diff --git a/Exec/Production/CounterFlow/CMakeLists.txt b/Exec/Production/CounterFlow/CMakeLists.txt index d5a676de5..6da364ec1 100644 --- a/Exec/Production/CounterFlow/CMakeLists.txt +++ b/Exec/Production/CounterFlow/CMakeLists.txt @@ -1,6 +1,6 @@ target_include_directories(pelelmex PUBLIC $) -set(PELE_CHEMISTRY_MODEL drm19 PARENT_SCOPE) +set(PELE_CHEMISTRY_MODEL dodecane_lu PARENT_SCOPE) set(PELE_EOS_MODEL Fuego PARENT_SCOPE) set(PELE_TRANSPORT_MODEL Simple PARENT_SCOPE) set(PELE_DIM "2" PARENT_SCOPE) diff --git a/Exec/Production/CounterFlow/GNUmakefile b/Exec/Production/CounterFlow/GNUmakefile index 25af38941..3eca00a7e 100644 --- a/Exec/Production/CounterFlow/GNUmakefile +++ b/Exec/Production/CounterFlow/GNUmakefile @@ -29,9 +29,9 @@ THREAD_SANITIZER = FALSE USE_EFIELD = FALSE # PelePhysics -Chemistry_Model = drm19 +Chemistry_Model = dodecane_lu Eos_Model = Fuego Transport_Model = Simple PELE_HOME ?= ../../.. -include $(PELE_HOME)/Exec/Make.PeleLMeX +include $(PELE_HOME)/Exec/Make.PeleLMeX \ No newline at end of file diff --git a/Exec/Production/CounterFlow/PeleLMeX_PatchFlowVariables.cpp b/Exec/Production/CounterFlow/PeleLMeX_PatchFlowVariables.cpp new file mode 100644 index 000000000..374c7ea3b --- /dev/null +++ b/Exec/Production/CounterFlow/PeleLMeX_PatchFlowVariables.cpp @@ -0,0 +1,68 @@ + +#include "PeleLMeX.H" +using namespace amrex; + +void +patchFlowVariables( + const amrex::Geometry& geom, ProbParm const& lprobparm, amrex::MultiFab& a_mf) +{ + + amrex::Print() << "\nPatching flow variables.."; + + const amrex::Real* prob_lo = geom.ProbLo(); + const amrex::Real* prob_hi = geom.ProbHi(); + const amrex::Real* dx = geom.CellSize(); + + for (amrex::MFIter mfi(a_mf, amrex::TilingIfNotGPU()); mfi.isValid(); ++mfi) { + const amrex::Box& bx = mfi.tilebox(); + + auto const& rho_arr = a_mf.array(mfi, DENSITY); + auto const& rhoY_arr = a_mf.array(mfi, FIRSTSPEC); + auto const& rhoH_arr = a_mf.array(mfi, RHOH); + auto const& temp_arr = a_mf.array(mfi, TEMP); + Real massfrac[NUM_SPECIES] = {0.0}; + + amrex::ParallelFor(bx, [=] AMREX_GPU_DEVICE(int i, int j, int k) noexcept { + + auto eos = pele::physics::PhysicsType::eos(); + amrex::Real massfrac[NUM_SPECIES] = {0.0}; + amrex::Real sumYs = 0.0; + + for (int n = 0; n < NUM_SPECIES; n++) { + massfrac[n] = rhoY_arr(i, j, k, n); +#ifdef N2_ID + if (n != N2_ID) { + sumYs += massfrac[n]; + } +#endif + } +#ifdef N2_ID + massfrac[N2_ID] = 1.0 - sumYs; +#endif + + AMREX_D_TERM(const amrex::Real x = prob_lo[0] + (i+0.5)*dx[0];, + const amrex::Real y = prob_lo[1] + (j+0.5)*dx[1];, + const amrex::Real z = prob_lo[2] + (k+0.5)*dx[2];); + + AMREX_D_TERM(const amrex::Real Lx = prob_hi[0] - prob_lo[0];, + const amrex::Real Ly = prob_hi[1] - prob_lo[1];, + const amrex::Real Lz = prob_hi[2] - prob_lo[2]); + + AMREX_D_TERM(const amrex::Real xc = prob_lo[0] + Lx/2.0;, + const amrex::Real yc = prob_lo[1] + Ly/2.0;, + const amrex::Real zc = prob_lo[2] + Lz/2.0); + + amrex::Real radiusSq = AMREX_D_TERM( (x-xc) * (x-xc), + + (y-yc) * (y-yc), + + (z-zc) * (z-zc)); + + amrex::Real