z + 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; + } else { + // species 42: C3H5-A 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; - // species 103: NEOC5H11O2 + 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; + // species 63: TC4H9O 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; - // species 134: CC8H16OOH-AO2 + 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; + // species 73: IC3H5CO 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; - } - - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO + 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; + // species 75: IC3H6CO 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; - } else { - // species 87: CH3CHCHO + 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; + // species 106: TC4H9CO 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; + 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; + // 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; } // species with midpoint at T=1398 kelvin @@ -17058,287 +16788,156 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) (+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; - } - - // 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; - } 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; - } - - // 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; - // 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; - } 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; - // 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; - } - - // 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; - } 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; - } - - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; -} - -// get mean internal energy in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) -{ - amrex::Real result = 0; - amrex::Real uml[143]; // temporary energy array - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // perform dot product - for (int id = 0; id < 143; ++id) { - result += x[id] * uml[id]; - } - - ubml = result * RT; -} - -// get mean internal energy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) -{ - 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 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 + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH 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; + 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; } else { - // species 1: H2 + // species 15: CH2OH 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 + 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; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P 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 + 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; + // species 46: C3H4-A 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 + 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; + // species 54: CH3CHCO 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 + 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; + } else { + // species 45: C3H4-P 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 + 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; + // species 46: C3H4-A 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 + 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; + // species 54: CH3CHCO 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) + 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; + } + + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC 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 + 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; + } else { + // species 129: IC8ETERAC 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 + 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; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO 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 + 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; + } else { + // species 38: C2H3CO 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 + 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; + } + + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB 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 + 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; + // species 130: IC8ETERBD 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; + 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; + } 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; + // 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; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 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; + 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; + // 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; } else { - // species 4: OH + // species 27: C2H2 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; + 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; + // 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; } // species with midpoint at T=1429 kelvin @@ -17346,45 +16945,62 @@ 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; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 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 + 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; + } else { + // species 102: NEOC5H11 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; + 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; + } + + // 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; + // 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; } else { - // species 9: CO2 + // species 19: CH4 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 + 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; + // species 86: CC5H9O-B 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; + 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; } // species with midpoint at T=1486 kelvin @@ -17392,477 +17008,454 @@ 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; } + // 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; + } 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; + } + + // 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; + } 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; + } + // 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 - + (+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; } - // 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 + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH 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; + 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; } 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 + // species 4: OH 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; + 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; } - // 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; - } + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - // 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; - } + hbms = result * RT; +} - // 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; - } +// get mean internal energy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +{ + amrex::Real result = 0; + amrex::Real uml[143]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // 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; + // perform dot product + for (int id = 0; id < 143; ++id) { + result += x[id] * uml[id]; } - // 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; - } + ubml = result * RT; +} - // 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; - } +// get mean internal energy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +{ + 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=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 + // species with no change across T + // species 0: H + result += + y[0] * (+1.50000000e+00 + 2.54716300e+04 * invT) * 0.9920634920634921; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; - } - - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 + 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[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 + 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[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; - } - - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO 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 + 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[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 + 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; + } + + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO 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 + 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[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 + 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; + } + + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 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 + 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[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 + 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; + } + + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H 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; + 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 25: C2H4 + // species 17: CH3O2H 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 + 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; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO 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 + 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[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 + 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; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO 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 + 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[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 + 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[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 + 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[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; + 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; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 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 + 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[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; + 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 27: C2H2 + // species 57: TC4H9 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 + 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[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; + 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; + } + + // 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; } // species with midpoint at T=1377 kelvin @@ -17882,264 +17475,289 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0226999296302181; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO 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 + 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[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; + 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 29: CH3CO + // species 12: HO2CHO 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 + 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[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; + 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; } - // 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 + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 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 + 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[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 + 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[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 + 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[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 + 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; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 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 + 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[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 + 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; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 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 + 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[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 + 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[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 + 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[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 + 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; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 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 + 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[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 + 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; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH 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 + 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[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; + 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 32: C2H5O + // species 70: IC4H7OH 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 + 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[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 + 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; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 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 + 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[82] * - (+1.36491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + - 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - 1.11652332e+04 * invT) * + 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; - // 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 + } else { + // species 68: IC4H8OOH-IO2 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 + 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[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 + 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; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 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 + 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[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; - } - - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 + 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[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 + 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[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; + 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 35: CH3COCH3 + // species 24: C2H5 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 + 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[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; + 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; } // species with midpoint at T=1388 kelvin @@ -18219,132 +17837,105 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0112215813452432; } - // 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; - } - - // 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; - } - - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 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 + 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[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; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A + 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[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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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 42: C3H5-A + // species 20: CH3 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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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; } // species with midpoint at T=1390 kelvin @@ -18442,162 +18033,22 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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 + 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[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 + 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[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; + 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; } // species with midpoint at T=1391 kelvin @@ -18653,127 +18104,266 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0088354833009366; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH 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 + 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[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; + 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 68: IC4H8OOH-IO2 + // species 76: IC4H7OOH 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 + 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[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; + 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; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O 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 + 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[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; + 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 70: IC4H7OH + // species 32: C2H5O 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 + 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[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; - } - - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO + 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[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 + 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[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 + 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[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 + 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[108] * - (-4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.33514196e+03 * invT) * + 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 111: DC8H17 + // species 114: AC8H17O2 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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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; } // species with midpoint at T=1394 kelvin @@ -18859,128 +18449,265 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + 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; + } + + // 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; + } + + // 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[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 + 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[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 + 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[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 + 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[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; + 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; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A 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 + 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[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 + 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[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 + 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[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 + 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[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 + 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[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; + 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 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 + // species 42: C3H5-A 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 + 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[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 + 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[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 + 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[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; - } - - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO + 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[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 + 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[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; + 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; } // species with midpoint at T=1398 kelvin @@ -19006,39 +18733,114 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) } 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 + 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; + } + + // 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; + } + + // 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; + } + + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC 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 + 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[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; + 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; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO 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; + 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 102: NEOC5H11 + // species 38: C2H3CO 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; + 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; } // species with midpoint at T=1403 kelvin @@ -19070,21 +18872,193 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0077993994462426; } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 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; + 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 129: IC8ETERAC + // species 27: C2H2 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; + 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; + } + + // 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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H b/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H index 9c93342eb..7e8570fff 100644 --- a/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H +++ b/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H @@ -312,17 +312,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = +2.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - - 3.04378151e-09 * T3 + 7.46071562e-13 * T4; - } else { - // species 0: N2 - species[0] = +1.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + - 1.32881379e-10 * T3 - 1.02767442e-14 * T4; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -364,17 +353,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.25425207e-09 * T3 - 1.19639109e-13 * T4; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +1.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + - 4.87810165e-12 * T3 - 1.45539320e-15 * T4; - } else { - // species 2: H - species[2] = +1.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - - 2.12551791e-13 * T3 + 2.44479191e-17 * T4; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -386,49 +364,26 @@ cv_R(amrex::Real* species, const amrex::Real T) 3.85875896e-11 * T3 + 4.38918689e-15 * T4; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = +3.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - - 1.80243079e-09 * T3 + 3.32483293e-13 * T4; - } else { - // species 5: H2O - species[5] = +1.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + - 1.43361552e-10 * T3 - 1.00857817e-14 * T4; - } - - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = +2.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - - 1.02359508e-09 * T3 + 1.58829629e-13 * T4; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +3.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - + 1.18459406e-08 * T3 + 4.00593954e-12 * T4; } else { - // species 6: OH - species[6] = +1.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + - 1.28346806e-10 * T3 - 1.05735894e-14 * T4; + // species 21: HCO + species[21] = +1.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + + 7.21357798e-10 * T3 - 7.43521409e-14 * T4; } - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = +2.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + - 1.16720661e-09 * T3 - 1.47618105e-13 * T4; - // species 13: CH2 - species[13] = +2.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - - 4.31788591e-10 * T3 + 7.58292874e-14 * T4; - // species 17: CH3OH - species[17] = -1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + - 2.29304341e-09 * T3 - 2.59952013e-13 * T4; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + species[2] = +1.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + + 4.87810165e-12 * T3 - 1.45539320e-15 * T4; } else { - // species 7: H2O2 - species[7] = +3.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + - 1.92615285e-10 * T3 - 1.22581990e-14 * T4; - // species 13: CH2 - species[13] = +1.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + - 2.21273744e-10 * T3 - 1.48738147e-14 * T4; - // species 17: CH3OH - species[17] = +1.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + - 1.01068070e-09 * T3 - 8.18460823e-14 * T4; + // species 2: H + species[2] = +1.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - + 2.12551791e-13 * T3 + 2.44479191e-17 * T4; } // species with midpoint at T=960 kelvin @@ -442,15 +397,26 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.91200070e-10 * T3 - 1.67855286e-14 * T4; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +1.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + - 3.28225360e-09 * T3 - 5.48722482e-13 * T4; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +3.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - + 5.95950381e-09 * T3 + 1.58314628e-12 * T4; } else { - // species 10: CO2 - species[10] = +3.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + - 1.43892920e-10 * T3 - 7.62581414e-15 * T4; + // species 14: CH2(S) + species[14] = +1.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + + 2.74980411e-10 * T3 - 2.36795472e-14 * T4; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = +2.