radius = std::sqrt(radiusSq); + amrex::Real mixingWidth = 0.1*lprobparm.ignitSphereRad; + amrex::Real mixingFunction = 0.5 * ( 1.0 + std::tanh((lprobparm.ignitSphereRad - radius)/mixingWidth)); + temp_arr(i, j, k) = mixingFunction * lprobparm.ignitT + (1.0 - mixingFunction) * lprobparm.T_inert; + + }); + } + + amrex::Print() << "Done\n"; +} diff --git a/Exec/Production/CounterFlow/input.2d-regt b/Exec/Production/CounterFlow/input.2d-regt index ab3ac4936..b986b63ef 100644 --- a/Exec/Production/CounterFlow/input.2d-regt +++ b/Exec/Production/CounterFlow/input.2d-regt @@ -1,8 +1,8 @@ #----------------------DOMAIN DEFINITION------------------------ geometry.is_periodic = 0 0 # For each dir, 0: non-perio, 1: periodic -geometry.coord_sys = 0 # 0 => cart, 1 => RZ -geometry.prob_lo = -0.01 -0.01 0.0 # x_lo y_lo (z_lo) -geometry.prob_hi = 0.01 0.01 0.016 # x_hi y_hi (z_hi) +geometry.coord_sys = 0 # 0 => cart, 1 => RZ +geometry.prob_lo = -0.0075 -0.0075 0.0 # x_lo y_lo (z_lo) +geometry.prob_hi = 0.0075 0.0075 0.0 # x_hi y_hi (z_hi) # >>>>>>>>>>>>> BC FLAGS <<<<<<<<<<<<<<<< # Interior, Inflow, Outflow, Symmetry, @@ -11,51 +11,72 @@ peleLM.lo_bc = Inflow Outflow peleLM.hi_bc = Inflow Outflow -#-------------------------AMR CONTROL---------------------------- -amr.n_cell = 64 64 32 # Level 0 number of cells in each direction +#-------------------------AMR CONTROL---------------------------- +amr.n_cell = 64 64 32 # Level 0 number of cells in each direction amr.v = 1 # AMR verbose -amr.max_level = 0 # maximum level number allowed +amr.max_level = 2 # maximum level number allowed amr.ref_ratio = 2 2 2 2 # refinement ratio amr.regrid_int = 5 # how often to regrid amr.n_error_buf = 2 2 2 2 # number of buffer cells in error est amr.grid_eff = 0.7 # what constitutes an efficient grid -amr.blocking_factor = 16 # block factor in grid generation (min box size) +amr.blocking_factor = 4 amr.max_grid_size = 64 # max box size - #--------------------------- Problem ------------------------------- -prob.P_mean = 101325.0 -prob.T_ox = 298.0 -prob.T_fuel = 298.0 -prob.massflow = 1.0 -prob.jet_radius = 0.005 -prob.inert_radius = 0.0075 -prob.inert_velocity = 0.2 -prob.pertmag = 0.000 -prob.pmf_datafile = "drm_CH4Air_stoich.dat" +#prob.P_mean = 101325.0 +prob.P_mean = 792897.5 #7.82529*one_atm + +prob.T_ox = 450.0 +prob.T_fuel = 450.0 +prob.T_inert = 450.0 +prob.Y_O2_ox = 0.233 +prob.Y_N2_ox = 0.767 +prob.Y_N2_fuel = 0.0 +prob.Y_fuel = 1.0 + +prob.massflow_ox = 0.9171 +prob.massflow_fuel = 2.228 +prob.jet_radius = 0.0025 +prob.inert_velocity_ox = 0.1500 +prob.inert_velocity_fuel = 0.0617 + prob.do_ignition = 1 -prob.ignition_SphT = 2200.0 +prob.ignition_SphT = 1000.0 +prob.ignition_SphRad = 0.0015 #-------------------------PeleLM CONTROL---------------------------- -peleLM.v = 1 -peleLM.incompressible = 0 -peleLM.rho = 1.17 -peleLM.mu = 0.0 -peleLM.use_wbar = 1 -peleLM.sdc_iterMax = 2 -peleLM.floor_species = 1 -peleLM.deltaT_verbose = 0 - -#amr.restart = chk01500 -#amr.regrid_on_restart = 1 -amr.check_int = 100 -amr.plot_int = 20 -amr.max_step = 100 +peleLM.v = 3 # [OPT, DEF=0] Verbose +peleLM.incompressible = 0 # [OPT, DEF=0] Enable to run fully incompressible, scalar advance is bypassed +peleLM.rho = 1.17 # [OPT, DEF=-1] If incompressible, density value [MKS] +peleLM.mu = 0.0 # [OPT, DEF=-1] If incompressible, kinematic visc. value [MKS] +peleLM.use_wbar = 1 # Include Wbar term in species diffusion fluxes +peleLM.sdc_iterMax = 2 # Number of SDC iterations +peleLM.floor_species = 1 # [OPT, DEF=0] Crudely enforce mass fraction positivity +peleLM.deltaT_verbose = 0 # [OPT, DEF=0] Verbose of the deltaT iterative solve algorithm + +#amr.restart = chk2000 +amr.initDataPlt = plt02656_coolflow +peleLM.initDataPlt_patch_flow_variables = true +amr.regrid_on_restart = 1 + +amr.check_int = 2000 +#amr.plot_int = 200 + +amr.plot_per = 0.005 #Plot every t=5ms +amr.plot_per_exact = 1 # [OPT, DEF=0] Flag to enforce exactly plt_per by shortening dt + +#amr.max_step = 1000 amr.dt_shrink = 0.01 -amr.stop_time = 1.1 -#amr.stop_time = 1.00 -amr.cfl = 0.25 -amr.derive_plot_vars = avg_pressure mag_vort mass_fractions +amr.init_dt = 1.0e-6 +amr.stop_time = 0.150 +amr.cfl = 0.1 +amr.derive_plot_vars = avg_pressure mag_vort mass_fractions mixture_fraction + +peleLM.fuel_name = NC12H26 +peleLM.mixtureFraction.format = Cantera +peleLM.mixtureFraction.type = mass +peleLM.mixtureFraction.oxidTank = O2:0.233 N2:0.767 +peleLM.mixtureFraction.fuelTank = NC12H26:1.0 peleLM.chem_integrator = "ReactorCvode" peleLM.use_typ_vals_chem = 1 # Use species/temp typical values in CVODE @@ -64,39 +85,21 @@ ode.atol = 1.0e-5 # Absolute tolerance factor applied on typ cvode.solve_type = denseAJ_direct # CVODE Linear solve type (for Newton direction) cvode.max_order = 4 # CVODE max BDF order. -godunov.use_ppm = 0 -godunov.use_forceInTrans = 0 - nodal_proj.verbose = 0 mac_proj.verbose = 0 -#diffusion.verbose = 2 +diffusion.verbose = 0 +mac_proj.rtol = 1.0e-10 +nodal_proj.rtol = 1.0e-10 peleLM.do_temporals = 1 peleLM.do_mass_balance = 1 #--------------------REFINEMENT CONTROL------------------------ -amr.refinement_indicators = temp -amr.temp.max_level = 2 -amr.temp.value_greater = 1500 -amr.temp.field_name = temp - -#amr.refinement_indicators = magVort -#amr.magVort.max_level = 1 -#amr.magVort.value_greater = 500.0 -#amr.magVort.field_name = mag_vort - -#amr.refinement_indicators = yH_Crse yH_Fine CH2O -#amr.yH_Crse.max_level = 1 -#amr.yH_Crse.value_greater = 1.50e-4 -#amr.yH_Crse.field_name = Y(H) -# -#amr.yH_Fine.max_level = 3 -#amr.yH_Fine.value_greater = 2.00e-4 -#amr.yH_Fine.field_name = Y(H) -# -#amr.CH2O.max_level = 4 -#amr.CH2O.value_greater = 1.00e-3 -#amr.CH2O.field_name = Y(CH2O) +amr.refinement_indicators = gradT + +amr.gradT.max_level = 2 +amr.gradT.adjacent_difference_greater = 100 +amr.gradT.field_name = temp #amrex.fpe_trap_invalid = 1 #amrex.fpe_trap_zero = 1 diff --git a/Exec/Production/CounterFlow/input_coolflow.2d-regt b/Exec/Production/CounterFlow/input_coolflow.2d-regt new file mode 100644 