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - + 3.04378151e-09 * T3 + 7.46071562e-13 * T4; + } else { + // species 0: N2 + species[0] = +1.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + + 1.32881379e-10 * T3 - 1.02767442e-14 * T4; } // species with midpoint at T=1060 kelvin @@ -464,15 +430,37 @@ cv_R(amrex::Real* species, const amrex::Real T) 3.74402648e-10 * T3 - 2.48151349e-14 * T4; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +3.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - - 5.95950381e-09 * T3 + 1.58314628e-12 * T4; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = +1.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + + 4.62498416e-09 * T3 - 8.08499162e-13 * T4; } else { - // species 14: CH2(S) - species[14] = +1.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + - 2.74980411e-10 * T3 - 2.36795472e-14 * T4; + // species 19: CH2OH + species[19] = +4.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + + 3.36085905e-10 * T3 - 2.00987482e-14 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + species[5] = +3.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - + 1.80243079e-09 * T3 + 3.32483293e-13 * T4; + } else { + // species 5: H2O + species[5] = +1.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + + 1.43361552e-10 * T3 - 1.00857817e-14 * T4; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = +1.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + + 3.28225360e-09 * T3 - 5.48722482e-13 * T4; + } else { + // species 10: CO2 + species[10] = +3.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + + 1.43892920e-10 * T3 - 7.62581414e-15 * T4; } // species with midpoint at T=1590 kelvin @@ -486,6 +474,17 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.23973494e-10 * T3 - 9.56348515e-15 * T4; } + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + species[6] = +2.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - + 1.02359508e-09 * T3 + 1.58829629e-13 * T4; + } else { + // species 6: OH + species[6] = +1.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + + 1.28346806e-10 * T3 - 1.05735894e-14 * T4; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -497,26 +496,38 @@ cv_R(amrex::Real* species, const amrex::Real T) 2.13335009e-10 * T3 - 5.61816409e-15 * T4; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +1.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + - 4.62498416e-09 * T3 - 8.08499162e-13 * T4; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + species[7] = +2.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + + 1.16720661e-09 * T3 - 1.47618105e-13 * T4; + // species 13: CH2 + species[13] = +2.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - + 4.31788591e-10 * T3 + 7.58292874e-14 * T4; + // species 17: CH3OH + species[17] = -1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + + 2.29304341e-09 * T3 - 2.59952013e-13 * T4; } else { - // species 19: CH2OH - species[19] = +4.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + - 3.36085905e-10 * T3 - 2.00987482e-14 * T4; + // species 7: H2O2 + species[7] = +3.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + + 1.92615285e-10 * T3 - 1.22581990e-14 * T4; + // species 13: CH2 + species[13] = +1.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + + 2.21273744e-10 * T3 - 1.48738147e-14 * T4; + // species 17: CH3OH + species[17] = +1.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + + 1.01068070e-09 * T3 - 8.18460823e-14 * T4; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +3.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - - 1.18459406e-08 * T3 + 4.00593954e-12 * T4; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = +2.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + + 8.69165170e-10 * T3 - 1.27218840e-13 * T4; } else { - // species 21: HCO - species[21] = +1.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + - 7.21357798e-10 * T3 - 7.43521409e-14 * T4; + // species 24: O2- + species[24] = +3.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + + 7.35459780e-12 * T3 - 3.85586520e-16 * T4; } // species with midpoint at T=3654.18 kelvin @@ -541,17 +552,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.08783180e-12 * T3 - 1.80908370e-17 * T4; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +2.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + - 8.69165170e-10 * T3 - 1.27218840e-13 * T4; - } else { - // species 24: O2- - species[24] = +3.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + - 7.35459780e-12 * T3 - 3.85586520e-16 * T4; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -559,8 +559,7 @@ cv_R(amrex::Real* species, const amrex::Real T) 7.26483330e-26 * T3 + 1.30662470e-30 * T4; } else { // species 25: E - species[25] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[25] = +1.50000000e+00; } } @@ -572,17 +571,6 @@ cp_R(amrex::Real* species, const amrex::Real 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] = +3.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - - 3.04378151e-09 * T3 + 7.46071562e-13 * T4; - } else { - // species 0: N2 - species[0] = +2.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + - 1.32881379e-10 * T3 - 1.02767442e-14 * T4; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -624,17 +612,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.25425207e-09 * T3 - 1.19639109e-13 * T4; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +2.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + - 4.87810165e-12 * T3 - 1.45539320e-15 * T4; - } else { - // species 2: H - species[2] = +2.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - - 2.12551791e-13 * T3 + 2.44479191e-17 * T4; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -646,49 +623,26 @@ cp_R(amrex::Real* species, const amrex::Real T) 3.85875896e-11 * T3 + 4.38918689e-15 * T4; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = +4.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - - 1.80243079e-09 * T3 + 3.32483293e-13 * T4; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +4.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - + 1.18459406e-08 * T3 + 4.00593954e-12 * T4; } else { - // species 5: H2O - species[5] = +2.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + - 1.43361552e-10 * T3 - 1.00857817e-14 * T4; + // species 21: HCO + species[21] = +2.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + + 7.21357798e-10 * T3 - 7.43521409e-14 * T4; } - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = +3.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - - 1.02359508e-09 * T3 + 1.58829629e-13 * T4; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + species[2] = +2.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + + 4.87810165e-12 * T3 - 1.45539320e-15 * T4; } else { - // species 6: OH - species[6] = +2.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + - 1.28346806e-10 * T3 - 1.05735894e-14 * T4; - } - - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = +3.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + - 1.16720661e-09 * T3 - 1.47618105e-13 * T4; - // species 13: CH2 - species[13] = +3.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - - 4.31788591e-10 * T3 + 7.58292874e-14 * T4; - // species 17: CH3OH - species[17] = +8.47330479e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + - 2.29304341e-09 * T3 - 2.59952013e-13 * T4; - } else { - // species 7: H2O2 - species[7] = +4.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + - 1.92615285e-10 * T3 - 1.22581990e-14 * T4; - // species 13: CH2 - species[13] = +2.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + - 2.21273744e-10 * T3 - 1.48738147e-14 * T4; - // species 17: CH3OH - species[17] = +2.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + - 1.01068070e-09 * T3 - 8.18460823e-14 * T4; + // species 2: H + species[2] = +2.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - + 2.12551791e-13 * T3 + 2.44479191e-17 * T4; } // species with midpoint at T=960 kelvin @@ -702,15 +656,26 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.91200070e-10 * T3 - 1.67855286e-14 * T4; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +2.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + - 3.28225360e-09 * T3 - 5.48722482e-13 * T4; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +4.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - + 5.95950381e-09 * T3 + 1.58314628e-12 * T4; } else { - // species 10: CO2 - species[10] = +4.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + - 1.43892920e-10 * T3 - 7.62581414e-15 * T4; + // species 14: CH2(S) + species[14] = +2.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + + 2.74980411e-10 * T3 - 2.36795472e-14 * T4; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = +3.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - + 3.04378151e-09 * T3 + 7.46071562e-13 * T4; + } else { + // species 0: N2 + species[0] = +2.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + + 1.32881379e-10 * T3 - 1.02767442e-14 * T4; } // species with midpoint at T=1060 kelvin @@ -724,15 +689,37 @@ cp_R(amrex::Real* species, const amrex::Real T) 3.74402648e-10 * T3 - 2.48151349e-14 * T4; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +4.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - - 5.95950381e-09 * T3 + 1.58314628e-12 * T4; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = +2.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + + 4.62498416e-09 * T3 - 8.08499162e-13 * T4; } else { - // species 14: CH2(S) - species[14] = +2.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + - 2.74980411e-10 * T3 - 2.36795472e-14 * T4; + // species 19: CH2OH + species[19] = +5.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + + 3.36085905e-10 * T3 - 2.00987482e-14 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + species[5] = +4.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - + 1.80243079e-09 * T3 + 3.32483293e-13 * T4; + } else { + // species 5: H2O + species[5] = +2.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + + 1.43361552e-10 * T3 - 1.00857817e-14 * T4; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = +2.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + + 3.28225360e-09 * T3 - 5.48722482e-13 * T4; + } else { + // species 10: CO2 + species[10] = +4.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + + 1.43892920e-10 * T3 - 7.62581414e-15 * T4; } // species with midpoint at T=1590 kelvin @@ -746,6 +733,17 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.23973494e-10 * T3 - 9.56348515e-15 * T4; } + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + species[6] = +3.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - + 1.02359508e-09 * T3 + 1.58829629e-13 * T4; + } else { + // species 6: OH + species[6] = +2.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + + 1.28346806e-10 * T3 - 1.05735894e-14 * T4; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -757,26 +755,38 @@ cp_R(amrex::Real* species, const amrex::Real T) 2.13335009e-10 * T3 - 5.61816409e-15 * T4; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +2.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + - 4.62498416e-09 * T3 - 8.08499162e-13 * T4; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + species[7] = +3.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + + 1.16720661e-09 * T3 - 1.47618105e-13 * T4; + // species 13: CH2 + species[13] = +3.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - + 4.31788591e-10 * T3 + 7.58292874e-14 * T4; + // species 17: CH3OH + species[17] = +8.47330479e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + + 2.29304341e-09 * T3 - 2.59952013e-13 * T4; } else { - // species 19: CH2OH - species[19] = +5.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + - 3.36085905e-10 * T3 - 2.00987482e-14 * T4; + // species 7: H2O2 + species[7] = +4.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + + 1.92615285e-10 * T3 - 1.22581990e-14 * T4; + // species 13: CH2 + species[13] = +2.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + + 2.21273744e-10 * T3 - 1.48738147e-14 * T4; + // species 17: CH3OH + species[17] = +2.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + + 1.01068070e-09 * T3 - 8.18460823e-14 * T4; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +4.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - - 1.18459406e-08 * T3 + 4.00593954e-12 * T4; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = +3.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + + 8.69165170e-10 * T3 - 1.27218840e-13 * T4; } else { - // species 21: HCO - species[21] = +2.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + - 7.21357798e-10 * T3 - 7.43521409e-14 * T4; + // species 24: O2- + species[24] = +4.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + + 7.35459780e-12 * T3 - 3.85586520e-16 * T4; } // species with midpoint at T=3654.18 kelvin @@ -801,17 +811,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.08783180e-12 * T3 - 1.80908370e-17 * T4; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +3.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + - 8.69165170e-10 * T3 - 1.27218840e-13 * T4; - } else { - // species 24: O2- - species[24] = +4.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + - 7.35459780e-12 * T3 - 3.85586520e-16 * T4; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -819,8 +818,7 @@ cp_R(amrex::Real* species, const amrex::Real T) 7.26483330e-26 * T3 + 1.30662470e-30 * T4; } else { // species 25: E - species[25] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[25] = +2.50000000e+00; } } @@ -834,21 +832,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1050 kelvin - if (T < 1050) { - // species 0: N2 - species[0] = -1.062874260000000e+03 * invT + 1.562794840000000e+00 - - 3.731006820000000e+00 * logT + 9.157986500000000e-04 * T - - 7.205411033333332e-07 * T2 + 2.536484591666667e-10 * T3 - - 3.730357810000000e-14 * T4; - } else { - // species 0: N2 - species[0] = -8.698115790000001e+02 * invT - 3.836719770000000e+00 - - 2.811660730000000e+00 * logT - 8.353367650000000e-04 * T + - 1.133329046666667e-07 * T2 - 1.107344825000000e-11 * T3 + - 5.138372100000000e-16 * T4; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -914,21 +897,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 5.981955450000001e-15 * T4; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +2.547378660000000e+04 * invT + 2.944079458000000e+00 - - 2.499505440000000e+00 * logT - 1.495820230000000e-06 * T + - 9.879329316666667e-10 * T2 - 4.065084708333333e-13 * T3 + - 7.276966000000000e-17 * T4; - } else { - // species 2: H - species[2] = +2.547364740000000e+04 * invT + 2.948672158000000e+00 - - 2.500314930000000e+00 * logT + 3.867034140000000e-07 * T - - 1.065575576666667e-10 * T2 + 1.771264925000000e-14 * T3 - - 1.222395955000000e-18 * T4; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -944,69 +912,34 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.194593445000000e-16 * T4; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = -3.028313140000000e+04 * invT + 4.356762201000000e+00 - - 4.060611720000000e+00 * logT + 4.329035945000000e-04 * T - - 5.406825466666667e-07 * T2 + 1.502025658333333e-10 * T3 - - 1.662416465000000e-14 * T4; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +3.836363920000000e+03 * invT - 1.652479099999997e-01 - + 4.034839790000000e+00 * logT + 1.079184320000000e-03 * T - + 1.970564583333333e-06 * T2 + 9.871617166666666e-10 * T3 - + 2.002969770000000e-13 * T4; } else { - // species 5: H2O - species[5] = -2.988756450000000e+04 * invT - 4.244140560000000e+00 - - 2.667770750000000e+00 * logT - 1.528844245000000e-03 * T + - 1.500737351666667e-07 * T2 - 1.194679600000000e-11 * T3 + - 5.042890850000000e-16 * T4; + // species 21: HCO + species[21] = +4.057253300000000e+03 * invT - 8.144600120000000e+00 - + 2.600493180000000e+00 * logT - 2.646391290000000e-03 * T + + 4.486403516666666e-07 * T2 - 6.011314983333334e-11 * T3 + + 3.717607045000000e-15 * T4; } - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = +3.400050470000000e+03 * invT + 3.708071591000000e+00 - - 3.913546310000000e+00 * logT + 8.313796300000000e-04 * T - - 3.848667150000000e-07 * T2 + 8.529959000000000e-11 * T3 - - 7.941481450000000e-15 * T4; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + species[2] = +2.547378660000000e+04 * invT + 2.944079458000000e+00 - + 2.499505440000000e+00 * logT - 1.495820230000000e-06 * T + + 9.879329316666667e-10 * T2 - 4.065084708333333e-13 * T3 + + 7.276966000000000e-17 * T4; } else { - // species 6: OH - species[6] = +3.881107160000000e+03 * invT - 5.283514930000001e+00 - - 2.498673690000000e+00 * logT - 8.331763950000000e-04 * T + - 1.047085860000000e-07 * T2 - 1.069556716666667e-11 * T3 + - 5.286794700000000e-16 * T4; - } - - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = -1.757847850000000e+04 * invT - 3.830946270000000e+00 - - 3.347742240000000e+00 * logT - 3.525027185000000e-03 * T + - 6.408700100000000e-07 * T2 - 9.726721749999999e-11 * T3 + - 7.380905249999999e-15 * T4; - // species 13: CH2 - species[13] = +4.586456990000000e+04 * invT + 2.275363070000000e+00 - - 3.764894600000000e+00 * logT - 7.191959550000000e-04 * T - - 7.926384616666667e-08 * T2 + 3.598238258333333e-11 * T3 - - 3.791464370000000e-15 * T4; - // species 17: CH3OH - species[17] = -2.509625440000000e+04 * invT - 1.874599922100000e+01 - - 8.473304790000000e-01 * logT - 8.154345200000000e-03 * T + - 1.413908268333333e-06 * T2 - 1.910869508333333e-10 * T3 + - 1.299760065000000e-14 * T4; - } else { - // species 7: H2O2 - species[7] = -1.809002200000000e+04 * invT + 5.280508167000000e+00 - - 4.768696390000000e+00 * logT - 1.946189240000000e-03 * T + - 2.023039150000000e-07 * T2 - 1.605127375000000e-11 * T3 + - 6.129099500000000e-16 * T4; - // species 13: CH2 - species[13] = +4.620734920000000e+04 * invT - 3.830116800000000e+00 - - 2.812729720000000e+00 * logT - 1.777156940000000e-03 * T + - 2.146142050000000e-07 * T2 - 1.843947866666667e-11 * T3 + - 7.436907349999999e-16 * T4; - // species 17: CH3OH - species[17] = -2.576934090000000e+04 * invT - 6.757190100000001e+00 - - 2.717015300000000e+00 * logT - 6.076917650000000e-03 * T + - 8.368450516666667e-07 * T2 - 8.422339166666667e-11 * T3 + - 4.092304115000000e-15 * T4; + // species 2: H + species[2] = +2.547364740000000e+04 * invT + 2.948672158000000e+00 - + 2.500314930000000e+00 * logT + 3.867034140000000e-07 * T - + 1.065575576666667e-10 * T2 + 1.771264925000000e-14 * T3 - + 1.222395955000000e-18 * T4; } // species with midpoint at T=960 kelvin @@ -1024,19 +957,34 @@ gibbs(amrex::Real* species, const amrex::Real T) 8.392764300000001e-16 * T4; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = -4.836260670000000e+04 * invT - 7.761779929999999e+00 - - 2.316843470000000e+00 * logT - 4.613775180000000e-03 * T + - 1.292756821666666e-06 * T2 - 2.735211333333333e-10 * T3 + - 2.743612410000000e-14 * T4; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +5.036694070000000e+04 * invT + 4.884856942000000e+00 - + 4.181854340000000e+00 * logT + 1.105671570000000e-03 * T - + 1.285879235000000e-06 * T2 + 4.966253174999999e-10 * T3 - + 7.915731400000000e-14 * T4; } else { - // species 10: CO2 - species[10] = -4.905626390000000e+04 * invT + 7.058529200000000e+00 - - 4.708764680000000e+00 * logT - 1.314573520000000e-03 * T + - 1.551010770000000e-07 * T2 - 1.199107666666667e-11 * T3 + - 3.812907069999999e-16 * T4; + // species 14: CH2(S) + species[14] = +5.064290790000000e+04 * invT - 3.357120840000000e+00 - + 2.759342990000000e+00 * logT - 1.827341535000000e-03 * T + + 2.259831900000000e-07 * T2 - 2.291503425000000e-11 * T3 + + 1.183977360000000e-15 * T4; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = -1.062874260000000e+03 * invT + 1.562794840000000e+00 - + 3.731006820000000e+00 * logT + 9.157986500000000e-04 * T - + 7.205411033333332e-07 * T2 + 2.536484591666667e-10 * T3 - + 3.730357810000000e-14 * T4; + } else { + // species 0: N2 + species[0] = -8.698115790000001e+02 * invT - 3.836719770000000e+00 - + 2.811660730000000e+00 * logT - 8.353367650000000e-04 * T + + 1.133329046666667e-07 * T2 - 1.107344825000000e-11 * T3 + + 5.138372100000000e-16 * T4; } // species with midpoint at T=1060 kelvin @@ -1054,19 +1002,49 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.240756745000000e-15 * T4; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +5.036694070000000e+04 * invT + 4.884856942000000e+00 - - 4.181854340000000e+00 * logT + 1.105671570000000e-03 * T - - 1.285879235000000e-06 * T2 + 4.966253174999999e-10 * T3 - - 7.915731400000000e-14 * T4; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = -3.302221060000000e+03 * invT - 9.917981910000000e+00 - + 2.348215790000000e+00 * logT - 6.980008400000000e-03 * T + + 1.810536766666667e-06 * T2 - 3.854153466666667e-10 * T3 + + 4.042495810000000e-14 * T4; } else { - // species 14: CH2(S) - species[14] = +5.064290790000000e+04 * invT - 3.357120840000000e+00 - - 2.759342990000000e+00 * logT - 1.827341535000000e-03 * T + - 2.259831900000000e-07 * T2 - 2.291503425000000e-11 * T3 + - 1.183977360000000e-15 * T4; + // species 19: CH2OH + species[19] = -4.035841430000000e+03 * invT + 6.620590230000000e+00 - + 5.045349500000000e+00 * logT - 3.013635295000000e-03 * T + + 3.523113683333333e-07 * T2 - 2.800715875000000e-11 * T3 + + 1.004937410000000e-15 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + species[5] = -3.028313140000000e+04 * invT + 4.356762201000000e+00 - + 4.060611720000000e+00 * logT + 4.329035945000000e-04 * T - + 5.406825466666667e-07 * T2 + 1.502025658333333e-10 * T3 - + 1.662416465000000e-14 * T4; + } else { + // species 5: H2O + species[5] = -2.988756450000000e+04 * invT - 4.244140560000000e+00 - + 2.667770750000000e+00 * logT - 1.528844245000000e-03 * T + + 1.500737351666667e-07 * T2 - 1.194679600000000e-11 * T3 + + 5.042890850000000e-16 * T4; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = -4.836260670000000e+04 * invT - 7.761779929999999e+00 - + 2.316843470000000e+00 * logT - 4.613775180000000e-03 * T + + 1.292756821666666e-06 * T2 - 2.735211333333333e-10 * T3 + + 2.743612410000000e-14 * T4; + } else { + // species 10: CO2 + species[10] = -4.905626390000000e+04 * invT + 7.058529200000000e+00 - + 4.708764680000000e+00 * logT - 1.314573520000000e-03 * T + + 1.551010770000000e-07 * T2 - 1.199107666666667e-11 * T3 + + 3.812907069999999e-16 * T4; } // species with midpoint at T=1590 kelvin @@ -1084,6 +1062,21 @@ gibbs(amrex::Real* species, const amrex::Real T) 4.781742575000000e-16 * T4; } + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + species[6] = +3.400050470000000e+03 * invT + 3.708071591000000e+00 - + 3.913546310000000e+00 * logT + 8.313796300000000e-04 * T - + 3.848667150000000e-07 * T2 + 8.529959000000000e-11 * T3 - + 7.941481450000000e-15 * T4; + } else { + // species 6: OH + species[6] = +3.881107160000000e+03 * invT - 5.283514930000001e+00 - + 2.498673690000000e+00 * logT - 8.331763950000000e-04 * T + + 1.047085860000000e-07 * T2 - 1.069556716666667e-11 * T3 + + 5.286794700000000e-16 * T4; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -1099,34 +1092,54 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.809082045000000e-16 * T4; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = -3.302221060000000e+03 * invT - 9.917981910000000e+00 - - 2.348215790000000e+00 * logT - 6.980008400000000e-03 * T + - 1.810536766666667e-06 * T2 - 3.854153466666667e-10 * T3 + - 4.042495810000000e-14 * T4; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + species[7] = -1.757847850000000e+04 * invT - 3.830946270000000e+00 - + 3.347742240000000e+00 * logT - 3.525027185000000e-03 * T + + 6.408700100000000e-07 * T2 - 9.726721749999999e-11 * T3 + + 7.380905249999999e-15 * T4; + // species 13: CH2 + species[13] = +4.586456990000000e+04 * invT + 2.275363070000000e+00 - + 3.764894600000000e+00 * logT - 7.191959550000000e-04 * T - + 7.926384616666667e-08 * T2 + 3.598238258333333e-11 * T3 - + 3.791464370000000e-15 * T4; + // species 17: CH3OH + species[17] = -2.509625440000000e+04 * invT - 1.874599922100000e+01 - + 8.473304790000000e-01 * logT - 8.154345200000000e-03 * T + + 1.413908268333333e-06 * T2 - 1.910869508333333e-10 * T3 + + 1.299760065000000e-14 * T4; } else { - // species 19: CH2OH - species[19] = -4.035841430000000e+03 * invT + 6.620590230000000e+00 - - 5.045349500000000e+00 * logT - 3.013635295000000e-03 * T + - 3.523113683333333e-07 * T2 - 2.800715875000000e-11 * T3 + - 1.004937410000000e-15 * T4; + // species 7: H2O2 + species[7] = -1.809002200000000e+04 * invT + 5.280508167000000e+00 - + 4.768696390000000e+00 * logT - 1.946189240000000e-03 * T + + 2.023039150000000e-07 * T2 - 1.605127375000000e-11 * T3 + + 6.129099500000000e-16 * T4; + // species 13: CH2 + species[13] = +4.620734920000000e+04 * invT - 3.830116800000000e+00 - + 2.812729720000000e+00 * logT - 1.777156940000000e-03 * T + + 2.146142050000000e-07 * T2 - 1.843947866666667e-11 * T3 + + 7.436907349999999e-16 * T4; + // species 17: CH3OH + species[17] = -2.576934090000000e+04 * invT - 6.757190100000001e+00 - + 2.717015300000000e+00 * logT - 6.076917650000000e-03 * T + + 8.368450516666667e-07 * T2 - 8.422339166666667e-11 * T3 + + 4.092304115000000e-15 * T4; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +3.836363920000000e+03 * invT - 1.652479099999997e-01 - - 4.034839790000000e+00 * logT + 1.079184320000000e-03 * T - - 1.970564583333333e-06 * T2 + 9.871617166666666e-10 * T3 - - 2.002969770000000e-13 * T4; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = -6.807479300000000e+03 * invT - 3.658730200000000e+00 - + 3.102171800000000e+00 * logT - 1.399043750000000e-03 * T + + 3.775187666666667e-07 * T2 - 7.243043083333333e-11 * T3 + + 6.360942000000000e-15 * T4; } else { - // species 21: HCO - species[21] = +4.057253300000000e+03 * invT - 8.144600120000000e+00 - - 2.600493180000000e+00 * logT - 2.646391290000000e-03 * T + - 4.486403516666666e-07 * T2 - 6.011314983333334e-11 * T3 + - 3.717607045000000e-15 * T4; + // species 24: O2- + species[24] = -7.242625200000000e+03 * invT + 3.783289729999999e+00 - + 4.259286700000000e+00 * logT - 1.123403600000000e-04 * T + + 8.566325833333332e-09 * T2 - 6.128831500000000e-13 * T3 + + 1.927932600000000e-17 * T4; } // species with midpoint at T=3654.18 kelvin @@ -1159,21 +1172,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.045418500000001e-19 * T4; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = -6.807479300000000e+03 * invT - 3.658730200000000e+00 - - 3.102171800000000e+00 * logT - 1.399043750000000e-03 * T + - 3.775187666666667e-07 * T2 - 7.243043083333333e-11 * T3 + - 6.360942000000000e-15 * T4; - } else { - // species 24: O2- - species[24] = -7.242625200000000e+03 * invT + 3.783289729999999e+00 - - 4.259286700000000e+00 * logT - 1.123403600000000e-04 * T + - 8.566325833333332e-09 * T2 - 6.128831500000000e-13 * T3 + - 1.927932600000000e-17 * T4; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -1184,9 +1182,7 @@ gibbs(amrex::Real* species, const amrex::Real T) } else { // species 25: E species[25] = -7.453750000000000e+02 * invT + 1.423397500000000e+01 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; } } @@ -1200,21 +1196,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1050 kelvin - if (T < 1050) { - // species 0: N2 - species[0] = -1.06287426e+03 * invT + 5.62794840e-01 - - 3.73100682e+00 * logT + 9.15798650e-04 * T - - 7.20541103e-07 * T2 + 2.53648459e-10 * T3 - - 3.73035781e-14 * T4; - } else { - // species 0: N2 - species[0] = -8.69811579e+02 * invT - 4.83671977e+00 - - 2.81166073e+00 * logT - 8.35336765e-04 * T + - 1.13332905e-07 * T2 - 1.10734483e-11 * T3 + - 5.13837210e-16 * T4; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -1280,21 +1261,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 5.98195545e-15 * T4; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +2.54737866e+04 * invT + 1.94407946e+00 - - 2.49950544e+00 * logT - 1.49582023e-06 * T + - 9.87932932e-10 * T2 - 4.06508471e-13 * T3 + - 7.27696600e-17 * T4; - } else { - // species 2: H - species[2] = +2.54736474e+04 * invT + 1.94867216e+00 - - 2.50031493e+00 * logT + 3.86703414e-07 * T - - 1.06557558e-10 * T2 + 1.77126492e-14 * T3 - - 1.22239596e-18 * T4; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -1310,69 +1276,34 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.19459344e-16 * T4; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = -3.02831314e+04 * invT + 3.35676220e+00 - - 4.06061172e+00 * logT + 4.32903595e-04 * T - - 5.40682547e-07 * T2 + 1.50202566e-10 * T3 - - 1.66241647e-14 * T4; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +3.83636392e+03 * invT - 1.16524791e+00 - + 4.03483979e+00 * logT + 1.07918432e-03 * T - + 1.97056458e-06 * T2 + 9.87161717e-10 * T3 - + 2.00296977e-13 * T4; } else { - // species 5: H2O - species[5] = -2.98875645e+04 * invT - 5.24414056e+00 - - 2.66777075e+00 * logT - 1.52884425e-03 * T + - 1.50073735e-07 * T2 - 1.19467960e-11 * T3 + - 5.04289085e-16 * T4; - } - - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = +3.40005047e+03 * invT + 2.70807159e+00 - - 3.91354631e+00 * logT + 8.31379630e-04 * T - - 3.84866715e-07 * T2 + 8.52995900e-11 * T3 - - 7.94148145e-15 * T4; - } else { - // species 6: OH - species[6] = +3.88110716e+03 * invT - 6.28351493e+00 - - 2.49867369e+00 * logT - 8.33176395e-04 * T + - 1.04708586e-07 * T2 - 1.06955672e-11 * T3 + - 5.28679470e-16 * T4; + // species 21: HCO + species[21] = +4.05725330e+03 * invT - 9.14460012e+00 - + 2.60049318e+00 * logT - 2.64639129e-03 * T + + 4.48640352e-07 * T2 - 6.01131498e-11 * T3 + + 3.71760704e-15 * T4; } - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = -1.75784785e+04 * invT - 4.83094627e+00 - - 3.34774224e+00 * logT - 3.52502719e-03 * T + - 6.40870010e-07 * T2 - 9.72672175e-11 * T3 + - 7.38090525e-15 * T4; - // species 13: CH2 - species[13] = +4.58645699e+04 * invT + 1.27536307e+00 - - 3.76489460e+00 * logT - 7.19195955e-04 * T - - 7.92638462e-08 * T2 + 3.59823826e-11 * T3 - - 3.79146437e-15 * T4; - // species 17: CH3OH - species[17] = -2.50962544e+04 * invT - 1.97459992e+01 - - 8.47330479e-01 * logT - 8.15434520e-03 * T + - 1.41390827e-06 * T2 - 1.91086951e-10 * T3 + - 1.29976006e-14 * T4; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + species[2] = +2.54737866e+04 * invT + 1.94407946e+00 - + 2.49950544e+00 * logT - 1.49582023e-06 * T + + 9.87932932e-10 * T2 - 4.06508471e-13 * T3 + + 7.27696600e-17 * T4; } else { - // species 7: H2O2 - species[7] = -1.80900220e+04 * invT + 4.28050817e+00 - - 4.76869639e+00 * logT - 1.94618924e-03 * T + - 2.02303915e-07 * T2 - 1.60512737e-11 * T3 + - 6.12909950e-16 * T4; - // species 13: CH2 - species[13] = +4.62073492e+04 * invT - 4.83011680e+00 - - 2.81272972e+00 * logT - 1.77715694e-03 * T + - 2.14614205e-07 * T2 - 1.84394787e-11 * T3 + - 7.43690735e-16 * T4; - // species 17: CH3OH - species[17] = -2.57693409e+04 * invT - 7.75719010e+00 - - 2.71701530e+00 * logT - 6.07691765e-03 * T + - 8.36845052e-07 * T2 - 8.42233917e-11 * T3 + - 4.09230411e-15 * T4; + // species 2: H + species[2] = +2.54736474e+04 * invT + 1.94867216e+00 - + 2.50031493e+00 * logT + 3.86703414e-07 * T - + 1.06557558e-10 * T2 + 1.77126492e-14 * T3 - + 1.22239596e-18 * T4; } // species with midpoint at T=960 kelvin @@ -1390,19 +1321,34 @@ helmholtz(amrex::Real* species, const amrex::Real T) 8.39276430e-16 * T4; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = -4.83626067e+04 * invT - 8.76177993e+00 - - 2.31684347e+00 * logT - 4.61377518e-03 * T + - 1.29275682e-06 * T2 - 2.73521133e-10 * T3 + - 2.74361241e-14 * T4; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +5.03669407e+04 * invT + 3.88485694e+00 - + 4.18185434e+00 * logT + 1.10567157e-03 * T - + 1.28587924e-06 * T2 + 4.96625317e-10 * T3 - + 7.91573140e-14 * T4; } else { - // species 10: CO2 - species[10] = -4.90562639e+04 * invT + 6.05852920e+00 - - 4.70876468e+00 * logT - 1.31457352e-03 * T + - 1.55101077e-07 * T2 - 1.19910767e-11 * T3 + - 3.81290707e-16 * T4; + // species 14: CH2(S) + species[14] = +5.06429079e+04 * invT - 4.35712084e+00 - + 2.75934299e+00 * logT - 1.82734153e-03 * T + + 2.25983190e-07 * T2 - 2.29150342e-11 * T3 + + 1.18397736e-15 * T4; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = -1.06287426e+03 * invT + 5.62794840e-01 - + 3.73100682e+00 * logT + 9.15798650e-04 * T - + 7.20541103e-07 * T2 + 2.53648459e-10 * T3 - + 3.73035781e-14 * T4; + } else { + // species 0: N2 + species[0] = -8.69811579e+02 * invT - 4.83671977e+00 - + 2.81166073e+00 * logT - 8.35336765e-04 * T + + 1.13332905e-07 * T2 - 1.10734483e-11 * T3 + + 5.13837210e-16 * T4; } // species with midpoint at T=1060 kelvin @@ -1420,19 +1366,49 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.24075675e-15 * T4; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +5.03669407e+04 * invT + 3.88485694e+00 - - 4.18185434e+00 * logT + 1.10567157e-03 * T - - 1.28587924e-06 * T2 + 4.96625317e-10 * T3 - - 7.91573140e-14 * T4; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = -3.30222106e+03 * invT - 1.09179819e+01 - + 2.34821579e+00 * logT - 6.98000840e-03 * T + + 1.81053677e-06 * T2 - 3.85415347e-10 * T3 + + 4.04249581e-14 * T4; } else { - // species 14: CH2(S) - species[14] = +5.06429079e+04 * invT - 4.35712084e+00 - - 2.75934299e+00 * logT - 1.82734153e-03 * T + - 2.25983190e-07 * T2 - 2.29150342e-11 * T3 + - 1.18397736e-15 * T4; + // species 19: CH2OH + species[19] = -4.03584143e+03 * invT + 5.62059023e+00 - + 5.04534950e+00 * logT - 3.01363529e-03 * T + + 3.52311368e-07 * T2 - 2.80071587e-11 * T3 + + 1.00493741e-15 * T4; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + species[5] = -3.02831314e+04 * invT + 3.35676220e+00 - + 4.06061172e+00 * logT + 4.32903595e-04 * T - + 5.40682547e-07 * T2 + 1.50202566e-10 * T3 - + 1.66241647e-14 * T4; + } else { + // species 5: H2O + species[5] = -2.98875645e+04 * invT - 5.24414056e+00 - + 2.66777075e+00 * logT - 1.52884425e-03 * T + + 1.50073735e-07 * T2 - 1.19467960e-11 * T3 + + 5.04289085e-16 * T4; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = -4.83626067e+04 * invT - 8.76177993e+00 - + 2.31684347e+00 * logT - 4.61377518e-03 * T + + 1.29275682e-06 * T2 - 2.73521133e-10 * T3 + + 2.74361241e-14 * T4; + } else { + // species 10: CO2 + species[10] = -4.90562639e+04 * invT + 6.05852920e+00 - + 4.70876468e+00 * logT - 1.31457352e-03 * T + + 1.55101077e-07 * T2 - 1.19910767e-11 * T3 + + 3.81290707e-16 * T4; } // species with midpoint at T=1590 kelvin @@ -1450,6 +1426,21 @@ helmholtz(amrex::Real* species, const amrex::Real T) 4.78174257e-16 * T4; } + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + species[6] = +3.40005047e+03 * invT + 2.70807159e+00 - + 3.91354631e+00 * logT + 8.31379630e-04 * T - + 3.84866715e-07 * T2 + 8.52995900e-11 * T3 - + 7.94148145e-15 * T4; + } else { + // species 6: OH + species[6] = +3.88110716e+03 * invT - 6.28351493e+00 - + 2.49867369e+00 * logT - 8.33176395e-04 * T + + 1.04708586e-07 * T2 - 1.06955672e-11 * T3 + + 5.28679470e-16 * T4; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -1465,34 +1456,54 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.80908204e-16 * T4; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = -3.30222106e+03 * invT - 1.09179819e+01 - - 2.34821579e+00 * logT - 6.98000840e-03 * T + - 1.81053677e-06 * T2 - 3.85415347e-10 * T3 + - 4.04249581e-14 * T4; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + species[7] = -1.75784785e+04 * invT - 4.83094627e+00 - + 3.34774224e+00 * logT - 3.52502719e-03 * T + + 6.40870010e-07 * T2 - 9.72672175e-11 * T3 + + 7.38090525e-15 * T4; + // species 13: CH2 + species[13] = +4.58645699e+04 * invT + 1.27536307e+00 - + 3.76489460e+00 * logT - 7.19195955e-04 * T - + 7.92638462e-08 * T2 + 3.59823826e-11 * T3 - + 3.79146437e-15 * T4; + // species 17: CH3OH + species[17] = -2.50962544e+04 * invT - 1.97459992e+01 - + 8.47330479e-01 * logT - 8.15434520e-03 * T + + 1.41390827e-06 * T2 - 1.91086951e-10 * T3 + + 1.29976006e-14 * T4; } else { - // species 19: CH2OH - species[19] = -4.03584143e+03 * invT + 5.62059023e+00 - - 5.04534950e+00 * logT - 3.01363529e-03 * T + - 3.52311368e-07 * T2 - 2.80071587e-11 * T3 + - 1.00493741e-15 * T4; + // species 7: H2O2 + species[7] = -1.80900220e+04 * invT + 4.28050817e+00 - + 4.76869639e+00 * logT - 1.94618924e-03 * T + + 2.02303915e-07 * T2 - 1.60512737e-11 * T3 + + 6.12909950e-16 * T4; + // species 13: CH2 + species[13] = +4.62073492e+04 * invT - 4.83011680e+00 - + 2.81272972e+00 * logT - 1.77715694e-03 * T + + 2.14614205e-07 * T2 - 1.84394787e-11 * T3 + + 7.43690735e-16 * T4; + // species 17: CH3OH + species[17] = -2.57693409e+04 * invT - 7.75719010e+00 - + 2.71701530e+00 * logT - 6.07691765e-03 * T + + 8.36845052e-07 * T2 - 8.42233917e-11 * T3 + + 4.09230411e-15 * T4; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +3.83636392e+03 * invT - 1.16524791e+00 - - 4.03483979e+00 * logT + 1.07918432e-03 * T - - 1.97056458e-06 * T2 + 9.87161717e-10 * T3 - - 2.00296977e-13 * T4; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = -6.80747930e+03 * invT - 4.65873020e+00 - + 3.10217180e+00 * logT - 1.39904375e-03 * T + + 3.77518767e-07 * T2 - 7.24304308e-11 * T3 + + 6.36094200e-15 * T4; } else { - // species 21: HCO - species[21] = +4.05725330e+03 * invT - 9.14460012e+00 - - 2.60049318e+00 * logT - 2.64639129e-03 * T + - 4.48640352e-07 * T2 - 6.01131498e-11 * T3 + - 3.71760704e-15 * T4; + // species 24: O2- + species[24] = -7.24262520e+03 * invT + 2.78328973e+00 - + 4.25928670e+00 * logT - 1.12340360e-04 * T + + 8.56632583e-09 * T2 - 6.12883150e-13 * T3 + + 1.92793260e-17 * T4; } // species with midpoint at T=3654.18 kelvin @@ -1525,21 +1536,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.04541850e-19 * T4; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = -6.80747930e+03 * invT - 4.65873020e+00 - - 3.10217180e+00 * logT - 1.39904375e-03 * T + - 3.77518767e-07 * T2 - 7.24304308e-11 * T3 + - 6.36094200e-15 * T4; - } else { - // species 24: O2- - species[24] = -7.24262520e+03 * invT + 2.78328973e+00 - - 4.25928670e+00 * logT - 1.12340360e-04 * T + - 8.56632583e-09 * T2 - 6.12883150e-13 * T3 + - 1.92793260e-17 * T4; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -1549,10 +1545,8 @@ helmholtz(amrex::Real* species, const amrex::Real T) 6.53312350e-32 * T4; } else { // species 25: E - species[25] = -7.45375000e+02 * invT + 1.32339750e+01 - - 2.50000000e+00 * logT - 0.00000000e+00 * T - - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[25] = + -7.45375000e+02 * invT + 1.32339750e+01 - 2.50000000e+00 * logT; } } @@ -1565,19 +1559,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 - species[0] = +2.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - - 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - - 1.06287426e+03 * invT; - } else { - // species 0: N2 - species[0] = +1.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + - 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - - 8.69811579e+02 * invT; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -1631,19 +1612,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.39080170e+04 * invT; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +1.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + - 1.21952541e-12 * T3 - 2.91078640e-16 * T4 + - 2.54737866e+04 * invT; - } else { - // species 2: H - species[2] = +1.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - - 5.31379477e-14 * T3 + 4.88958382e-18 * T4 + - 2.54736474e+04 * invT; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -1657,59 +1625,30 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 2.92061519e+04 * invT; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = +3.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - - 4.50607697e-10 * T3 + 6.64966586e-14 * T4 - - 3.02831314e+04 * invT; - } else { - // species 5: H2O - species[5] = +1.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + - 3.58403880e-11 * T3 - 2.01715634e-15 * T4 - - 2.98875645e+04 * invT; - } - - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = +2.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - - 2.55898770e-10 * T3 + 3.17659258e-14 * T4 + - 3.40005047e+03 * invT; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +3.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - + 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + + 3.83636392e+03 * invT; } else { - // species 6: OH - species[6] = +1.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + - 3.20867015e-11 * T3 - 2.11471788e-15 * T4 + - 3.88110716e+03 * invT; + // species 21: HCO + species[21] = +1.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + + 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + + 4.05725330e+03 * invT; } - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = +2.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + - 2.91801652e-10 * T3 - 2.95236210e-14 * T4 - - 1.75784785e+04 * invT; - // species 13: CH2 - species[13] = +2.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - - 1.07947148e-10 * T3 + 1.51658575e-14 * T4 + - 4.58645699e+04 * invT; - // species 17: CH3OH - species[17] = -1.52669521e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + - 5.73260852e-10 * T3 - 5.19904026e-14 * T4 - - 2.50962544e+04 * invT; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + species[2] = +1.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + + 1.21952541e-12 * T3 - 2.91078640e-16 * T4 + + 2.54737866e+04 * invT; } else { - // species 7: H2O2 - species[7] = +3.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + - 4.81538212e-11 * T3 - 2.45163980e-15 * T4 - - 1.80900220e+04 * invT; - // species 13: CH2 - species[13] = +1.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + - 5.53184360e-11 * T3 - 2.97476294e-15 * T4 + - 4.62073492e+04 * invT; - // species 17: CH3OH - species[17] = +1.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + - 2.52670175e-10 * T3 - 1.63692165e-14 * T4 - - 2.57693409e+04 * invT; + // species 2: H + species[2] = +1.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - + 5.31379477e-14 * T3 + 4.88958382e-18 * T4 + + 2.54736474e+04 * invT; } // species with midpoint at T=960 kelvin @@ -1725,17 +1664,30 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.41723335e+04 * invT; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +1.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + - 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - - 4.83626067e+04 * invT; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +3.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - + 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + + 5.03669407e+04 * invT; } else { - // species 10: CO2 - species[10] = +3.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + - 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - - 4.90562639e+04 * invT; + // species 14: CH2(S) + species[14] = +1.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + + 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + + 5.06429079e+04 * invT; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = +2.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - + 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - + 1.06287426e+03 * invT; + } else { + // species 0: N2 + species[0] = +1.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + + 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - + 8.69811579e+02 * invT; } // species with midpoint at T=1060 kelvin @@ -1751,17 +1703,43 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.65862829e+04 * invT; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +3.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - - 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + - 5.03669407e+04 * invT; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = +1.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + + 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - + 3.30222106e+03 * invT; } else { - // species 14: CH2(S) - species[14] = +1.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + - 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + - 5.06429079e+04 * invT; + // species 19: CH2OH + species[19] = +4.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + + 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - + 4.03584143e+03 * invT; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + species[5] = +3.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - + 4.50607697e-10 * T3 + 6.64966586e-14 * T4 - + 3.02831314e+04 * invT; + } else { + // species 5: H2O + species[5] = +1.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + + 3.58403880e-11 * T3 - 2.01715634e-15 * T4 - + 2.98875645e+04 * invT; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = +1.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + + 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - + 4.83626067e+04 * invT; + } else { + // species 10: CO2 + species[10] = +3.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + + 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - + 4.90562639e+04 * invT; } // species with midpoint at T=1590 kelvin @@ -1777,6 +1755,19 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 7.11059412e+04 * invT; } + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + species[6] = +2.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - + 2.55898770e-10 * T3 + 3.17659258e-14 * T4 + + 3.40005047e+03 * invT; + } else { + // species 6: OH + species[6] = +1.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + + 3.20867015e-11 * T3 - 2.11471788e-15 * T4 + + 3.88110716e+03 * invT; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -1790,30 +1781,46 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 7.86252225e+01 * invT; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +1.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + - 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - - 3.30222106e+03 * invT; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + species[7] = +2.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + + 2.91801652e-10 * T3 - 2.95236210e-14 * T4 - + 1.75784785e+04 * invT; + // species 13: CH2 + species[13] = +2.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - + 1.07947148e-10 * T3 + 1.51658575e-14 * T4 + + 4.58645699e+04 * invT; + // species 17: CH3OH + species[17] = -1.52669521e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + + 5.73260852e-10 * T3 - 5.19904026e-14 * T4 - + 2.50962544e+04 * invT; } else { - // species 19: CH2OH - species[19] = +4.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + - 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - - 4.03584143e+03 * invT; + // species 7: H2O2 + species[7] = +3.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + + 4.81538212e-11 * T3 - 2.45163980e-15 * T4 - + 1.80900220e+04 * invT; + // species 13: CH2 + species[13] = +1.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + + 5.53184360e-11 * T3 - 2.97476294e-15 * T4 + + 4.62073492e+04 * invT; + // species 17: CH3OH + species[17] = +1.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + + 2.52670175e-10 * T3 - 1.63692165e-14 * T4 - + 2.57693409e+04 * invT; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +3.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - - 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + - 3.83636392e+03 * invT; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = +2.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + + 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - + 6.80747930e+03 * invT; } else { - // species 21: HCO - species[21] = +1.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + - 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + - 4.05725330e+03 * invT; + // species 24: O2- + species[24] = +3.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + + 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - + 7.24262520e+03 * invT; } // species with midpoint at T=3654.18 kelvin @@ -1842,30 +1849,15 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 6.44807490e+04 * invT; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +2.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + - 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - - 6.80747930e+03 * invT; + // species with midpoint at T=27300 kelvin + if (T < 27300) { + // species 25: E + species[25] = +1.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - + 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - + 7.45375000e+02 * invT; } else { - // species 24: O2- - species[24] = +3.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + - 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - - 7.24262520e+03 * invT; - } - - // species with midpoint at T=27300 kelvin - if (T < 27300) { // species 25: E - species[25] = +1.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - - 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - - 7.45375000e+02 * invT; - } else { - // species 25: E - species[25] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; + species[25] = +1.50000000e+00 - 7.45375000e+02 * invT; } } @@ -1878,19 +1870,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 - species[0] = +3.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - - 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - - 1.06287426e+03 * invT; - } else { - // species 0: N2 - species[0] = +2.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + - 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - - 8.69811579e+02 * invT; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -1944,6 +1923,32 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.39080170e+04 * invT; } + // species with midpoint at T=720 kelvin + if (T < 720) { + // species 4: O + species[4] = +3.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - + 1.40952200e-09 * T3 + 3.89732032e-13 * T4 + + 2.91309118e+04 * invT; + } else { + // species 4: O + species[4] = +2.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - + 9.64689740e-12 * T3 + 8.77837378e-16 * T4 + + 2.92061519e+04 * invT; + } + + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +4.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - + 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + + 3.83636392e+03 * invT; + } else { + // species 21: HCO + species[21] = +2.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + + 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + + 4.05725330e+03 * invT; + } + // species with midpoint at T=860 kelvin if (T < 860) { // species 2: H @@ -1957,17 +1962,69 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.54736474e+04 * invT; } - // species with midpoint at T=720 kelvin - if (T < 720) { - // species 4: O - species[4] = +3.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - - 1.40952200e-09 * T3 + 3.89732032e-13 * T4 + - 2.91309118e+04 * invT; + // species with midpoint at T=960 kelvin + if (T < 960) { + // species 9: CO + species[9] = +3.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - + 1.04256491e-09 * T3 + 2.23802254e-13 * T4 - + 1.43575530e+04 * invT; } else { - // species 4: O - species[4] = +2.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - - 9.64689740e-12 * T3 + 8.77837378e-16 * T4 + - 2.92061519e+04 * invT; + // species 9: CO + species[9] = +2.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + + 4.78000175e-11 * T3 - 3.35710572e-15 * T4 - + 1.41723335e+04 * invT; + } + + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +4.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - + 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + + 5.03669407e+04 * invT; + } else { + // species 14: CH2(S) + species[14] = +2.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + + 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + + 5.06429079e+04 * invT; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = +3.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - + 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - + 1.06287426e+03 * invT; + } else { + // species 0: N2 + species[0] = +2.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + + 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - + 8.69811579e+02 * invT; + } + + // species with midpoint at T=1060 kelvin + if (T < 1060) { + // species 12: CH3 + species[12] = +3.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - + 4.85939888e-10 * T3 + 1.04384246e-13 * T4 + + 1.64399516e+04 * invT; + } else { + // species 12: CH3 + species[12] = +2.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + + 9.36006620e-11 * T3 - 4.96302698e-15 * T4 + + 1.65862829e+04 * invT; + } + + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = +2.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + + 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - + 3.30222106e+03 * invT; + } else { + // species 19: CH2OH + species[19] = +5.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + + 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - + 4.03584143e+03 * invT; } // species with midpoint at T=1420 kelvin @@ -1983,6 +2040,32 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.98875645e+04 * invT; } + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = +2.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + + 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - + 4.83626067e+04 * invT; + } else { + // species 10: CO2 + species[10] = +4.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + + 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - + 4.90562639e+04 * invT; + } + + // species with midpoint at T=1590 kelvin + if (T < 1590) { + // species 16: CH + species[16] = +3.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - + 3.40365145e-10 * T3 + 4.47990664e-14 * T4 + + 7.06312492e+04 * invT; + } else { + // species 16: CH + species[16] = +2.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + + 3.09933735e-11 * T3 - 1.91269703e-15 * T4 + + 7.11059412e+04 * invT; + } + // species with midpoint at T=1700 kelvin if (T < 1700) { // species 6: OH @@ -1996,6 +2079,19 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 3.88110716e+03 * invT; } + // species with midpoint at T=1740 kelvin + if (T < 1740) { + // species 18: CH3O + species[18] = +8.89660985e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + + 9.70702320e-10 * T3 - 1.06568296e-13 * T4 + + 1.60316121e+03 * invT; + } else { + // species 18: CH3O + species[18] = +5.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + + 5.33337522e-11 * T3 - 1.12363282e-15 * T4 - + 7.86252225e+01 * invT; + } + // species with midpoint at T=1800 kelvin if (T < 1800) { // species 7: H2O2 @@ -2025,162 +2121,56 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 2.57693409e+04 * invT; } - // species with midpoint at T=960 kelvin - if (T < 960) { - // species 9: CO - species[9] = +3.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - - 1.04256491e-09 * T3 + 2.23802254e-13 * T4 - - 1.43575530e+04 * invT; - } else { - // species 9: CO - species[9] = +2.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + - 4.78000175e-11 * T3 - 3.35710572e-15 * T4 - - 1.41723335e+04 * invT; - } - - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +2.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + - 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - - 4.83626067e+04 * invT; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = +3.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + + 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - + 6.80747930e+03 * invT; } else { - // species 10: CO2 - species[10] = +4.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + - 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - - 4.90562639e+04 * invT; + // species 24: O2- + species[24] = +4.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + + 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - + 7.24262520e+03 * invT; } - // species with midpoint at T=1060 kelvin - if (T < 1060) { - // species 12: CH3 - species[12] = +3.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - - 4.85939888e-10 * T3 + 1.04384246e-13 * T4 + - 1.64399516e+04 * invT; + // species with midpoint at T=3654.18 kelvin + if (T < 3654.18) { + // species 22: CHO+ + species[22] = +2.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + + 1.27804380e-10 * T3 - 8.70412620e-15 * T4 + + 9.91300220e+04 * invT; } else { - // species 12: CH3 - species[12] = +2.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + - 9.36006620e-11 * T3 - 4.96302698e-15 * T4 + - 1.65862829e+04 * invT; + // species 22: CHO+ + species[22] = +6.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + + 2.27141072e-13 * T3 - 3.29088820e-18 * T4 + + 9.61293330e+04 * invT; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +4.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - - 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + - 5.03669407e+04 * invT; + // species with midpoint at T=5430.9 kelvin + if (T < 5430.9) { + // species 23: H3O+ + species[23] = +2.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + + 6.20832325e-11 * T3 - 2.75388800e-15 * T4 + + 7.08902680e+04 * invT; } else { - // species 14: CH2(S) - species[14] = +2.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + - 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + - 5.06429079e+04 * invT; + // species 23: H3O+ + species[23] = +8.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + + 2.71957950e-13 * T3 - 3.61816740e-18 * T4 + + 6.44807490e+04 * invT; } - // species with midpoint at T=1590 kelvin - if (T < 1590) { - // species 16: CH - species[16] = +3.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - - 3.40365145e-10 * T3 + 4.47990664e-14 * T4 + - 7.06312492e+04 * invT; + // species with midpoint at T=27300 kelvin + if (T < 27300) { + // species 25: E + species[25] = +2.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - + 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - + 7.45375000e+02 * invT; } else { - // species 16: CH - species[16] = +2.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + - 3.09933735e-11 * T3 - 1.91269703e-15 * T4 + - 7.11059412e+04 * invT; + // species 25: E + species[25] = +2.50000000e+00 - 7.45375000e+02 * invT; } - - // species with midpoint at T=1740 kelvin - if (T < 1740) { - // species 18: CH3O - species[18] = +8.89660985e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + - 9.70702320e-10 * T3 - 1.06568296e-13 * T4 + - 1.60316121e+03 * invT; - } else { - // species 18: CH3O - species[18] = +5.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + - 5.33337522e-11 * T3 - 1.12363282e-15 * T4 - - 7.86252225e+01 * invT; - } - - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +2.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + - 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - - 3.30222106e+03 * invT; - } else { - // species 19: CH2OH - species[19] = +5.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + - 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - - 4.03584143e+03 * invT; - } - - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +4.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - - 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + - 3.83636392e+03 * invT; - } else { - // species 21: HCO - species[21] = +2.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + - 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + - 4.05725330e+03 * invT; - } - - // species with midpoint at T=3654.18 kelvin - if (T < 3654.18) { - // species 22: CHO+ - species[22] = +2.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + - 1.27804380e-10 * T3 - 8.70412620e-15 * T4 + - 9.91300220e+04 * invT; - } else { - // species 22: CHO+ - species[22] = +6.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + - 2.27141072e-13 * T3 - 3.29088820e-18 * T4 + - 9.61293330e+04 * invT; - } - - // species with midpoint at T=5430.9 kelvin - if (T < 5430.9) { - // species 23: H3O+ - species[23] = +2.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + - 6.20832325e-11 * T3 - 2.75388800e-15 * T4 + - 7.08902680e+04 * invT; - } else { - // species 23: H3O+ - species[23] = +8.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + - 2.71957950e-13 * T3 - 3.61816740e-18 * T4 + - 6.44807490e+04 * invT; - } - - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +3.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + - 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - - 6.80747930e+03 * invT; - } else { - // species 24: O2- - species[24] = +4.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + - 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - - 7.24262520e+03 * invT; - } - - // species with midpoint at T=27300 kelvin - if (T < 27300) { - // species 25: E - species[25] = +2.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - - 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - - 7.45375000e+02 * invT; - } else { - // species 25: E - species[25] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 7.45375000e+02 * invT; - } -} +} // compute the S/R at the given temperature (Eq 21) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void @@ -2191,19 +2181,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1050 kelvin - if (T < 1050) { - // species 0: N2 - species[0] = +3.73100682e+00 * logT - 1.83159730e-03 * T + - 2.16162331e-06 * T2 - 1.01459384e-09 * T3 + - 1.86517890e-13 * T4 + 2.16821198e+00; - } else { - // species 0: N2 - species[0] = +2.81166073e+00 * logT + 1.67067353e-03 * T - - 3.39998714e-07 * T2 + 4.42937930e-11 * T3 - - 2.56918605e-15 * T4 + 6.64838050e+00; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -2257,6 +2234,32 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.99097773e-14 * T4 + 1.59916144e+01; } + // species with midpoint at T=720 kelvin + if (T < 720) { + // species 4: O + species[4] = +3.14799201e+00 * logT - 3.11174065e-03 * T + + 3.09068949e-06 * T2 - 1.87936266e-09 * T3 + + 4.87165040e-13 * T4 + 2.13446549e+00; + } else { + // species 4: O + species[4] = +2.62549143e+00 * logT - 2.08959644e-04 * T + + 6.69592730e-08 * T2 - 1.28625299e-11 * T3 + + 1.09729672e-15 * T4 + 4.48358519e+00; + } + + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + species[21] = +4.03483979e+00 * logT - 2.15836864e-03 * T + + 5.91169375e-06 * T2 - 3.94864687e-09 * T3 + + 1.00148488e-12 * T4 + 4.20008770e+00; + } else { + // species 21: HCO + species[21] = +2.60049318e+00 * logT + 5.29278258e-03 * T - + 1.34592105e-06 * T2 + 2.40452599e-10 * T3 - + 1.85880352e-14 * T4 + 1.07450933e+01; + } + // species with midpoint at T=860 kelvin if (T < 860) { // species 2: H @@ -2270,17 +2273,69 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 6.11197978e-18 * T4 - 4.48357228e-01; } - // species with midpoint at T=720 kelvin - if (T < 720) { - // species 4: O - species[4] = +3.14799201e+00 * logT - 3.11174065e-03 * T + - 3.09068949e-06 * T2 - 1.87936266e-09 * T3 + - 4.87165040e-13 * T4 + 2.13446549e+00; + // species with midpoint at T=960 kelvin + if (T < 960) { + // species 9: CO + species[9] = +3.75723891e+00 * logT - 2.14465241e-03 * T + + 2.71039502e-06 * T2 - 1.39008654e-09 * T3 + + 2.79752817e-13 * T4 + 2.79976799e+00; } else { - // species 4: O - species[4] = +2.62549143e+00 * logT - 2.08959644e-04 * T + - 6.69592730e-08 * T2 - 1.28625299e-11 * T3 + - 1.09729672e-15 * T4 + 4.48358519e+00; + // species 9: CO + species[9] = +2.79255381e+00 * logT + 1.87486886e-03 * T - + 4.29855963e-07 * T2 + 6.37333567e-11 * T3 - + 4.19638215e-15 * T4 + 7.41443560e+00; + } + + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + species[14] = +4.18185434e+00 * logT - 2.21134314e-03 * T + + 3.85763771e-06 * T2 - 1.98650127e-09 * T3 + + 3.95786570e-13 * T4 - 7.03002602e-01; + } else { + // species 14: CH2(S) + species[14] = +2.75934299e+00 * logT + 3.65468307e-03 * T - + 6.77949570e-07 * T2 + 9.16601370e-11 * T3 - + 5.91988680e-15 * T4 + 6.11646383e+00; + } + + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + species[0] = +3.73100682e+00 * logT - 1.83159730e-03 * T + + 2.16162331e-06 * T2 - 1.01459384e-09 * T3 + + 1.86517890e-13 * T4 + 2.16821198e+00; + } else { + // species 0: N2 + species[0] = +2.81166073e+00 * logT + 1.67067353e-03 * T - + 3.39998714e-07 * T2 + 4.42937930e-11 * T3 - + 2.56918605e-15 * T4 + 6.64838050e+00; + } + + // species with midpoint at T=1060 kelvin + if (T < 1060) { + // species 12: CH3 + species[12] = +3.47829310e+00 * logT + 3.54764773e-03 * T + + 7.37042200e-07 * T2 - 6.47919850e-10 * T3 + + 1.30480308e-13 * T4 + 2.40875956e+00; + } else { + // species 12: CH3 + species[12] = +2.78805104e+00 * logT + 6.15233477e-03 * T - + 1.10589675e-06 * T2 + 1.24800883e-10 * T3 - + 6.20378373e-15 * T4 + 5.77899818e+00; + } + + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + species[19] = +2.34821579e+00 * logT + 1.39600168e-02 * T - + 5.43161030e-06 * T2 + 1.54166139e-09 * T3 - + 2.02124790e-13 * T4 + 1.22661977e+01; + } else { + // species 19: CH2OH + species[19] = +5.04534950e+00 * logT + 6.02727059e-03 * T - + 1.05693410e-06 * T2 + 1.12028635e-10 * T3 - + 5.02468705e-15 * T4 - 1.57524073e+00; } // species with midpoint at T=1420 kelvin @@ -2296,6 +2351,32 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.52144543e-15 * T4 + 6.91191131e+00; } + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + species[10] = +2.31684347e+00 * logT + 9.22755036e-03 * T - + 3.87827046e-06 * T2 + 1.09408453e-09 * T3 - + 1.37180621e-13 * T4 + 1.00786234e+01; + } else { + // species 10: CO2 + species[10] = +4.70876468e+00 * logT + 2.62914704e-03 * T - + 4.65303231e-07 * T2 + 4.79643067e-11 * T3 - + 1.90645353e-15 * T4 - 2.34976452e+00; + } + + // species with midpoint at T=1590 kelvin + if (T < 1590) { + // species 16: CH + species[16] = +3.77264332e+00 * logT - 1.58547350e-03 * T + + 1.41756119e-06 * T2 - 4.53820193e-10 * T3 + + 5.59988330e-14 * T4 + 8.79407904e-01; + } else { + // species 16: CH + species[16] = +2.27990128e+00 * logT + 2.16985238e-03 * T - + 3.53818943e-07 * T2 + 4.13244980e-11 * T3 - + 2.39087129e-15 * T4 + 8.77326061e+00; + } + // species with midpoint at T=1700 kelvin if (T < 1700) { // species 6: OH @@ -2309,6 +2390,19 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.64339735e-15 * T4 + 7.78218862e+00; } + // species with midpoint at T=1740 kelvin + if (T < 1740) { + // species 18: CH3O + species[18] = +8.89660985e-01 * logT + 1.70119767e-02 * T - + 5.69036755e-06 * T2 + 1.29426976e-09 * T3 - + 1.33210370e-13 * T4 + 1.85001134e+01; + } else { + // species 18: CH3O + species[18] = +5.72238062e+00 * logT + 5.90227637e-03 * T - + 9.01703600e-07 * T2 + 7.11116697e-11 * T3 - + 1.40454102e-15 * T4 - 7.49173677e+00; + } + // species with midpoint at T=1800 kelvin if (T < 1800) { // species 7: H2O2 @@ -2338,108 +2432,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 2.04615206e-14 * T4 + 9.47420540e+00; } - // species with midpoint at T=960 kelvin - if (T < 960) { - // species 9: CO - species[9] = +3.75723891e+00 * logT - 2.14465241e-03 * T + - 2.71039502e-06 * T2 - 1.39008654e-09 * T3 + - 2.79752817e-13 * T4 + 2.79976799e+00; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + species[24] = +3.10217180e+00 * logT + 2.79808750e-03 * T - + 1.13255630e-06 * T2 + 2.89721723e-10 * T3 - + 3.18047100e-14 * T4 + 6.76090200e+00; } else { - // species 9: CO - species[9] = +2.79255381e+00 * logT + 1.87486886e-03 * T - - 4.29855963e-07 * T2 + 6.37333567e-11 * T3 - - 4.19638215e-15 * T4 + 7.41443560e+00; - } - - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +2.31684347e+00 * logT + 9.22755036e-03 * T - - 3.87827046e-06 * T2 + 1.09408453e-09 * T3 - - 1.37180621e-13 * T4 + 1.00786234e+01; - } else { - // species 10: CO2 - species[10] = +4.70876468e+00 * logT + 2.62914704e-03 * T - - 4.65303231e-07 * T2 + 4.79643067e-11 * T3 - - 1.90645353e-15 * T4 - 2.34976452e+00; - } - - // species with midpoint at T=1060 kelvin - if (T < 1060) { - // species 12: CH3 - species[12] = +3.47829310e+00 * logT + 3.54764773e-03 * T + - 7.37042200e-07 * T2 - 6.47919850e-10 * T3 + - 1.30480308e-13 * T4 + 2.40875956e+00; - } else { - // species 12: CH3 - species[12] = +2.78805104e+00 * logT + 6.15233477e-03 * T - - 1.10589675e-06 * T2 + 1.24800883e-10 * T3 - - 6.20378373e-15 * T4 + 5.77899818e+00; - } - - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = +4.18185434e+00 * logT - 2.21134314e-03 * T + - 3.85763771e-06 * T2 - 1.98650127e-09 * T3 + - 3.95786570e-13 * T4 - 7.03002602e-01; - } else { - // species 14: CH2(S) - species[14] = +2.75934299e+00 * logT + 3.65468307e-03 * T - - 6.77949570e-07 * T2 + 9.16601370e-11 * T3 - - 5.91988680e-15 * T4 + 6.11646383e+00; - } - - // species with midpoint at T=1590 kelvin - if (T < 1590) { - // species 16: CH - species[16] = +3.77264332e+00 * logT - 1.58547350e-03 * T + - 1.41756119e-06 * T2 - 4.53820193e-10 * T3 + - 5.59988330e-14 * T4 + 8.79407904e-01; - } else { - // species 16: CH - species[16] = +2.27990128e+00 * logT + 2.16985238e-03 * T - - 3.53818943e-07 * T2 + 4.13244980e-11 * T3 - - 2.39087129e-15 * T4 + 8.77326061e+00; - } - - // species with midpoint at T=1740 kelvin - if (T < 1740) { - // species 18: CH3O - species[18] = +8.89660985e-01 * logT + 1.70119767e-02 * T - - 5.69036755e-06 * T2 + 1.29426976e-09 * T3 - - 1.33210370e-13 * T4 + 1.85001134e+01; - } else { - // species 18: CH3O - species[18] = +5.72238062e+00 * logT + 5.90227637e-03 * T - - 9.01703600e-07 * T2 + 7.11116697e-11 * T3 - - 1.40454102e-15 * T4 - 7.49173677e+00; - } - - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +2.34821579e+00 * logT + 1.39600168e-02 * T - - 5.43161030e-06 * T2 + 1.54166139e-09 * T3 - - 2.02124790e-13 * T4 + 1.22661977e+01; - } else { - // species 19: CH2OH - species[19] = +5.04534950e+00 * logT + 6.02727059e-03 * T - - 1.05693410e-06 * T2 + 1.12028635e-10 * T3 - - 5.02468705e-15 * T4 - 1.57524073e+00; - } - - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = +4.03483979e+00 * logT - 2.15836864e-03 * T + - 5.91169375e-06 * T2 - 3.94864687e-09 * T3 + - 1.00148488e-12 * T4 + 4.20008770e+00; - } else { - // species 21: HCO - species[21] = +2.60049318e+00 * logT + 5.29278258e-03 * T - - 1.34592105e-06 * T2 + 2.40452599e-10 * T3 - - 1.85880352e-14 * T4 + 1.07450933e+01; + // species 24: O2- + species[24] = +4.25928670e+00 * logT + 2.24680720e-04 * T - + 2.56989775e-08 * T2 + 2.45153260e-12 * T3 - + 9.63966300e-17 * T4 + 4.75996970e-01; } // species with midpoint at T=3654.18 kelvin @@ -2468,19 +2471,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.52270925e-18 * T4 - 3.38733190e+01; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +3.10217180e+00 * logT + 2.79808750e-03 * T - - 1.13255630e-06 * T2 + 2.89721723e-10 * T3 - - 3.18047100e-14 * T4 + 6.76090200e+00; - } else { - // species 24: O2- - species[24] = +4.25928670e+00 * logT + 2.24680720e-04 * T - - 2.56989775e-08 * T2 + 2.45153260e-12 * T3 - - 9.63966300e-17 * T4 + 4.75996970e-01; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -2489,9 +2479,7 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 3.26656175e-31 * T4 - 1.17339750e+01; } else { // species 25: E - species[25] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + - 0.00000000e+00 * T4 - 1.17339750e+01; + species[25] = +2.50000000e+00 * logT - 1.17339750e+01; } } @@ -2501,18 +2489,6 @@ 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=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) { @@ -2555,6 +2531,28 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.78556436e-13 * 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=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; + } + // species with midpoint at T=860 kelvin if (T < 860) { // species 2: H @@ -2566,15 +2564,59 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; + // 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 4: O - species[4] = -2.08959644e-04 + 2.67837092e-07 * T - 1.15762769e-10 * T2 + - 1.75567476e-14 * T3; + // species 9: CO + species[9] = +1.87486886e-03 - 1.71942385e-06 * T + 5.73600210e-10 * T2 - + 6.71421144e-14 * T3; + } + + // 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; + } + + // 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=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; + } + + // 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; } // species with midpoint at T=1420 kelvin @@ -2588,6 +2630,28 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.03431268e-14 * T3; } + // 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; + } + + // 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; + } + // species with midpoint at T=1700 kelvin if (T < 1700) { // species 6: OH @@ -2599,6 +2663,17 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 4.22943576e-14 * T3; } + // 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; + } + // species with midpoint at T=1800 kelvin if (T < 1800) { // species 7: H2O2 @@ -2622,92 +2697,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 3.27384329e-13 * T3; } - // 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; + // 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 9: CO - 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 - 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; - } - - // 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; + // species 24: O2- + species[24] = +2.24680720e-04 - 1.02795910e-07 * T + 2.20637934e-11 * T2 - + 1.54234608e-15 * T3; } // species with midpoint at T=3654.18 kelvin @@ -2732,17 +2730,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 7.23633480e-17 * T3; } - // 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; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -2750,8 +2737,7 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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[25] = 0.0; } } @@ -2782,21 +2768,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - result += y[0] * - (+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] * - (+2.81166073e+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 @@ -2862,21 +2833,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0333044694598015; } - // 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; - } 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 with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -2892,69 +2848,34 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0625039064941559; } - // 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; - } 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 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 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; } 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 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 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 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 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 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; } 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 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 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 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 with midpoint at T=960 kelvin @@ -2972,19 +2893,34 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0357015351660121; } - // 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 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; } 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 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 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; + } 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 with midpoint at T=1060 kelvin @@ -3002,19 +2938,49 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0665114732291320; } - // 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 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; } 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 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 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; + } 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 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; + } 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 with midpoint at T=1590 kelvin @@ -3032,6 +2998,21 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0768108149627468; } + // 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; + } 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 with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -3047,34 +3028,54 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0322227234645872; } - // 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 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 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 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; } 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 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 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 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 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 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; } 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 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 with midpoint at T=3654.18 kelvin @@ -3107,21 +3108,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0525694600509701; } - // 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; - } 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 with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -3131,10 +3117,7 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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) * - 1822.8884868472639482; + result += y[25] * (+2.50000000e+00) * 1822.8884868472639482; } cpbs = result * 8.31446261815324e+07; @@ -3166,21 +3149,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 - 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] * - (+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 @@ -3246,21 +3214,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0333044694598015; } - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - 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] * - (+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 @@ -3276,69 +3229,34 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0625039064941559; } - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - 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] * - (+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] * - (+2.