index 000000000..010719e23 --- /dev/null +++ b/Exec/Production/CounterFlow/input_coolflow.2d-regt @@ -0,0 +1,105 @@ +#----------------------DOMAIN DEFINITION------------------------ +geometry.is_periodic = 0 0 # For each dir, 0: non-perio, 1: periodic +geometry.coord_sys = 0 # 0 => cart, 1 => RZ +geometry.prob_lo = -0.0075 -0.0075 0.0 # x_lo y_lo (z_lo) +geometry.prob_hi = 0.0075 0.0075 0.0 # x_hi y_hi (z_hi) + +# >>>>>>>>>>>>> BC FLAGS <<<<<<<<<<<<<<<< +# Interior, Inflow, Outflow, Symmetry, +# SlipWallAdiab, NoSlipWallAdiab, SlipWallIsotherm, NoSlipWallIsotherm +peleLM.lo_bc = Inflow Outflow +peleLM.hi_bc = Inflow Outflow + + +#-------------------------AMR CONTROL---------------------------- +amr.n_cell = 64 64 32 # Level 0 number of cells in each direction +amr.v = 1 # AMR verbose +amr.max_level = 0 # maximum level number allowed +amr.ref_ratio = 2 2 2 2 # refinement ratio +amr.regrid_int = 5 # how often to regrid +amr.n_error_buf = 2 2 2 2 # number of buffer cells in error est +amr.grid_eff = 0.7 # what constitutes an efficient grid +amr.blocking_factor = 4 +amr.max_grid_size = 64 # max box size + +#--------------------------- Problem ------------------------------- +#prob.P_mean = 101325.0 +prob.P_mean = 792897.5 #7.82529*one_atm + +prob.T_ox = 450.0 +prob.T_fuel = 450.0 +prob.T_inert = 450.0 +prob.Y_O2_ox = 0.233 +prob.Y_N2_ox = 0.767 +prob.Y_N2_fuel = 0.0 +prob.Y_fuel = 1.0 + +prob.massflow_ox = 0.9171 +prob.massflow_fuel = 2.228 +prob.jet_radius = 0.0025 +prob.inert_velocity_ox = 0.1500 +prob.inert_velocity_fuel = 0.0617 + +prob.do_ignition = 0 +prob.ignition_SphT = 1000.0 +prob.ignition_SphRad = 0.0015 + +#-------------------------PeleLM CONTROL---------------------------- +peleLM.v = 3 # [OPT, DEF=0] Verbose +peleLM.incompressible = 0 # [OPT, DEF=0] Enable to run fully incompressible, scalar advance is bypassed +peleLM.rho = 1.17 # [OPT, DEF=-1] If incompressible, density value [MKS] +peleLM.mu = 0.0 # [OPT, DEF=-1] If incompressible, kinematic visc. value [MKS] +peleLM.use_wbar = 1 # Include Wbar term in species diffusion fluxes +peleLM.sdc_iterMax = 2 # Number of SDC iterations +peleLM.floor_species = 1 # [OPT, DEF=0] Crudely enforce mass fraction positivity +peleLM.deltaT_verbose = 0 # [OPT, DEF=0] Verbose of the deltaT iterative solve algorithm + +amr.check_int = 2000 +#amr.plot_int = 200 + +amr.plot_per = 0.050 #Plot every t=50ms +amr.plot_per_exact = 1 # [OPT, DEF=0] Flag to enforce exactly plt_per by shortening dt + +#amr.max_step = 1000 +amr.dt_shrink = 0.01 +amr.init_dt = 1.0e-6 +amr.stop_time = 0.500 +amr.cfl = 0.1 +amr.derive_plot_vars = avg_pressure mag_vort mass_fractions mixture_fraction + +peleLM.fuel_name = NC12H26 +peleLM.mixtureFraction.format = Cantera +peleLM.mixtureFraction.type = mass +peleLM.mixtureFraction.oxidTank = O2:0.233 N2:0.767 +peleLM.mixtureFraction.fuelTank = NC12H26:1.0 + +peleLM.chem_integrator = "ReactorCvode" +peleLM.use_typ_vals_chem = 1 # Use species/temp typical values in CVODE +ode.rtol = 1.0e-6 # Relative tolerance of the chemical