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - - 1.02359508e-09 * T3 + 1.58829629e-13 * T4) * - 0.0587993179279120; + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + 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 6: OH - 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 21: HCO + 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=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - 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] * - (+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] * - (-1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + - 2.29304341e-09 * T3 - 2.59952013e-13 * T4) * - 0.0312090381374446; + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + 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 7: H2O2 - 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] * - (+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] * - (+1.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + - 1.01068070e-09 * T3 - 8.18460823e-14 * T4) * - 0.0312090381374446; + // species 2: H + 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=960 kelvin @@ -3356,19 +3274,34 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0357015351660121; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - result += y[10] * - (+1.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + - 3.28225360e-09 * T3 - 5.48722482e-13 * T4) * - 0.0227226249176305; + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + 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 10: CO2 - 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 14: CH2(S) + 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=1050 kelvin + if (T < 1050) { + // species 0: N2 + 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] * + (+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=1060 kelvin @@ -3386,19 +3319,49 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0665114732291320; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - result += y[14] * - (+3.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - - 5.95950381e-09 * T3 + 1.58314628e-12 * T4) * - 0.0712910814857061; + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + 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 14: CH2(S) - 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 19: CH2OH + 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=1420 kelvin + if (T < 1420) { + // species 5: H2O + 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] * + (+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=1450 kelvin + if (T < 1450) { + // species 10: CO2 + 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] * + (+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=1590 kelvin @@ -3409,11 +3372,26 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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 + - 1.23973494e-10 * T3 - 9.56348515e-15 * T4) * - 0.0768108149627468; + // species 16: CH + 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=1700 kelvin + if (T < 1700) { + // species 6: OH + 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] * + (+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=1740 kelvin @@ -3431,34 +3409,54 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0322227234645872; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - result += y[19] * - (+1.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + - 4.62498416e-09 * T3 - 8.08499162e-13 * T4) * - 0.0322227234645872; + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + 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] * + (+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] * + (-1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + + 2.29304341e-09 * T3 - 2.59952013e-13 * T4) * + 0.0312090381374446; } else { - // species 19: CH2OH - 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 7: H2O2 + 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] * + (+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] * + (+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=770 kelvin - if (T < 770) { - // species 21: HCO - result += y[21] * - (+3.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - - 1.18459406e-08 * T3 + 4.00593954e-12 * T4) * - 0.0344613688055690; + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + 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 21: HCO - 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 24: O2- + 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=3654.18 kelvin @@ -3491,21 +3489,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0525694600509701; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - 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] * - (+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 @@ -3515,10 +3498,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 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) * - 1822.8884868472639482; + result += y[25] * (+1.50000000e+00) * 1822.8884868472639482; } cvbs = result * 8.31446261815324e+07; @@ -3551,23 +3531,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -3645,23 +3608,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O @@ -3679,79 +3625,38 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO 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; + 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; } else { - // species 6: OH + // species 21: HCO 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; + 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; } - // 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; - // 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; - // species 17: CH3OH + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H 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; + 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; } 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; - // 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; - // species 17: CH3OH + // species 2: H 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; + 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; } // species with midpoint at T=960 kelvin @@ -3771,21 +3676,38 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0357015351660121; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) 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; + 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; } else { - // species 10: CO2 + // species 14: CH2(S) 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; + 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; + } + + // 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; + } 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; } // species with midpoint at T=1060 kelvin @@ -3805,21 +3727,55 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0665114732291320; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH 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; + 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; } else { - // species 14: CH2(S) + // species 19: CH2OH 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; + 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; + } + + // 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; + } 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; + } + + // 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; + } 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; } // species with midpoint at T=1590 kelvin @@ -3839,6 +3795,23 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0768108149627468; } + // 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; + } 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; + } + // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -3856,38 +3829,62 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0322227234645872; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 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; + 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; + // 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; + // 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; } else { - // species 19: CH2OH + // species 7: H2O2 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; + 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; + // 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; + // 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; } - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- 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; + 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; } else { - // species 21: HCO + // species 24: O2- 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; + 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; } // species with midpoint at T=3654.18 kelvin @@ -3924,23 +3921,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - } 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; - } - // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E @@ -3952,10 +3932,7 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) } 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; + y[25] * (+2.50000000e+00 - 7.45375000e+02 * invT) * 1822.8884868472639482; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -3990,23 +3967,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * - (+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; - } - // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 @@ -4084,23 +4044,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0333044694598015; } - // 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 @@ -4115,82 +4058,41 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 + 0.0625039064941559; + } + + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO 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; + 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 7: H2O2 + // species 21: HCO 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 + 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=860 kelvin + if (T < 860) { + // species 2: H 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 + 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[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; + 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=960 kelvin @@ -4210,21 +4112,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0357015351660121; } - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) 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; + 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 10: CO2 + // species 14: CH2(S) 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; + 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=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; } // species with midpoint at T=1060 kelvin @@ -4244,21 +4163,55 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0665114732291320; } - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH 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; + 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 14: CH2(S) + // species 19: CH2OH 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; + 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=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=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=1590 kelvin @@ -4278,6 +4231,23 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0768108149627468; } + // 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=1740 kelvin if (T < 1740) { // species 18: CH3O @@ -4295,38 +4265,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0322227234645872; } - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 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; + 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 19: CH2OH + // species 7: H2O2 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; + 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=770 kelvin - if (T < 770) { - // species 21: HCO + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- 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; + 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 21: HCO + // species 24: O2- 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; + 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=3654.18 kelvin @@ -4363,23 +4357,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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 @@ -4391,10 +4368,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) } 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; + y[25] * (+1.50000000e+00 - 7.45375000e+02 * invT) * 1822.8884868472639482; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/ndodecane_35/mechanism.H b/Support/Mechanism/Models/ndodecane_35/mechanism.H index 36763283f..43e16e5de 100644 --- a/Support/Mechanism/Models/ndodecane_35/mechanism.H +++ b/Support/Mechanism/Models/ndodecane_35/mechanism.H @@ -374,23 +374,6 @@ cv_R(amrex::Real* species, const amrex::Real 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] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - // species 31: C12H24 - species[31] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - // species 31: C12H24 - species[31] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -552,6 +535,34 @@ cv_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4; + } else { + // species 29: PXC9H19 + species[29] = +2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; + // species 31: C12H24 + species[31] = -3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; + } else { + // species 0: NC12H26 + species[0] = +3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; + // species 31: C12H24 + species[31] = +3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -592,17 +603,6 @@ cv_R(amrex::Real* species, const amrex::Real T) species[30] = +2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4; - } else { - // species 29: PXC9H19 - species[29] = +2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4; - } } // compute Cp/R at the given temperature @@ -613,23 +613,6 @@ cp_R(amrex::Real* species, const amrex::Real 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] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4; - // species 31: C12H24 - species[31] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4; - // species 31: C12H24 - species[31] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -791,6 +774,34 @@ cp_R(amrex::Real* species, const amrex::Real T) 1.00970380e-10 * T3 - 6.75335100e-15 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4; + // species 31: C12H24 + species[31] = -2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4; + // species 31: C12H24 + species[31] = +3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -831,17 +842,6 @@ cp_R(amrex::Real* species, const amrex::Real T) species[30] = +3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + 2.30917678e-09 * T3 - 1.33551477e-13 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4; - } } // compute the g/(RT) at the given temperature @@ -854,31 +854,6 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + - 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + - 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + - 2.018011150000000e-13 * T4; - // species 31: C12H24 - species[31] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + - 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + - 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + - 2.311990950000000e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - - 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + - 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + - 8.562207500000000e-15 * T4; - // species 31: C12H24 - species[31] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - - 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + - 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + - 7.978124949999999e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -1144,6 +1119,46 @@ gibbs(amrex::Real* species, const amrex::Real T) 3.376675500000000e-16 * T4; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -6.808185120000000e+03 * invT - 4.339577212000000e+01 + + 1.043872920000000e+00 * logT - 5.280864150000000e-02 * T + + 1.113666618333333e-05 * T2 - 1.787384716666667e-09 * T3 + + 1.387021375000000e-13 * T4; + } else { + // species 29: PXC9H19 + species[29] = -1.745160300000000e+04 * invT + 1.451476484000000e+02 - + 2.830975140000000e+01 * logT - 2.063286720000000e-02 * T + + 2.339721483333333e-06 * T2 - 1.809790591666667e-10 * T3 + + 6.284615349999999e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.006542530000000e+04 * invT - 5.272127854000000e+01 + + 2.621815940000000e+00 * logT - 7.361885550000000e-02 * T + + 1.573283785000000e-05 * T2 - 2.562010566666667e-09 * T3 + + 2.018011150000000e-13 * T4; + // species 31: C12H24 + species[31] = -2.463452990000000e+04 * invT - 5.587931381000000e+01 + + 2.963426810000000e+00 * logT - 7.199618000000001e-02 * T + + 1.602306691666667e-05 * T2 - 2.751453941666667e-09 * T3 + + 2.311990950000000e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.488434650000000e+04 * invT + 2.111804257000000e+02 - + 3.850950370000000e+01 * logT - 2.817750240000000e-02 * T + + 3.191553333333333e-06 * T2 - 2.466873850000000e-10 * T3 + + 8.562207500000000e-15 * T4; + // species 31: C12H24 + species[31] = -3.894059620000000e+04 * invT + 2.022928741000000e+02 - + 3.740021110000000e+01 * logT - 2.631153765000000e-02 * T + + 2.977071983333333e-06 * T2 - 2.299582191666667e-10 * T3 + + 7.978124949999999e-15 * T4; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -1208,21 +1223,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.490425500000000e-06 * T2 - 1.924313983333333e-10 * T3 + 6.677573850000000e-15 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -6.808185120000000e+03 * invT - 4.339577212000000e+01 + - 1.043872920000000e+00 * logT - 5.280864150000000e-02 * T + - 1.113666618333333e-05 * T2 - 1.787384716666667e-09 * T3 + - 1.387021375000000e-13 * T4; - } else { - // species 29: PXC9H19 - species[29] = -1.745160300000000e+04 * invT + 1.451476484000000e+02 - - 2.830975140000000e+01 * logT - 2.063286720000000e-02 * T + - 2.339721483333333e-06 * T2 - 1.809790591666667e-10 * T3 + - 6.284615349999999e-15 * T4; - } } // compute the a/(RT) at the given temperature @@ -1235,31 +1235,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + - 2.62181594e+00 * logT - 7.36188555e-02 * T + - 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + - 2.01801115e-13 * T4; - // species 31: C12H24 - species[31] = -2.46345299e+04 * invT - 5.68793138e+01 + - 2.96342681e+00 * logT - 7.19961800e-02 * T + - 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + - 2.31199095e-13 * T4; - } else { - // species 0: NC12H26 - species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - - 3.85095037e+01 * logT - 2.81775024e-02 * T + - 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + - 8.56220750e-15 * T4; - // species 31: C12H24 - species[31] = -3.89405962e+04 * invT + 2.01292874e+02 - - 3.74002111e+01 * logT - 2.63115377e-02 * T + - 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + - 7.97812495e-15 * T4; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -1525,38 +1500,78 @@ helmholtz(amrex::Real* species, const amrex::Real T) 3.37667550e-16 * T4; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 24: C5H10 - species[24] = -4.46546666e+03 * invT - 3.43362138e+01 + - 1.06223481e+00 * logT - 2.87109147e-02 * T + - 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + - 8.98048945e-14 * T4; - // species 25: C6H12 - species[25] = -7.34368617e+03 * invT - 3.76648212e+01 + - 1.35275205e+00 * logT - 3.49327713e-02 * T + - 7.65680037e-06 * T2 - 1.30806119e-09 * T3 + - 1.10648088e-13 * T4; - // species 26: C7H14 - species[26] = -1.02168601e+04 * invT - 4.11840087e+01 + - 1.67720549e+00 * logT - 4.12305800e-02 * T + - 9.10840180e-06 * T2 - 1.56551919e-09 * T3 + - 1.32868991e-13 * T4; - // species 27: C8H16 - species[27] = -1.31074559e+04 * invT - 4.40801672e+01 + - 1.89226915e+00 * logT - 4.73033178e-02 * T + - 1.04564254e-05 * T2 - 1.79298591e-09 * T3 + - 1.51359342e-13 * T4; - // species 28: C9H18 - species[28] = -1.59890847e+04 * invT - 4.72855954e+01 + - 2.16108263e+00 * logT - 5.34791485e-02 * T + - 1.18495541e-05 * T2 - 2.03309231e-09 * T3 + - 1.71385773e-13 * T4; - // species 30: C10H20 - species[30] = -1.88708365e+04 * invT - 5.04861552e+01 + - 2.42901688e+00 * logT - 5.96527990e-02 * T + - 1.32414838e-05 * T2 - 2.27280497e-09 * T3 + - 1.91359186e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -6.80818512e+03 * invT - 4.43957721e+01 + + 1.04387292e+00 * logT - 5.28086415e-02 * T + + 1.11366662e-05 * T2 - 1.78738472e-09 * T3 + + 1.38702138e-13 * T4; + } else { + // species 29: PXC9H19 + species[29] = -1.74516030e+04 * invT + 1.44147648e+02 - + 2.83097514e+01 * logT - 2.06328672e-02 * T + + 2.33972148e-06 * T2 - 1.80979059e-10 * T3 + + 6.28461535e-15 * T4; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -4.00654253e+04 * invT - 5.37212785e+01 + + 2.62181594e+00 * logT - 7.36188555e-02 * T + + 1.57328378e-05 * T2 - 2.56201057e-09 * T3 + + 2.01801115e-13 * T4; + // species 31: C12H24 + species[31] = -2.46345299e+04 * invT - 5.68793138e+01 + + 2.96342681e+00 * logT - 7.19961800e-02 * T + + 1.60230669e-05 * T2 - 2.75145394e-09 * T3 + + 2.31199095e-13 * T4; + } else { + // species 0: NC12H26 + species[0] = -5.48843465e+04 * invT + 2.10180426e+02 - + 3.85095037e+01 * logT - 2.81775024e-02 * T + + 3.19155333e-06 * T2 - 2.46687385e-10 * T3 + + 8.56220750e-15 * T4; + // species 31: C12H24 + species[31] = -3.89405962e+04 * invT + 2.01292874e+02 - + 3.74002111e+01 * logT - 2.63115377e-02 * T + + 2.97707198e-06 * T2 - 2.29958219e-10 * T3 + + 7.97812495e-15 * T4; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 24: C5H10 + species[24] = -4.46546666e+03 * invT - 3.43362138e+01 + + 1.06223481e+00 * logT - 2.87109147e-02 * T + + 6.24144817e-06 * T2 - 1.06137491e-09 * T3 + + 8.98048945e-14 * T4; + // species 25: C6H12 + species[25] = -7.34368617e+03 * invT - 3.76648212e+01 + + 1.35275205e+00 * logT - 3.49327713e-02 * T + + 7.65680037e-06 * T2 - 1.30806119e-09 * T3 + + 1.10648088e-13 * T4; + // species 26: C7H14 + species[26] = -1.02168601e+04 * invT - 4.11840087e+01 + + 1.67720549e+00 * logT - 4.12305800e-02 * T + + 9.10840180e-06 * T2 - 1.56551919e-09 * T3 + + 1.32868991e-13 * T4; + // species 27: C8H16 + species[27] = -1.31074559e+04 * invT - 4.40801672e+01 + + 1.89226915e+00 * logT - 4.73033178e-02 * T + + 1.04564254e-05 * T2 - 1.79298591e-09 * T3 + + 1.51359342e-13 * T4; + // species 28: C9H18 + species[28] = -1.59890847e+04 * invT - 4.72855954e+01 + + 2.16108263e+00 * logT - 5.34791485e-02 * T + + 1.18495541e-05 * T2 - 2.03309231e-09 * T3 + + 1.71385773e-13 * T4; + // species 30: C10H20 + species[30] = -1.88708365e+04 * invT - 5.04861552e+01 + + 2.42901688e+00 * logT - 5.96527990e-02 * T + + 1.32414838e-05 * T2 - 2.27280497e-09 * T3 + + 1.91359186e-13 * T4; } else { // species 24: C5H10 species[24] = -1.00898205e+04 * invT + 6.59535475e+01 - @@ -1589,21 +1604,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.49042550e-06 * T2 - 1.92431398e-10 * T3 + 6.67757385e-15 * T4; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -6.80818512e+03 * invT - 4.43957721e+01 + - 1.04387292e+00 * logT - 5.28086415e-02 * T + - 1.11366662e-05 * T2 - 1.78738472e-09 * T3 + - 1.38702138e-13 * T4; - } else { - // species 29: PXC9H19 - species[29] = -1.74516030e+04 * invT + 1.44147648e+02 - - 2.83097514e+01 * logT - 2.06328672e-02 * T + - 2.33972148e-06 * T2 - 1.80979059e-10 * T3 + - 6.28461535e-15 * T4; - } } // compute the e/(RT) at the given temperature @@ -1615,27 +1615,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 - species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - // species 31: C12H24 - species[31] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - - 2.46345299e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - // species 31: C12H24 - species[31] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - - 3.89405962e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -1849,6 +1828,40 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - + 6.80818512e+03 * invT; + } else { + // species 29: PXC9H19 + species[29] = +2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - + 1.74516030e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + // species 31: C12H24 + species[31] = -3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - + 2.46345299e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + // species 31: C12H24 + species[31] = +3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - + 3.89405962e+04 * invT; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -1901,19 +1914,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + - 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - - 6.80818512e+03 * invT; - } else { - // species 29: PXC9H19 - species[29] = +2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + - 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - - 1.74516030e+04 * invT; - } } // compute the h/(RT) at the given temperature (Eq 20) @@ -1925,27 +1925,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 - species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - - 4.00654253e+04 * invT; - // species 31: C12H24 - species[31] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - - 2.46345299e+04 * invT; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - - 5.48843465e+04 * invT; - // species 31: C12H24 - species[31] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - - 3.89405962e+04 * invT; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2159,6 +2138,40 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 9.22797700e+02 * invT; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - + 6.80818512e+03 * invT; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - + 1.74516030e+04 * invT; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - + 4.00654253e+04 * invT; + // species 31: C12H24 + species[31] = -2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - + 2.46345299e+04 * invT; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - + 5.48843465e+04 * invT; + // species 31: C12H24 + species[31] = +3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - + 3.89405962e+04 * invT; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2211,19 +2224,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + - 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - - 6.80818512e+03 * invT; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + - 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - - 1.74516030e+04 * invT; - } } // compute the S/R at the given temperature (Eq 21) @@ -2235,27 +2235,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - - 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - - 1.00900558e-12 * T4 + 5.00994626e+01; - // species 31: C12H24 - species[31] = -2.96342681e+00 * logT + 1.43992360e-01 * T - - 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - - 1.15599547e-12 * T4 + 5.29158870e+01; - } else { - // species 0: NC12H26 - species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - - 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - - 4.28110375e-14 * T4 - 1.72670922e+02; - // species 31: C12H24 - species[31] = +3.74002111e+01 * logT + 5.26230753e-02 * T - - 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - - 3.98906247e-14 * T4 - 1.64892663e+02; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -2469,6 +2448,40 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.68833775e-15 * T4 + 5.98052800e+00; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = -1.04387292e+00 * logT + 1.05617283e-01 * T - + 3.34099986e-05 * T2 + 7.14953887e-09 * T3 - + 6.93510688e-13 * T4 + 4.23518992e+01; + } else { + // species 29: PXC9H19 + species[29] = +2.83097514e+01 * logT + 4.12657344e-02 * T - + 7.01916445e-06 * T2 + 7.23916237e-10 * T3 - + 3.14230767e-14 * T4 - 1.16837897e+02; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = -2.62181594e+00 * logT + 1.47237711e-01 * T - + 4.71985136e-05 * T2 + 1.02480423e-08 * T3 - + 1.00900558e-12 * T4 + 5.00994626e+01; + // species 31: C12H24 + species[31] = -2.96342681e+00 * logT + 1.43992360e-01 * T - + 4.80692008e-05 * T2 + 1.10058158e-08 * T3 - + 1.15599547e-12 * T4 + 5.29158870e+01; + } else { + // species 0: NC12H26 + species[0] = +3.85095037e+01 * logT + 5.63550048e-02 * T - + 9.57466000e-06 * T2 + 9.86749540e-10 * T3 - + 4.28110375e-14 * T4 - 1.72670922e+02; + // species 31: C12H24 + species[31] = +3.74002111e+01 * logT + 5.26230753e-02 * T - + 8.93121595e-06 * T2 + 9.19832877e-10 * T3 - + 3.98906247e-14 * T4 - 1.64892663e+02; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2521,19 +2534,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 7.47127650e-06 * T2 + 7.69725593e-10 * T3 - 3.33878693e-14 * T4 - 1.32705172e+02; } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = -1.04387292e+00 * logT + 1.05617283e-01 * T - - 3.34099986e-05 * T2 + 7.14953887e-09 * T3 - - 6.93510688e-13 * T4 + 4.23518992e+01; - } else { - // species 29: PXC9H19 - species[29] = +2.83097514e+01 * logT + 4.12657344e-02 * T - - 7.01916445e-06 * T2 + 7.23916237e-10 * T3 - - 3.14230767e-14 * T4 - 1.16837897e+02; - } } // compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature @@ -2542,24 +2542,6 @@ 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) { @@ -2722,6 +2704,34 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 2.70134040e-14 * 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; + } + + // 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=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -2762,17 +2772,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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) @@ -2802,31 +2801,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 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 - 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 31: C12H24 - result += y[31] * - (-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] * - (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; - // species 31: C12H24 - result += y[31] * - (+3.74002111e+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 @@ -3092,6 +3066,46 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += y[29] * + (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * + 0.0078584844126962; + } else { + // species 29: PXC9H19 + result += y[29] * + (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * + 0.0078584844126962; + } + + // 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 31: C12H24 + result += y[31] * + (-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] * + (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; + // species 31: C12H24 + result += y[31] * + (+3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * + 0.0059409234571422; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -3157,21 +3171,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += y[29] * - (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * - 0.0078584844126962; - } else { - // species 29: PXC9H19 - result += y[29] * - (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * - 0.0078584844126962; - } - cpbs = result * 8.31446261815324e+07; } @@ -3182,50 +3181,25 @@ CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) amrex::Real result = 0; amrex::Real cvor[35]; // temporary storage cv_R(cvor, T); - - // perform dot product - for (int id = 0; id < 35; ++id) { - result += x[id] * cvor[id]; - } - - cvbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CV (Eq. 36) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -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; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - 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 31: C12H24 - result += y[31] * - (-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] * - (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; - // species 31: C12H24 - result += y[31] * - (+3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * - 0.0059409234571422; + + // perform dot product + for (int id = 0; id < 35; ++id) { + result += x[id] * cvor[id]; } + cvbl = result * 8.31446261815324e+07; +} + +// Returns the mean specific heat at CV (Eq. 36) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +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; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -3491,6 +3465,46 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += y[29] * + (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * + 0.0078584844126962; + } else { + // species 29: PXC9H19 + result += y[29] * + (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * + 0.0078584844126962; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + 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 31: C12H24 + result += y[31] * + (-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] * + (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; + // species 31: C12H24 + result += y[31] * + (+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=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -3556,21 +3570,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += y[29] * - (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * - 0.0078584844126962; - } else { - // species 29: PXC9H19 - result += y[29] * - (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * - 0.0078584844126962; - } - cvbs = result * 8.31446261815324e+07; } @@ -3601,35 +3600,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 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; - // species 31: C12H24 - result += - y[31] * - (-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] * - (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * - 0.0058706117177410; - // species 31: C12H24 - result += - y[31] * - (+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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -3947,6 +3917,52 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += + y[29] * + (-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; + } else { + // species 29: PXC9H19 + result += + y[29] * + (+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 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; + // species 31: C12H24 + result += + y[31] * + (-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] * + (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * + 0.0058706117177410; + // species 31: C12H24 + result += + y[31] * + (+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; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -4024,23 +4040,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += - y[29] * - (-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; - } else { - // species 29: PXC9H19 - result += - y[29] * - (+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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T hbms = result * RT; @@ -4073,35 +4072,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 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] * - (-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 31: C12H24 - result += - y[31] * - (-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 31: C12H24 - result += - y[31] * - (+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; - } - // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H @@ -4419,6 +4389,52 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0356964374955379; } + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + result += + y[29] * + (-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; + } else { + // species 29: PXC9H19 + result += + y[29] * + (+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 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 31: C12H24 + result += + y[31] * + (-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 31: C12H24 + result += + y[31] * + (+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; + } + // species with midpoint at T=1392 kelvin if (T < 1392) { // species 24: C5H10 @@ -4496,23 +4512,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0071291081485706; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - result += - y[29] * - (-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; - } else { - // species 29: PXC9H19 - result += - y[29] * - (+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; - } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T ubms = result * RT; diff --git a/Support/Mechanism/Models/nitrogens/mechanism.H b/Support/Mechanism/Models/nitrogens/mechanism.H index 6da69abc4..cdcb15e8e 100644 --- a/Support/Mechanism/Models/nitrogens/mechanism.H +++ b/Support/Mechanism/Models/nitrogens/mechanism.H @@ -355,7 +355,6 @@ 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) { diff --git a/Support/Mechanism/Models/propane_fc/mechanism.H b/Support/Mechanism/Models/propane_fc/mechanism.H index 1e4510755..c1f22326a 100644 --- a/Support/Mechanism/Models/propane_fc/mechanism.H +++ b/Support/Mechanism/Models/propane_fc/mechanism.H @@ -367,6 +367,10 @@ cv_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + species[2] = +1.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -510,11 +514,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 9.17937300e-10 * T3 - 4.81241000e-14 * T4; } - // species with no change at a midpoint T - // species 2: H - species[2] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -526,21 +525,15 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 21: CH3O2H - species[21] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; } else { - // species 8: HO2 - species[8] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 21: CH3O2H - species[21] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 28: C3H5O + species[28] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -571,17 +564,6 @@ cv_R(amrex::Real* species, const amrex::Real T) 4.13891337e-10 * T3 - 2.39007330e-14 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - } else { - // species 26: C3H5XA - species[26] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -599,15 +581,32 @@ cv_R(amrex::Real* species, const amrex::Real T) 8.87336340e-10 * T3 - 5.17361535e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 21: CH3O2H + species[21] = +2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; } else { - // species 28: C3H5O - species[28] = +9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 8: HO2 + species[8] = +3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 21: CH3O2H + species[21] = +7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = -1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + } else { + // species 26: C3H5XA + species[26] = +7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; } } @@ -619,6 +618,10 @@ cp_R(amrex::Real* species, const amrex::Real T) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + species[2] = +2.50104422e+00; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -762,11 +765,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 9.17937300e-10 * T3 - 4.81241000e-14 * T4; } - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -778,21 +776,15 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.25630800e-11 * T3 - 1.82048016e-15 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4; - // species 21: CH3O2H - species[21] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4; } else { - // species 8: HO2 - species[8] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4; - // species 21: CH3O2H - species[21] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + // species 28: C3H5O + species[28] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4; } // species with midpoint at T=1384 kelvin @@ -823,17 +815,6 @@ cp_R(amrex::Real* species, const amrex::Real T) 4.13891337e-10 * T3 - 2.39007330e-14 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4; - } else { - // species 26: C3H5XA - species[26] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -851,15 +832,32 @@ cp_R(amrex::Real* species, const amrex::Real T) 8.87336340e-10 * T3 - 5.17361535e-14 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4; + // species 21: CH3O2H + species[21] = +3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4; } else { - // species 28: C3H5O - species[28] = +1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4; + // species 8: HO2 + species[8] = +4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4; + // species 21: CH3O2H + species[21] = +8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = -5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4; + } else { + // species 26: C3H5XA + species[26] = +8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4; } } @@ -873,6 +871,11 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - + 2.501044220000000e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1108,13 +1111,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.406205000000000e-15 * T4; } - // species with no change at a midpoint T - // species 2: H - species[2] = +2.547474660000000e+04 * invT + 2.966385537000000e+00 - - 2.501044220000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -1130,29 +1126,19 @@ gibbs(amrex::Real* species, const amrex::Real T) 9.102400800000000e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - - 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + - 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - - 7.556995600000000e-15 * T4; - // species 21: CH3O2H - species[21] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - - 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + - 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + - 2.059151110000000e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - + 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + + 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + + 2.099272810000000e-14 * T4; } else { - // species 8: HO2 - species[8] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - - 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + - 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + - 3.582000540000000e-16 * T4; - // species 21: CH3O2H - species[21] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - - 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + - 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + - 1.253460730000000e-15 * T4; + // species 28: C3H5O + species[28] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - + 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + + 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + + 1.692789615000000e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -1195,21 +1181,6 @@ gibbs(amrex::Real* species, const amrex::Real T) 1.195036650000000e-15 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = +1.938342260000000e+04 * invT - 2.583584505800000e+01 + - 5.291319580000000e-01 * logT - 1.672795500000000e-02 * T + - 4.223350450000001e-06 * T2 - 8.572146166666666e-10 * T3 + - 8.662917000000000e-14 * T4; - } else { - // species 26: C3H5XA - species[26] = +1.635760920000000e+04 * invT + 3.103978458000000e+01 - - 8.458839579999999e+00 * logT - 5.634774150000000e-03 * T + - 6.396547733333333e-07 * T2 - 4.950492658333333e-11 * T3 + - 1.719590150000000e-15 * T4; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -1235,19 +1206,44 @@ gibbs(amrex::Real* species, const amrex::Real T) 2.586807675000000e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +9.582177840000000e+03 * invT - 2.035839628000000e+01 - - 1.198225820000000e+00 * logT - 1.527899185000000e-02 * T + - 3.010504600000000e-06 * T2 - 4.051250275000000e-10 * T3 + - 2.099272810000000e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +8.091810130000000e+02 * invT - 5.210604430000000e+00 - + 3.183106560000000e+00 * logT - 1.833839750000000e-03 * T + + 1.553975203333333e-07 * T2 + 2.715440991666667e-11 * T3 - + 7.556995600000000e-15 * T4; + // species 21: CH3O2H + species[21] = -1.771979260000000e+04 * invT - 6.021811320000000e+00 - + 3.234428170000000e+00 * logT - 9.506488350000000e-03 * T + + 1.889771450000000e-06 * T2 - 2.835888775000000e-10 * T3 + + 2.059151110000000e-14 * T4; } else { - // species 28: C3H5O - species[28] = +6.265608100000000e+03 * invT + 3.802067940000000e+01 - - 1.025517520000000e+01 * logT - 5.749186000000000e-03 * T + - 6.410760983333333e-07 * T2 - 4.907586216666667e-11 * T3 + - 1.692789615000000e-15 * T4; + // species 8: HO2 + species[8] = +3.981276890000000e+02 * invT + 9.803158699999996e-01 - + 4.105474230000000e+00 * logT - 1.192264175000000e-03 * T + + 1.343913315000000e-07 * T2 - 1.034931025000000e-11 * T3 + + 3.582000540000000e-16 * T4; + // species 21: CH3O2H + species[21] = -1.966787710000000e+04 * invT + 2.754823381000000e+01 - + 8.431170910000001e+00 * logT - 4.034089545000000e-03 * T + + 4.618248683333333e-07 * T2 - 3.594435358333333e-11 * T3 + + 1.253460730000000e-15 * T4; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = +1.938342260000000e+04 * invT - 2.583584505800000e+01 + + 5.291319580000000e-01 * logT - 1.672795500000000e-02 * T + + 4.223350450000001e-06 * T2 - 8.572146166666666e-10 * T3 + + 8.662917000000000e-14 * T4; + } else { + // species 26: C3H5XA + species[26] = +1.635760920000000e+04 * invT + 3.103978458000000e+01 - + 8.458839579999999e+00 * logT - 5.634774150000000e-03 * T + + 6.396547733333333e-07 * T2 - 4.950492658333333e-11 * T3 + + 1.719590150000000e-15 * T4; } } @@ -1261,6 +1257,10 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1496,12 +1496,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.40620500e-15 * T4; } - // species with no change at a midpoint T - // species 2: H - species[2] = +2.54747466e+04 * invT + 1.96638554e+00 - 2.50104422e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -1517,29 +1511,19 @@ helmholtz(amrex::Real* species, const amrex::Real T) 9.10240080e-17 * T4; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +8.09181013e+02 * invT - 6.21060443e+00 - - 3.18310656e+00 * logT - 1.83383975e-03 * T + - 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - - 7.55699560e-15 * T4; - // species 21: CH3O2H - species[21] = -1.77197926e+04 * invT - 7.02181132e+00 - - 3.23442817e+00 * logT - 9.50648835e-03 * T + - 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + - 2.05915111e-14 * T4; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +9.58217784e+03 * invT - 2.13583963e+01 - + 1.19822582e+00 * logT - 1.52789918e-02 * T + + 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + + 2.09927281e-14 * T4; } else { - // species 8: HO2 - species[8] = +3.98127689e+02 * invT - 1.96841300e-02 - - 4.10547423e+00 * logT - 1.19226417e-03 * T + - 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + - 3.58200054e-16 * T4; - // species 21: CH3O2H - species[21] = -1.96678771e+04 * invT + 2.65482338e+01 - - 8.43117091e+00 * logT - 4.03408955e-03 * T + - 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + - 1.25346073e-15 * T4; + // species 28: C3H5O + species[28] = +6.26560810e+03 * invT + 3.70206794e+01 - + 1.02551752e+01 * logT - 5.74918600e-03 * T + + 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + + 1.69278961e-15 * T4; } // species with midpoint at T=1384 kelvin @@ -1582,21 +1566,6 @@ helmholtz(amrex::Real* species, const amrex::Real T) 1.19503665e-15 * T4; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = +1.93834226e+04 * invT - 2.68358451e+01 + - 5.29131958e-01 * logT - 1.67279550e-02 * T + - 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + - 8.66291700e-14 * T4; - } else { - // species 26: C3H5XA - species[26] = +1.63576092e+04 * invT + 3.00397846e+01 - - 8.45883958e+00 * logT - 5.63477415e-03 * T + - 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + - 1.71959015e-15 * T4; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -1622,19 +1591,44 @@ helmholtz(amrex::Real* species, const amrex::Real T) 2.58680767e-15 * T4; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +9.58217784e+03 * invT - 2.13583963e+01 - - 1.19822582e+00 * logT - 1.52789918e-02 * T + - 3.01050460e-06 * T2 - 4.05125028e-10 * T3 + - 2.09927281e-14 * T4; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +8.09181013e+02 * invT - 6.21060443e+00 - + 3.18310656e+00 * logT - 1.83383975e-03 * T + + 1.55397520e-07 * T2 + 2.71544099e-11 * T3 - + 7.55699560e-15 * T4; + // species 21: CH3O2H + species[21] = -1.77197926e+04 * invT - 7.02181132e+00 - + 3.23442817e+00 * logT - 9.50648835e-03 * T + + 1.88977145e-06 * T2 - 2.83588878e-10 * T3 + + 2.05915111e-14 * T4; } else { - // species 28: C3H5O - species[28] = +6.26560810e+03 * invT + 3.70206794e+01 - - 1.02551752e+01 * logT - 5.74918600e-03 * T + - 6.41076098e-07 * T2 - 4.90758622e-11 * T3 + - 1.69278961e-15 * T4; + // species 8: HO2 + species[8] = +3.98127689e+02 * invT - 1.96841300e-02 - + 4.10547423e+00 * logT - 1.19226417e-03 * T + + 1.34391332e-07 * T2 - 1.03493103e-11 * T3 + + 3.58200054e-16 * T4; + // species 21: CH3O2H + species[21] = -1.96678771e+04 * invT + 2.65482338e+01 - + 8.43117091e+00 * logT - 4.03408955e-03 * T + + 4.61824868e-07 * T2 - 3.59443536e-11 * T3 + + 1.25346073e-15 * T4; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = +1.93834226e+04 * invT - 2.68358451e+01 + + 5.29131958e-01 * logT - 1.67279550e-02 * T + + 4.22335045e-06 * T2 - 8.57214617e-10 * T3 + + 8.66291700e-14 * T4; + } else { + // species 26: C3H5XA + species[26] = +1.63576092e+04 * invT + 3.00397846e+01 - + 8.45883958e+00 * logT - 5.63477415e-03 * T + + 6.39654773e-07 * T2 - 4.95049266e-11 * T3 + + 1.71959015e-15 * T4; } } @@ -1647,6 +1641,10 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + species[2] = +1.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -1836,12 +1834,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.64645500e+04 * invT; } - // species with no change at a midpoint T - // species 2: H - species[2] = +1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -1855,25 +1847,17 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 21: CH3O2H - species[21] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; } else { - // species 8: HO2 - species[8] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 21: CH3O2H - species[21] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; + // species 28: C3H5O + species[28] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; } // species with midpoint at T=1384 kelvin @@ -1910,19 +1894,6 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.53574838e+03 * invT; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - } else { - // species 26: C3H5XA - species[26] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -1944,17 +1915,38 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real T) 1.44109855e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 21: CH3O2H + species[21] = +2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; } else { - // species 28: C3H5O - species[28] = +9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; + // species 8: HO2 + species[8] = +3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 21: CH3O2H + species[21] = +7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = -1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + } else { + // species 26: C3H5XA + species[26] = +7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; } } @@ -1967,6 +1959,10 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + species[2] = +2.50104422e+00 + 2.54747466e+04 * invT; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2156,12 +2152,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.64645500e+04 * invT; } - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54747466e+04 * invT; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -2175,25 +2165,17 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 4.12085374e+03 * invT; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + - 8.09181013e+02 * invT; - // species 21: CH3O2H - species[21] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - - 1.77197926e+04 * invT; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + + 9.58217784e+03 * invT; } else { - // species 8: HO2 - species[8] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + - 3.98127689e+02 * invT; - // species 21: CH3O2H - species[21] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - - 1.96678771e+04 * invT; + // species 28: C3H5O + species[28] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + + 6.26560810e+03 * invT; } // species with midpoint at T=1384 kelvin @@ -2230,19 +2212,6 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.53574838e+03 * invT; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + - 1.93834226e+04 * invT; - } else { - // species 26: C3H5XA - species[26] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + - 1.63576092e+04 * invT; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -2264,17 +2233,38 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real T) 1.44109855e+04 * invT; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + - 9.58217784e+03 * invT; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + + 8.09181013e+02 * invT; + // species 21: CH3O2H + species[21] = +3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - + 1.77197926e+04 * invT; } else { - // species 28: C3H5O - species[28] = +1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + - 6.26560810e+03 * invT; + // species 8: HO2 + species[8] = +4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + + 3.98127689e+02 * invT; + // species 21: CH3O2H + species[21] = +8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - + 1.96678771e+04 * invT; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = -5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + + 1.93834226e+04 * invT; + } else { + // species 26: C3H5XA + species[26] = +8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + + 1.63576092e+04 * invT; } } @@ -2287,6 +2277,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); + // species with no change across T + // species 2: H + species[2] = +2.50104422e+00 * logT - 4.65341317e-01; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -2476,12 +2470,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.20310250e-14 * T4 - 1.78439000e+01; } - // species with no change at a midpoint T - // species 2: H - species[2] = +2.50104422e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.65341317e-01; - // species with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -2495,25 +2483,17 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.55120040e-16 * T4 + 7.10667307e+00; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +3.18310656e+00 * logT + 3.66767950e-03 * T - - 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + - 3.77849780e-14 * T4 + 8.39371099e+00; - // species 21: CH3O2H - species[21] = +3.23442817e+00 * logT + 1.90129767e-02 * T - - 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - - 1.02957555e-13 * T4 + 9.25623949e+00; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +1.19822582e+00 * logT + 3.05579837e-02 * T - + 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - + 1.04963640e-13 * T4 + 2.15566221e+01; } else { - // species 8: HO2 - species[8] = +4.10547423e+00 * logT + 2.38452835e-03 * T - - 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - - 1.79100027e-15 * T4 + 3.12515836e+00; - // species 21: CH3O2H - species[21] = +8.43117091e+00 * logT + 8.06817909e-03 * T - - 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - - 6.26730365e-15 * T4 - 1.91170629e+01; + // species 28: C3H5O + species[28] = +1.02551752e+01 * logT + 1.14983720e-02 * T - + 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - + 8.46394807e-15 * T4 - 2.77655042e+01; } // species with midpoint at T=1384 kelvin @@ -2550,19 +2530,6 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 5.97518325e-15 * T4 - 4.71963886e+00; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = -5.29131958e-01 * logT + 3.34559100e-02 * T - - 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - - 4.33145850e-13 * T4 + 2.53067131e+01; - } else { - // species 26: C3H5XA - species[26] = +8.45883958e+00 * logT + 1.12695483e-02 * T - - 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - - 8.59795075e-15 * T4 - 2.25809450e+01; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -2584,17 +2551,38 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.29340384e-14 * T4 - 4.29066213e+01; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +1.19822582e+00 * logT + 3.05579837e-02 * T - - 9.03151380e-06 * T2 + 1.62050011e-09 * T3 - - 1.04963640e-13 * T4 + 2.15566221e+01; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +3.18310656e+00 * logT + 3.66767950e-03 * T - + 4.66192561e-07 * T2 - 1.08617640e-10 * T3 + + 3.77849780e-14 * T4 + 8.39371099e+00; + // species 21: CH3O2H + species[21] = +3.23442817e+00 * logT + 1.90129767e-02 * T - + 5.66931435e-06 * T2 + 1.13435551e-09 * T3 - + 1.02957555e-13 * T4 + 9.25623949e+00; + } else { + // species 8: HO2 + species[8] = +4.10547423e+00 * logT + 2.38452835e-03 * T - + 4.03173995e-07 * T2 + 4.13972410e-11 * T3 - + 1.79100027e-15 * T4 + 3.12515836e+00; + // species 21: CH3O2H + species[21] = +8.43117091e+00 * logT + 8.06817909e-03 * T - + 1.38547461e-06 * T2 + 1.43777414e-10 * T3 - + 6.26730365e-15 * T4 - 1.91170629e+01; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = -5.29131958e-01 * logT + 3.34559100e-02 * T - + 1.26700514e-05 * T2 + 3.42885847e-09 * T3 - + 4.33145850e-13 * T4 + 2.53067131e+01; } else { - // species 28: C3H5O - species[28] = +1.02551752e+01 * logT + 1.14983720e-02 * T - - 1.92322829e-06 * T2 + 1.96303449e-10 * T3 - - 8.46394807e-15 * T4 - 2.77655042e+01; + // species 26: C3H5XA + species[26] = +8.45883958e+00 * logT + 1.12695483e-02 * T - + 1.91896432e-06 * T2 + 1.98019706e-10 * T3 - + 8.59795075e-15 * T4 - 2.25809450e+01; } } @@ -2604,7 +2592,10 @@ 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 across T + // species 2: H + species[2] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2749,11 +2740,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 @@ -2765,21 +2751,15 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; + // 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 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 28: C3H5O + species[28] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; } // species with midpoint at T=1384 kelvin @@ -2810,17 +2790,6 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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 @@ -2838,15 +2807,32 @@ dcvpRdT(amrex::Real* species, const amrex::Real T) 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; + // 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 28: C3H5O - species[28] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - - 1.35423169e-13 * T3; + // 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=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; } } @@ -2877,6 +2863,10 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + result += y[2] * (+2.50104422e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -3112,13 +3102,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0226772796335352; } - // species with no change at a midpoint T - // species 2: H - result += y[2] * - (+2.50104422e+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 3: OH @@ -3134,29 +3117,19 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - result += y[8] * - (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * - 0.0302975216627280; - // species 21: CH3O2H - result += y[21] * - (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + result += y[28] * + (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; } else { - // species 8: HO2 - result += y[8] * - (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * - 0.0302975216627280; - // species 21: CH3O2H - result += y[21] * - (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + // species 28: C3H5O + result += y[28] * + (+1.02551752e+01 + 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 @@ -3199,21 +3172,6 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0212616673399528; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - result += y[26] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; - } else { - // species 26: C3H5XA - result += y[26] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; - } - // species with midpoint at T=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -3239,19 +3197,44 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) 0.0133178845872122; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - result += y[28] * - (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + result += y[8] * + (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * + 0.0302975216627280; + // species 21: CH3O2H + result += y[21] * + (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; } else { - // species 28: C3H5O - result += y[28] * - (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + // species 8: HO2 + result += y[8] * + (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * + 0.0302975216627280; + // species 21: CH3O2H + result += y[21] * + (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * + 0.0208155533814866; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + result += y[26] * + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; + } else { + // species 26: C3H5XA + result += y[26] * + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; } cpbs = result * 8.31446261815324e+07; @@ -3283,6 +3266,10 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; + // species with no change across T + // species 2: H + result += y[2] * (+1.50104422e+00) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -3518,13 +3505,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0226772796335352; } - // species with no change at a midpoint T - // species 2: H - result += y[2] * - (+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 3: OH @@ -3540,29 +3520,19 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - result += y[8] * - (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * - 0.0302975216627280; - // species 21: CH3O2H - result += y[21] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + result += y[28] * + (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; } else { - // species 8: HO2 - result += y[8] * - (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * - 0.0302975216627280; - // species 21: CH3O2H - result += y[21] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + // species 28: C3H5O + result += y[28] * + (+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 @@ -3605,21 +3575,6 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0212616673399528; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - result += y[26] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; - } else { - // species 26: C3H5XA - result += y[26] * - (+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=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -3645,19 +3600,44 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) 0.0133178845872122; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - result += y[28] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + result += y[8] * + (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * + 0.0302975216627280; + // species 21: CH3O2H + result += y[21] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; + } else { + // species 8: HO2 + result += y[8] * + (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * + 0.0302975216627280; + // species 21: CH3O2H + result += y[21] * + (+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=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + result += y[26] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; } else { - // species 28: C3H5O - result += y[28] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + // species 26: C3H5XA + result += y[26] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; } cvbs = result * 8.31446261815324e+07; @@ -3690,6 +3670,11 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + result += + y[2] * (+2.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -3971,14 +3956,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0226772796335352; } - // species with no change at a midpoint T - // species 2: H - result += - y[2] * - (+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 with midpoint at T=1357 kelvin if (T < 1357) { // species 3: OH @@ -3996,33 +3973,21 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - result += - y[8] * - (+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 21: CH3O2H + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O result += - y[21] * - (+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; + y[28] * + (+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: HO2 - result += - y[8] * - (+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 21: CH3O2H + // species 28: C3H5O result += - y[21] * - (+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; + y[28] * + (+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 with midpoint at T=1384 kelvin @@ -4071,23 +4036,6 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0212616673399528; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - result += - y[26] * - (-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 26: C3H5XA - result += - y[26] * - (+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=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -4117,21 +4065,50 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) 0.0133178845872122; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 result += - y[28] * - (+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; + y[8] * + (+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 21: CH3O2H + result += + y[21] * + (+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 28: C3H5O + // species 8: HO2 result += - y[28] * - (+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; + y[8] * + (+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 21: CH3O2H + result += + y[21] * + (+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 with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + result += + y[26] * + (-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 26: C3H5XA + result += + y[26] * + (+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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T @@ -4166,6 +4143,11 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; + // species with no change across T + // species 2: H + result += + y[2] * (+1.50104422e+00 + 2.54747466e+04 * invT) * 0.9920634920634921; + // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 @@ -4447,14 +4429,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0226772796335352; } - // species with no change at a midpoint T - // species 2: H - result += - y[2] * - (+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 3: OH @@ -4472,33 +4446,21 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0587993179279120; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - result += - y[8] * - (+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 21: CH3O2H + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O result += - y[21] * - (+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; + y[28] * + (+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: HO2 - result += - y[8] * - (+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 21: CH3O2H + // species 28: C3H5O result += - y[21] * - (+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; + y[28] * + (+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 @@ -4547,23 +4509,6 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0212616673399528; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - result += - y[26] * - (-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 26: C3H5XA - result += - y[26] * - (+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=1388 kelvin if (T < 1388) { // species 27: C3H6 @@ -4593,21 +4538,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) 0.0133178845872122; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 result += - y[28] * - (+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; + y[8] * + (+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 21: CH3O2H + result += + y[21] * + (+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 28: C3H5O + // species 8: HO2 result += - y[28] * - (+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; + y[8] * + (+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 21: CH3O2H + result += + y[21] * + (+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=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + result += + y[26] * + (-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 26: C3H5XA + result += + y[26] * + (+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; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T diff --git a/Support/Mechanism/Models/sCO2/mechanism.H b/Support/Mechanism/Models/sCO2/mechanism.H index 3f93ec46e..8eac70c70 100644 --- a/Support/Mechanism/Models/sCO2/mechanism.H +++ b/Support/Mechanism/Models/sCO2/mechanism.H @@ -241,10 +241,9 @@ cv_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +1.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -355,10 +354,9 @@ cp_R(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4; + species[0] = +2.50000000e+00; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -471,12 +469,10 @@ gibbs(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H species[0] = +2.547366000000000e+04 * invT + 2.946682850000000e+00 - - 2.500000000000000e+00 * logT - 0.000000000000000e+00 * T - - 0.000000000000000e+00 * T2 - 0.000000000000000e+00 * T3 - - 0.000000000000000e+00 * T4; + 2.500000000000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -649,11 +645,9 @@ helmholtz(amrex::Real* species, const amrex::Real T) const amrex::Real invT = 1.0 / T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.54736600e+04 * invT + 1.94668285e+00 - 2.50000000e+00 * logT - - 0.00000000e+00 * T - 0.00000000e+00 * T2 - 0.00000000e+00 * T3 - - 0.00000000e+00 * T4; + species[0] = +2.54736600e+04 * invT + 1.94668285e+00 - 2.50000000e+00 * logT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -825,11 +819,9 @@ speciesInternalEnergy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54736600e+04 * invT; + species[0] = +1.50000000e+00 + 2.54736600e+04 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -971,11 +963,9 @@ speciesEnthalpy(amrex::Real* species, const amrex::Real 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 with no change across T // species 0: H - species[0] = +2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + - 2.54736600e+04 * invT; + species[0] = +2.50000000e+00 + 2.54736600e+04 * invT; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1117,11 +1107,9 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) const amrex::Real T4 = T * T * T * T; const amrex::Real logT = log(T); - // species with no change at a midpoint T + // species with no change across T // species 0: H - species[0] = +2.50000000e+00 * logT + 0.00000000e+00 * T + - 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - - 4.46682850e-01; + species[0] = +2.50000000e+00 * logT - 4.46682850e-01; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1260,12 +1248,10 @@ 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 with no change across T // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + species[0] = 0.0; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1395,12 +1381,9 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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; + result += y[0] * (+2.50000000e+00) * 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1591,12 +1574,9 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - // species with no change at a midpoint T + // species with no change across 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) * - 0.9920634920634921; + result += y[0] * (+1.50000000e+00) * 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -1788,13 +1768,10 @@ CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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 + 2.54736600e+04 * invT) * - 0.9920634920634921; + y[0] * (+2.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { @@ -2018,13 +1995,10 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) const amrex::Real T4 = T * T * T * T; const amrex::Real invT = 1.0 / T; - // species with no change at a midpoint T + // species with no change across 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 + 2.54736600e+04 * invT) * - 0.9920634920634921; + y[0] * (+1.50000000e+00 + 2.54736600e+04 * invT) * 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { diff --git a/Support/ceptr/ceptr/ck.py b/Support/ceptr/ceptr/ck.py index 69e91a628..7f12c5fa2 100644 --- a/Support/ceptr/ceptr/ck.py +++ b/Support/ceptr/ceptr/ck.py @@ -184,17 +184,14 @@ def ckcpbs(fstream, mechanism, species_info): cw.writer(fstream) - species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 0) + models = cth.analyze_thermodynamics(mechanism, species_info.nonqssa_species_list) cw.writer(fstream, cw.comment("compute Cp/R at the given temperature")) cth.generate_thermo_routine( fstream, species_info, "cp_R", - cth.cp_nasa, - species_coeffs, + models, 0, - 0, - False, None, True, ) @@ -262,17 +259,14 @@ def ckcvbs(fstream, mechanism, species_info): cw.writer(fstream, "amrex::Real result = 0.0; ") - species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 0) + models = cth.analyze_thermodynamics(mechanism, species_info.nonqssa_species_list) cw.writer(fstream, cw.comment("compute Cv/R at the given temperature")) cth.generate_thermo_routine( fstream, species_info, "cv_R", - cth.cv_nasa, - species_coeffs, - 0, + models, 0, - False, None, True, ) @@ -346,16 +340,13 @@ def ckhbms(fstream, mechanism, species_info): cw.writer(fstream, "amrex::Real result = 0.0;") - species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 0) + models = cth.analyze_thermodynamics(mechanism, species_info.nonqssa_species_list) cth.generate_thermo_routine( fstream, species_info, "speciesEnthalpy", - cth.enthalpy_nasa, - species_coeffs, + models, 0, - 1, - False, None, True, ) @@ -427,16 +418,13 @@ def ckubms(fstream, mechanism, species_info): cw.writer(fstream, "amrex::Real result = 0.0;") - species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 0) + models = cth.analyze_thermodynamics(mechanism, species_info.nonqssa_species_list) cth.generate_thermo_routine( fstream, species_info, "speciesInternalEnergy", - cth.internal_energy, - species_coeffs, + models, 0, - 1, - False, None, True, ) diff --git a/Support/ceptr/ceptr/symbolic_math.py b/Support/ceptr/ceptr/symbolic_math.py index 7b5bd87f7..740f12151 100644 --- a/Support/ceptr/ceptr/symbolic_math.py +++ b/Support/ceptr/ceptr/symbolic_math.py @@ -84,33 +84,20 @@ def __init__( for j in range(n_species + 1) ] - # temporary symbols that contain temperature dependence - - species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 0) - midpoints = species_coeffs - self.midpointsList = [] - for mid_temp, _ in list(midpoints.items()): - self.midpointsList.append(mid_temp) - self.midpointsList_sorted = sorted(self.midpointsList) - - self.g_RT_smp_tmp = {} - self.h_RT_smp_tmp = {} - - for mid_temp in self.midpointsList_sorted: - self.g_RT_smp_tmp[mid_temp] = {} - self.h_RT_smp_tmp[mid_temp] = {} - self.g_RT_smp_tmp[mid_temp]["m"] = [ - sme.symbols("g_RT[" + str(i) + "]") for i in range(n_species) - ] - self.g_RT_smp_tmp[mid_temp]["p"] = [ - sme.symbols("g_RT[" + str(i) + "]") for i in range(n_species) - ] - self.h_RT_smp_tmp[mid_temp]["m"] = [ - sme.symbols("h_RT[" + str(i) + "]") for i in range(n_species) - ] - self.h_RT_smp_tmp[mid_temp]["p"] = [ - sme.symbols("h_RT[" + str(i) + "]") for i in range(n_species) - ] + models = cth.analyze_thermodynamics( + mechanism, species_info.nonqssa_species_list + ) + self.models_smp_tmp = [ + { + "species": x["species"], + "interval": x["interval"], + "gibbs": [None] * len(x["coefficients"]), + "gibbs_qss": [None] * len(x["coefficients"]), + "speciesEnthalpy": [None] * len(x["coefficients"]), + "speciesEnthalpy_qss": [None] * len(x["coefficients"]), + } + for x in models + ] # mixture (useful for third body reactions) self.mixture_smp = 0.0 @@ -143,36 +130,20 @@ def __init__( sme.symbols("h_RT_qss[" + str(i) + "]") for i in range(n_qssa_species) ] - # temporary symbols that contain temperature dependence - qss_species_coeffs = cth.analyze_thermodynamics(mechanism, species_info, 1) - midpoints = qss_species_coeffs - self.midpointsQSSList = [] - for mid_temp, _ in list(midpoints.items()): - self.midpointsQSSList.append(mid_temp) - self.midpointsQSSList_sorted = sorted(self.midpointsQSSList) - - self.g_RT_qss_smp_tmp = {} - self.h_RT_qss_smp_tmp = {} - - for mid_temp in self.midpointsQSSList_sorted: - self.g_RT_qss_smp_tmp[mid_temp] = {} - self.h_RT_qss_smp_tmp[mid_temp] = {} - self.g_RT_qss_smp_tmp[mid_temp]["m"] = [ - sme.symbols("g_RT_qss[" + str(i) + "]") - for i in range(n_qssa_species) - ] - self.g_RT_qss_smp_tmp[mid_temp]["p"] = [ - sme.symbols("g_RT_qss[" + str(i) + "]") - for i in range(n_qssa_species) - ] - self.h_RT_qss_smp_tmp[mid_temp]["m"] = [ - sme.symbols("h_RT_qss[" + str(i) + "]") - for i in range(n_qssa_species) - ] - self.h_RT_qss_smp_tmp[mid_temp]["p"] = [ - sme.symbols("h_RT_qss[" + str(i) + "]") - for i in range(n_qssa_species) - ] + models = cth.analyze_thermodynamics( + mechanism, species_info.qssa_species_list + ) + self.models_qss_smp_tmp = [ + { + "species": x["species"], + "interval": x["interval"], + "gibbs": [None] * len(x["coefficients"]), + "gibbs_qss": [None] * len(x["coefficients"]), + "speciesEnthalpy": [None] * len(x["coefficients"]), + "speciesEnthalpy_qss": [None] * len(x["coefficients"]), + } + for x in models + ] self.kf_qss_smp_tmp = [ sme.symbols("kf_qss[" + str(i) + "]") for i in range(n_qssa_reactions) diff --git a/Support/ceptr/ceptr/thermo.py b/Support/ceptr/ceptr/thermo.py index 4f9a4c0dc..b2277f9f7 100644 --- a/Support/ceptr/ceptr/thermo.py +++ b/Support/ceptr/ceptr/thermo.py @@ -1,69 +1,144 @@ """Thermodynamics functions.""" -import io -from collections import OrderedDict +import itertools + +import numpy as np import ceptr.writer as cw def thermo(fstream, mechanism, species_info, syms=None): """Write thermodynamics routines.""" - species_coeffs = analyze_thermodynamics(mechanism, species_info, 0) + models = analyze_thermodynamics(mechanism, species_info.nonqssa_species_list) if species_info.n_qssa_species > 0: - qss_species_coeffs = analyze_thermodynamics(mechanism, species_info, 1) + qss_models = analyze_thermodynamics(mechanism, species_info.qssa_species_list) - cv(fstream, species_info, species_coeffs) - cp(fstream, species_info, species_coeffs) - gibbs(fstream, species_info, species_coeffs, 0, syms) + cv(fstream, species_info, models) + cp(fstream, species_info, models) + gibbs(fstream, species_info, models, 0, syms) if species_info.n_qssa_species > 0: - gibbs(fstream, species_info, qss_species_coeffs, 1, syms) - helmholtz(fstream, species_info, species_coeffs) - species_internal_energy(fstream, species_info, species_coeffs) - species_enthalpy(fstream, species_info, species_coeffs, 0, syms) + gibbs(fstream, species_info, qss_models, 1, syms) + helmholtz(fstream, species_info, models) + species_internal_energy(fstream, species_info, models) + species_enthalpy(fstream, species_info, models, 0, syms) 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): + species_enthalpy(fstream, species_info, qss_models, 1, syms) + species_entropy(fstream, species_info, models) + dcvpdtemp(fstream, species_info, models) + + +def generator_attributes(name): + """Return the attributes for a thermo function generator.""" + dct = { + "cv_R": { + "function": cv_nasa7, + "T4": True, + "inv_temp": False, + "inv_temp2": False, + "log_temp": False, + }, + "cp_R": { + "function": cp_nasa7, + "T4": True, + "inv_temp": False, + "inv_temp2": False, + "log_temp": False, + }, + "gibbs": { + "function": gibbs_nasa7, + "T4": True, + "inv_temp": 1, + "inv_temp2": False, + "log_temp": True, + }, + "gibbs_qss": { + "function": gibbs_nasa7, + "T4": True, + "inv_temp": True, + "inv_temp2": False, + "log_temp": True, + }, + "helmholtz": { + "function": helmholtz_nasa7, + "T4": True, + "inv_temp": True, + "inv_temp2": False, + "log_temp": True, + }, + "speciesInternalEnergy": { + "function": internal_energy, + "T4": True, + "inv_temp": True, + "inv_temp2": False, + "log_temp": False, + }, + "speciesEnthalpy": { + "function": enthalpy_nasa7, + "T4": True, + "inv_temp": True, + "inv_temp2": False, + "log_temp": False, + }, + "speciesEnthalpy_qss": { + "function": enthalpy_nasa7, + "T4": True, + "inv_temp": True, + "inv_temp2": False, + "log_temp": False, + }, + "speciesEntropy": { + "function": entropy_nasa7, + "T4": True, + "inv_temp": False, + "inv_temp2": False, + "log_temp": True, + }, + "dcvpRdT": { + "function": dcpdtemp_nasa7, + "T4": False, + "inv_temp": False, + "inv_temp2": False, + "log_temp": False, + }, + } + return dct[name] + + +def analyze_thermodynamics(mechanism, species_list): """Extract information from the thermodynamics model.""" - midpoints = OrderedDict() - - spec_list = ( - species_info.qssa_species_list - if qss_flag - else species_info.nonqssa_species_list - ) - for symbol in spec_list: + models = [] + for symbol in species_list: species = mechanism.species(symbol) model = species.thermo + dct = {"species": species} + # for nasa7 assert model.n_coeffs == 15, "Unsupported thermo model." + interval = [] + coeffs = [model.coeffs[1:8]] + if not np.allclose(model.coeffs[1:8], model.coeffs[8:15], atol=1e-22): + interval = [model.coeffs[0]] + coeffs = [model.coeffs[8:15], model.coeffs[1:8]] - mid = model.coeffs[0] - high_range = model.coeffs[1:8] - low_range = model.coeffs[8:15] + dct["interval"] = interval + dct["coefficients"] = coeffs + models.append(dct) - midpoints.setdefault(mid, []).append((species, low_range, high_range)) - - return midpoints + return models def generate_thermo_routine( fstream, species_info, name, - expression_generator, - species_coeffs, + models, qss_flag, - needs_inv_temp=0, - needs_log_temp=False, syms=None, inline=False, ): """Write a thermodynamics routine.""" - midpoints = species_coeffs + gen = generator_attributes(name) + expression_generator = gen["function"] if not inline: cw.writer( @@ -72,163 +147,113 @@ def generate_thermo_routine( " * species, const amrex::Real T)", ) - syms_g_rt = False - syms_g_rt_qss = False - syms_h_rt = False - syms_h_rt_qss = False - if name == "gibbs" and not (syms is None): - syms_g_rt = True - if name == "gibbs_qss" and not (syms is None): - syms_g_rt_qss = True - if name == "speciesEnthalpy" and not (syms is None): - syms_h_rt = True - if name == "speciesEnthalpy_qss" and not (syms is None): - syms_h_rt_qss = True - if not inline: cw.writer(fstream, "{") - cw.writer(fstream, "const amrex::Real T2 = T*T;") cw.writer(fstream, "const amrex::Real T3 = T*T*T;") - cw.writer(fstream, "const amrex::Real T4 = T*T*T*T;") - if needs_inv_temp != 0: + if gen["T4"]: + cw.writer(fstream, "const amrex::Real T4 = T*T*T*T;") + if gen["inv_temp"]: cw.writer(fstream, "const amrex::Real invT = 1.0 / T;") - if needs_inv_temp == 2: + if gen["inv_temp2"]: cw.writer(fstream, "const amrex::Real invT2 = invT*invT;") - if needs_log_temp: + if gen["log_temp"]: cw.writer(fstream, "const amrex::Real logT = log(T);") + cw.writer(fstream) - for mid_temp, species_list in list(midpoints.items()): - lostream = io.StringIO() - for species, low_range, _ in species_list: - index = ( - species_info.ordered_idx_map[species.name] - species_info.n_species - if qss_flag - else species_info.ordered_idx_map[species.name] - ) - cw.writer(lostream, cw.comment(f"species {index}: {species.name}")) - cw.writer( - lostream, - (f"result += y[{index}] * (" if inline else f"species[{index}] ="), - ) - if syms_g_rt: - syms.g_RT_smp_tmp[mid_temp]["m"][index] = expression_generator( - lostream, low_range, syms - ) - elif syms_g_rt_qss: - syms.g_RT_qss_smp_tmp[mid_temp]["m"][index] = expression_generator( - lostream, low_range, syms - ) - elif syms_h_rt: - syms.h_RT_smp_tmp[mid_temp]["m"][index] = expression_generator( - lostream, low_range, syms - ) - elif syms_h_rt_qss: - syms.h_RT_qss_smp_tmp[mid_temp]["m"][index] = expression_generator( - lostream, low_range, syms - ) - else: - expression_generator(lostream, low_range) - if inline: - spec_idx = species_info.ordered_idx_map[species.name] - sp = species_info.nonqssa_species[spec_idx] - imw = 1.0 / sp.weight - cw.writer(lostream, f")* {imw:.16f}") - cw.writer(lostream, ";") - - histream = io.StringIO() - for species, _, high_range in species_list: - index = ( - species_info.ordered_idx_map[species.name] - species_info.n_species - if qss_flag - else species_info.ordered_idx_map[species.name] - ) + intervals = sorted([x["interval"] for x in models]) + intervals = list(intervals for intervals, _ in itertools.groupby(intervals)) + + for interval in intervals: + cw.writer(fstream) + if len(interval) == 0: cw.writer( - histream, - cw.comment(f"species {index}: {species.name}"), + fstream, + cw.comment("species with no change across T"), ) + elif len(interval) == 1: cw.writer( - histream, - (f"result += y[{index}] * (" if inline else f"species[{index}] ="), + fstream, + cw.comment(f"species with midpoint at T={interval[0]:g} kelvin"), ) - if syms_g_rt: - syms.g_RT_smp_tmp[mid_temp]["p"][index] = expression_generator( - histream, high_range, syms + for k in range(len(interval) + 1): + if len(interval) == 1: + if k == 0: + cw.writer( + fstream, + f"""if (T < {interval[0]:g}) {{""", + ) + else: + cw.writer( + fstream, + "else {", + ) + + for model in [x for x in models if x["interval"] == interval]: + species = model["species"] + + index = ( + species_info.ordered_idx_map[species.name] - species_info.n_species + if qss_flag + else species_info.ordered_idx_map[species.name] ) - elif syms_g_rt_qss: - syms.g_RT_qss_smp_tmp[mid_temp]["p"][index] = expression_generator( - histream, high_range, syms + cw.writer(fstream, cw.comment(f"species {index}: {species.name}")) + cw.writer( + fstream, + (f"result += y[{index}] * (" if inline else f"species[{index}] ="), ) - elif syms_h_rt: - syms.h_RT_smp_tmp[mid_temp]["p"][index] = expression_generator( - histream, high_range, syms + if syms: + models_smp = ( + syms.models_smp_tmp if not qss_flag else syms.models_qss_smp_tmp + ) + model_smp = [ + x for x in models_smp if x["species"].name == species.name + ][0] + model_smp[name][k] = expression_generator( + fstream, model["coefficients"][k], syms + ) + else: + expression_generator(fstream, model["coefficients"][k]) + if inline: + spec_idx = species_info.ordered_idx_map[species.name] + sp = species_info.nonqssa_species[spec_idx] + imw = 1.0 / sp.weight + cw.writer(fstream, f")* {imw:.16f}") + cw.writer(fstream, ";") + + if len(interval) == 1: + cw.writer( + fstream, + "}", ) - elif syms_h_rt_qss: - syms.h_RT_qss_smp_tmp[mid_temp]["p"][index] = expression_generator( - histream, high_range, syms - ) - else: - expression_generator(histream, high_range) - if inline: - spec_idx = species_info.ordered_idx_map[species.name] - sp = species_info.nonqssa_species[spec_idx] - imw = 1.0 / sp.weight - cw.writer(histream, f")* {imw:.16f}") - cw.writer(histream, ";") - - lostr = lostream.getvalue().rstrip("\n") - histr = histream.getvalue().rstrip("\n") - cw.writer(fstream, "") - if histr == lostr: - cw.writer( - fstream, - cw.comment("species with no change at a midpoint T"), - ) - cw.writer(fstream, lostr) - else: - cw.writer( - fstream, - cw.comment(f"species with midpoint at T={mid_temp:g} kelvin"), - ) - cw.writer( - fstream, - f"""if (T < {mid_temp:g}) {{\n{lostr}}} else {{\n{histr}}}""", - ) - lostream.close() - histream.close() if not inline: cw.writer(fstream, "}") -def cv(fstream, species_info, species_coeffs): +def cv(fstream, species_info, models): """Write cv.""" cw.writer(fstream) cw.writer(fstream, cw.comment("compute Cv/R at the given temperature")) - generate_thermo_routine(fstream, species_info, "cv_R", cv_nasa, species_coeffs, 0) + generate_thermo_routine(fstream, species_info, "cv_R", models, 0) -def cp(fstream, species_info, species_coeffs): +def cp(fstream, species_info, models): """Write cp.""" cw.writer(fstream) cw.writer(fstream, cw.comment("compute Cp/R at the given temperature")) - generate_thermo_routine(fstream, species_info, "cp_R", cp_nasa, species_coeffs, 0) + generate_thermo_routine(fstream, species_info, "cp_R", models, 0) -def gibbs(fstream, species_info, species_coeffs, qss_flag, syms=None): +def gibbs(fstream, species_info, models, qss_flag, syms=None): """Write Gibbs.""" - if qss_flag: - name = "gibbs_qss" - else: - name = "gibbs" + name = "gibbs_qss" if qss_flag else "gibbs" cw.writer(fstream) cw.writer(fstream, cw.comment("compute the g/(RT) at the given temperature")) - generate_thermo_routine( - fstream, species_info, name, gibbs_nasa, species_coeffs, qss_flag, 1, True, syms - ) + generate_thermo_routine(fstream, species_info, name, models, qss_flag, syms) -def helmholtz(fstream, species_info, species_coeffs): +def helmholtz(fstream, species_info, models): """Write Helmholtz.""" cw.writer(fstream) cw.writer(fstream, cw.comment("compute the a/(RT) at the given temperature")) @@ -236,15 +261,12 @@ def helmholtz(fstream, species_info, species_coeffs): fstream, species_info, "helmholtz", - helmholtz_nasa, - species_coeffs, + models, 0, - 1, - True, ) -def species_internal_energy(fstream, species_info, species_coeffs): +def species_internal_energy(fstream, species_info, models): """Write species internal energy.""" cw.writer(fstream) cw.writer(fstream, cw.comment("compute the e/(RT) at the given temperature")) @@ -252,19 +274,14 @@ def species_internal_energy(fstream, species_info, species_coeffs): fstream, species_info, "speciesInternalEnergy", - internal_energy, - species_coeffs, + models, 0, - 1, ) -def species_enthalpy(fstream, species_info, species_coeffs, qss_flag, syms=None): +def species_enthalpy(fstream, species_info, models, qss_flag, syms=None): """Write species enthalpy.""" - if qss_flag: - name = "speciesEnthalpy_qss" - else: - name = "speciesEnthalpy" + name = "speciesEnthalpy_qss" if qss_flag else "speciesEnthalpy" cw.writer(fstream) cw.writer( fstream, @@ -275,16 +292,13 @@ def species_enthalpy(fstream, species_info, species_coeffs, qss_flag, syms=None) fstream, species_info, name, - enthalpy_nasa, - species_coeffs, + models, qss_flag, - 1, - False, syms, ) -def species_entropy(fstream, species_info, species_coeffs): +def species_entropy(fstream, species_info, models): """Write species entropy.""" cw.writer(fstream) cw.writer(fstream, cw.comment("compute the S/R at the given temperature (Eq 21)")) @@ -292,213 +306,206 @@ def species_entropy(fstream, species_info, species_coeffs): fstream, species_info, "speciesEntropy", - entropy_nasa, - species_coeffs, + models, 0, - 0, - True, ) -def dcvpdtemp(fstream, species_info, species_coeffs): +def dcvpdtemp(fstream, species_info, models): """Write gradient of cp/cv wrt temperature.""" cw.writer(fstream) cw.writer( fstream, cw.comment("compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature"), ) - generate_thermo_routine( - fstream, species_info, "dcvpRdT", dcpdtemp_nasa, species_coeffs, 0 + generate_thermo_routine(fstream, species_info, "dcvpRdT", models, 0) + + +def param2str(param, sfx="", fmt="+15.8e"): + """Convert a parameter to a string.""" + return f"{param:{fmt}} {sfx}" if param != 0.0 else "" + + +def dcpdtemp_nasa7(fstream, parameters): + """Write NASA7 polynomial for dcpdtemp.""" + expression = ( + param2str(parameters[1]) + + param2str(parameters[2] * 2.0, "* T") + + param2str(parameters[3] * 3.0, "* T2") + + param2str(parameters[4] * 4.0, "* T3") + ) + cw.writer(fstream, expression if expression else "0.0") + + +def cv_nasa7(fstream, parameters): + """Write NASA7 polynomial for cv.""" + expression = ( + param2str(parameters[0] - 1.0) + + param2str(parameters[1], "* T") + + param2str(parameters[2], " * T2") + + param2str(parameters[3], "* T3") + + param2str(parameters[4], "* T4") ) + cw.writer(fstream, expression if expression else "0.0") -def dcpdtemp_nasa(fstream, parameters): - """Write NASA polynomial for dcpdtemp.""" - cw.writer(fstream, f"{parameters[1]:+15.8e}") - cw.writer(fstream, f"{(parameters[2] * 2.0):+15.8e} * T") - cw.writer(fstream, f"{(parameters[3] * 3.0):+15.8e} * T2") - cw.writer(fstream, f"{(parameters[4] * 4.0):+15.8e} * T3") - - -def cv_nasa(fstream, parameters): - """Write NASA polynomial for cv.""" - cw.writer(fstream, f"{(parameters[0] - 1.0):+15.8e}") - cw.writer(fstream, f"{parameters[1]:+15.8e} * T") - cw.writer(fstream, f"{parameters[2]:+15.8e} * T2") - cw.writer(fstream, f"{parameters[3]:+15.8e} * T3") - cw.writer(fstream, f"{parameters[4]:+15.8e} * T4") - - -def cp_nasa(fstream, parameters): - """Write NASA polynomial for cp.""" - cw.writer(fstream, f"{parameters[0]:+15.8e}") - cw.writer(fstream, f"{parameters[1]:+15.8e} * T") - cw.writer(fstream, f"{parameters[2]:+15.8e} * T2") - cw.writer(fstream, f"{parameters[3]:+15.8e} * T3") - cw.writer(fstream, f"{parameters[4]:+15.8e} * T4") - - -def gibbs_nasa(fstream, parameters, syms=None): - """Write NASA polynomial for Gibbs.""" - record_symbolic_operations = True - if syms is None: - record_symbolic_operations = False - - if record_symbolic_operations: - symb_smp = 0.0 - - cw.writer(fstream, f"{parameters[5]:+20.15e} * invT") - if record_symbolic_operations: - symb_smp += parameters[5] * syms.invT_smp - cw.writer(fstream, f"{(parameters[0] - parameters[6]):+20.15e}") - if record_symbolic_operations: - symb_smp += parameters[0] - parameters[6] - cw.writer(fstream, f"{(-parameters[0]):+20.15e} * logT") - if record_symbolic_operations: - symb_smp += (-parameters[0]) * syms.logT_smp - cw.writer(fstream, f"{((-parameters[1] / 2)):+20.15e} * T") - if record_symbolic_operations: - symb_smp += (-parameters[1] / 2) * syms.T_smp - cw.writer(fstream, f"{((-parameters[2] / 6)):+20.15e} * T2") - if record_symbolic_operations: - symb_smp += (-parameters[2] / 6) * syms.T2_smp - cw.writer(fstream, f"{((-parameters[3] / 12)):+20.15e} * T3") - if record_symbolic_operations: - symb_smp += (-parameters[3] / 12) * syms.T3_smp - cw.writer(fstream, f"{((-parameters[4] / 20)):+20.15e} * T4") - if record_symbolic_operations: - symb_smp += (-parameters[4] / 20) * syms.T4_smp - - if record_symbolic_operations: - return symb_smp - - -def helmholtz_nasa(fstream, parameters, syms=None): - """Write NASA polynomial for Helmholtz.""" - record_symbolic_operations = True - if syms is None: - record_symbolic_operations = False - - if record_symbolic_operations: - symb_smp = 0.0 - - cw.writer(fstream, f"{parameters[5]:+15.8e} * invT") - if record_symbolic_operations: - symb_smp += parameters[5] * syms.invT_smp - cw.writer(fstream, f"{(parameters[0] - parameters[6] - 1.0):+15.8e}") - if record_symbolic_operations: - symb_smp += parameters[0] - parameters[6] - 1.0 - cw.writer(fstream, f"{(-parameters[0]):+15.8e} * logT") - if record_symbolic_operations: - symb_smp += (-parameters[0]) * syms.logT_smp - cw.writer(fstream, f"{((-parameters[1] / 2)):+15.8e} * T") - if record_symbolic_operations: - symb_smp += (-parameters[1] / 2) * syms.T_smp - cw.writer(fstream, f"{((-parameters[2] / 6)):+15.8e} * T2") - if record_symbolic_operations: - symb_smp += (-parameters[2] / 6) * syms.T2_smp - cw.writer(fstream, f"{((-parameters[3] / 12)):+15.8e} * T3") - if record_symbolic_operations: - symb_smp += (-parameters[3] / 12) * syms.T3_smp - cw.writer(fstream, f"{((-parameters[4] / 20)):+15.8e} * T4") - if record_symbolic_operations: - symb_smp += (-parameters[4] / 20) * syms.T4_smp - - if record_symbolic_operations: - return symb_smp +def eval_cv_species(mechanism, species, temp): + """Evaluate cv.""" + model = mechanism.species(species.name).thermo + return eval_cv_species_nasa7(model, temp) + + +def eval_cv_species_nasa7(model, temp): + """Evaluate cv with NASA7 polynomial.""" + assert model.n_coeffs == 15, "Unsupported thermo model." + mid = model.coeffs[0] + high_range = model.coeffs[1:8] + low_range = model.coeffs[8:15] + + if temp < mid: + parameters = low_range + else: + parameters = high_range + + return ( + (parameters[0] - 1.0) + + parameters[1] * temp + + parameters[2] * temp * temp + + parameters[3] * temp * temp * temp + + parameters[4] * temp * temp * temp * temp + ) + + +def cp_nasa7(fstream, parameters): + """Write NASA7 polynomial for cp.""" + expression = ( + param2str(parameters[0]) + + param2str(parameters[1], "* T") + + param2str(parameters[2], "* T2") + + param2str(parameters[3], "* T3") + + param2str(parameters[4], "* T4") + ) + cw.writer(fstream, expression if expression else "0.0") + + +def gibbs_nasa7(fstream, parameters, syms=None): + """Write NASA7 polynomial for Gibbs.""" + expression = ( + param2str(parameters[5], "* invT", "+20.15e") + + param2str(parameters[0] - parameters[6], "", "+20.15e") + + param2str(-parameters[0], "* logT", "+20.15e") + + param2str((-parameters[1] / 2), "* T", "+20.15e") + + param2str((-parameters[2] / 6), "* T2", "+20.15e") + + param2str((-parameters[3] / 12), "* T3", "+20.15e") + + param2str((-parameters[4] / 20), "* T4", "+20.15e") + ) + cw.writer(fstream, expression if expression else "0.0") + + if syms: + return ( + parameters[5] * syms.invT_smp + + parameters[0] + - parameters[6] + + (-parameters[0]) * syms.logT_smp + + (-parameters[1] / 2) * syms.T_smp + + (-parameters[2] / 6) * syms.T2_smp + + (-parameters[3] / 12) * syms.T3_smp + + (-parameters[4] / 20) * syms.T4_smp + ) + + +def helmholtz_nasa7(fstream, parameters, syms=None): + """Write NASA7 polynomial for Helmholtz.""" + expression = ( + param2str(parameters[5], "* invT") + + param2str(parameters[0] - parameters[6] - 1.0, "") + + param2str(-parameters[0], "* logT") + + param2str((-parameters[1] / 2), "* T") + + param2str((-parameters[2] / 6), "* T2") + + param2str((-parameters[3] / 12), "* T3") + + param2str((-parameters[4] / 20), "* T4") + ) + cw.writer(fstream, expression if expression else "0.0") + + if syms: + return ( + parameters[5] * syms.invT_smp + + parameters[0] + - parameters[6] + - 1.0 + + (-parameters[0]) * syms.logT_smp + + (-parameters[1] / 2) * syms.T_smp + + (-parameters[2] / 6) * syms.T2_smp + + (-parameters[3] / 12) * syms.T3_smp + + (-parameters[4] / 20) * syms.T4_smp + ) def internal_energy(fstream, parameters, syms=None): - """Write NASA polynomial for internal energy.""" - record_symbolic_operations = True - if syms is None: - record_symbolic_operations = False - - if record_symbolic_operations: - symb_smp = 0.0 - - cw.writer(fstream, f"{(parameters[0] - 1.0):+15.8e}") - if record_symbolic_operations: - symb_smp += parameters[0] - 1.0 - cw.writer(fstream, f"{((parameters[1] / 2)):+15.8e} * T") - if record_symbolic_operations: - symb_smp += (parameters[1] / 2) * syms.T_smp - cw.writer(fstream, f"{((parameters[2] / 3)):+15.8e} * T2") - if record_symbolic_operations: - symb_smp += (parameters[2] / 3) * syms.T2_smp - cw.writer(fstream, f"{((parameters[3] / 4)):+15.8e} * T3") - if record_symbolic_operations: - symb_smp += (parameters[3] / 4) * syms.T3_smp - cw.writer(fstream, f"{((parameters[4] / 5)):+15.8e} * T4") - if record_symbolic_operations: - symb_smp += (parameters[4] / 5) * syms.T4_smp - cw.writer(fstream, f"{(parameters[5]):+15.8e} * invT") - if record_symbolic_operations: - symb_smp += (parameters[5]) * syms.invT_smp - - if record_symbolic_operations: - return symb_smp - - -def enthalpy_nasa(fstream, parameters, syms=None): - """Write NASA polynomial for enthalpy.""" - record_symbolic_operations = True - if syms is None: - record_symbolic_operations = False - - if record_symbolic_operations: - symb_smp = 0.0 - - cw.writer(fstream, f"{parameters[0]:+15.8e}") - if record_symbolic_operations: - symb_smp += parameters[0] - cw.writer(fstream, f"{((parameters[1] / 2)):+15.8e} * T") - if record_symbolic_operations: - symb_smp += (parameters[1] / 2) * syms.T_smp - cw.writer(fstream, f"{((parameters[2] / 3)):+15.8e} * T2") - if record_symbolic_operations: - symb_smp += (parameters[2] / 3) * syms.T2_smp - cw.writer(fstream, f"{((parameters[3] / 4)):+15.8e} * T3") - if record_symbolic_operations: - symb_smp += (parameters[3] / 4) * syms.T3_smp - cw.writer(fstream, f"{((parameters[4] / 5)):+15.8e} * T4") - if record_symbolic_operations: - symb_smp += (parameters[4] / 5) * syms.T4_smp - cw.writer(fstream, f"{(parameters[5]):+15.8e} * invT") - if record_symbolic_operations: - symb_smp += (parameters[5]) * syms.invT_smp - - if record_symbolic_operations: - return symb_smp - - -def entropy_nasa(fstream, parameters, syms=None): - """Write NASA polynomial for entropy.""" - record_symbolic_operations = True - if syms is None: - record_symbolic_operations = False - - if record_symbolic_operations: - symb_smp = 0.0 - - cw.writer(fstream, f"{parameters[0]:+15.8e} * logT") - if record_symbolic_operations: - symb_smp += (parameters[0]) * syms.logT_smp - cw.writer(fstream, f"{(parameters[1]):+15.8e} * T") - if record_symbolic_operations: - symb_smp += (parameters[1]) * syms.T_smp - cw.writer(fstream, f"{((parameters[2] / 2)):+15.8e} * T2") - if record_symbolic_operations: - symb_smp += (parameters[2] / 2) * syms.T2_smp - cw.writer(fstream, f"{((parameters[3] / 3)):+15.8e} * T3") - if record_symbolic_operations: - symb_smp += (parameters[3] / 3) * syms.T3_smp - cw.writer(fstream, f"{((parameters[4] / 4)):+15.8e} * T4") - if record_symbolic_operations: - symb_smp += (parameters[4] / 4) * syms.T4_smp - cw.writer(fstream, f"{(parameters[6]):+15.8e}") - if record_symbolic_operations: - symb_smp += parameters[6] - - if record_symbolic_operations: - return symb_smp + """Write NASA7 polynomial for internal energy.""" + expression = ( + param2str(parameters[0] - 1.0, "") + + param2str(parameters[1] / 2, "* T") + + param2str(parameters[2] / 3, "* T2") + + param2str(parameters[3] / 4, "* T3") + + param2str(parameters[4] / 5, "* T4") + + param2str(parameters[5], "* invT") + ) + cw.writer(fstream, expression if expression else "0.0") + + if syms: + return ( + parameters[0] + - 1.0 + + (parameters[1] / 2) * syms.T_smp + + (parameters[2] / 3) * syms.T2_smp + + (parameters[3] / 4) * syms.T3_smp + + (parameters[4] / 5) * syms.T4_smp + + (parameters[5]) * syms.invT_smp + ) + + +def enthalpy_nasa7(fstream, parameters, syms=None): + """Write NASA7 polynomial for enthalpy.""" + expression = ( + param2str(parameters[0], "") + + param2str(parameters[1] / 2, "* T") + + param2str(parameters[2] / 3, "* T2") + + param2str(parameters[3] / 4, "* T3") + + param2str(parameters[4] / 5, "* T4") + + param2str(parameters[5], "* invT") + ) + cw.writer(fstream, expression if expression else "0.0") + + if syms: + return ( + parameters[0] + + (parameters[1] / 2) * syms.T_smp + + (parameters[2] / 3) * syms.T2_smp + + (parameters[3] / 4) * syms.T3_smp + + (parameters[4] / 5) * syms.T4_smp + + (parameters[5]) * syms.invT_smp + ) + + +def entropy_nasa7(fstream, parameters, syms=None): + """Write NASA7 polynomial for entropy.""" + expression = ( + param2str(parameters[0], "* logT") + + param2str(parameters[1], "* T") + + param2str(parameters[2] / 2, "* T2") + + param2str(parameters[3] / 3, "* T3") + + param2str(parameters[4] / 4, "* T4") + + param2str(parameters[6]) + ) + cw.writer(fstream, expression if expression else "0.0") + + if syms: + return ( + (parameters[0]) * syms.logT_smp + + (parameters[1]) * syms.T_smp + + (parameters[2] / 2) * syms.T2_smp + + (parameters[3] / 3) * syms.T3_smp + + (parameters[4] / 4) * syms.T4_smp + + parameters[6] + ) diff --git a/Support/ceptr/ceptr/transport.py b/Support/ceptr/ceptr/transport.py index 2231643e0..65762911d 100644 --- a/Support/ceptr/ceptr/transport.py +++ b/Support/ceptr/ceptr/transport.py @@ -5,6 +5,7 @@ import numpy as np import ceptr.constants as cc +import ceptr.thermo as cth import ceptr.writer as cw @@ -400,7 +401,7 @@ def viscosity(fstream, mechanism, species_info, species_transport, ntfit): ) # eq. (19) cv_vib_r = ( - get_cv_dr_species(mechanism, t, spec) - m_cvib[spec.idx] + cth.eval_cv_species(mechanism, spec, t) - m_cvib[spec.idx] ) * isatm[spec.idx] rho_atm = 10.0 * spec.weight / (ru * t) f_vib = rho_atm * diffcoef / visc @@ -1577,29 +1578,6 @@ def qinterp(x0, x, y): return val -def get_cv_dr_species(mechanism, t, species): - """Get the parameters of a thermo model.""" - model = mechanism.species(species.name).thermo - assert model.n_coeffs == 15, "Unsupported thermo model." - - mid = model.coeffs[0] - high_range = model.coeffs[1:8] - low_range = model.coeffs[8:15] - - if t < mid: - parameters = low_range - else: - parameters = high_range - - return ( - (parameters[0] - 1.0) - + parameters[1] * t - + parameters[2] * t * t - + parameters[3] * t * t * t - + parameters[4] * t * t * t * t - ) - - def f_corr(t, eps_k): """Compute f_corr value.""" thtwo = 3.0 / 2.0