solve +ode.atol = 1.0e-5 # Absolute tolerance factor applied on typical values +cvode.solve_type = denseAJ_direct # CVODE Linear solve type (for Newton direction) +cvode.max_order = 4 # CVODE max BDF order. + +nodal_proj.verbose = 0 +mac_proj.verbose = 0 +diffusion.verbose = 0 +mac_proj.rtol = 1.0e-10 +nodal_proj.rtol = 1.0e-10 + +#nodal_proj.rtol = 5e-10 +#mac_proj.rtol = 5e-10 +#diffusion.rtol = 5e-10 + +peleLM.do_temporals = 1 +peleLM.do_mass_balance = 1 + +#--------------------REFINEMENT CONTROL------------------------ +amr.refinement_indicators = gradT + +amr.gradT.max_level = 0 +amr.gradT.adjacent_difference_greater = 100 +amr.gradT.field_name = temp + +#amrex.fpe_trap_invalid = 1 +#amrex.fpe_trap_zero = 1 +#amrex.fpe_trap_overflow = 1 diff --git a/Exec/Production/CounterFlow/pelelmex_prob.H b/Exec/Production/CounterFlow/pelelmex_prob.H index 75e79e935..ba84b8f22 100644 --- a/Exec/Production/CounterFlow/pelelmex_prob.H +++ b/Exec/Production/CounterFlow/pelelmex_prob.H @@ -12,78 +12,92 @@ AMREX_GPU_DEVICE AMREX_FORCE_INLINE -void -pelelmex_initdata( - int i, - int j, - int k, - int is_incompressible, - amrex::Array4 const& state, - amrex::Array4 const& aux, - amrex::GeometryData const& geomdata, - ProbParm const& prob_parm, - pele::physics::PMF::PmfData::DataContainer const* pmf_data) +void pelelmex_initdata(int i, int j, int k, + int is_incompressible, + amrex::Array4 const& state, + amrex::Array4 const& aux, + amrex::GeometryData const& geomdata, + ProbParm const& prob_parm, + pele::physics::PMF::PmfData::DataContainer const * pmf_data) { - const amrex::Real* prob_lo = geomdata.ProbLo(); - const amrex::Real* prob_hi = geomdata.ProbHi(); - const amrex::Real* dx = geomdata.CellSize(); - - AMREX_D_TERM(const amrex::Real x = prob_lo[0] + (i + 0.5) * dx[0]; - , const amrex::Real y = prob_lo[1] + (j + 0.5) * dx[1]; - , const amrex::Real z = prob_lo[2] + (k + 0.5) * dx[2];); - - AMREX_D_TERM(const amrex::Real Lx = prob_hi[0] - prob_lo[0]; - , const amrex::Real Ly = prob_hi[1] - prob_lo[1]; - , const amrex::Real Lz = prob_hi[2] - prob_lo[2]); - - AMREX_D_TERM(const amrex::Real xc = prob_lo[0] + Lx / 2.0; - , const amrex::Real yc = prob_lo[1] + Ly / 2.0; - , const amrex::Real zc = prob_lo[2] + Lz / 2.0); - - constexpr amrex::Real Pi = 3.14159265358979323846264338327950288; - - auto eos = pele::physics::PhysicsType::eos(); - amrex::Real massfrac[NUM_SPECIES] = {0.0}; - - massfrac[N2_ID] = 0.767; - massfrac[O2_ID] = 0.233; - - state(i, j, k, TEMP) = 298.0; - - if (prob_parm.do_ignit) { - amrex::Real radiusSq = AMREX_D_TERM( - (x - xc) * (x - xc), +(y - yc) * (y - yc), +(z - zc) * (z - zc)); - amrex::Real radius = std::sqrt(radiusSq); - amrex::Real mixingWidth = 0.1 * prob_parm.ignitSphereRad; - amrex::Real mixingFunction = - 0.5 * - (1.0 + std::tanh((prob_parm.ignitSphereRad - radius) / mixingWidth)); - state(i, j, k, TEMP) = - mixingFunction * prob_parm.ignitT + (1.0 - mixingFunction) * 298.0; - massfrac[CH4_ID] = 0.02; - massfrac[O2_ID] = 0.233 * (1.0 - massfrac[CH4_ID]); - massfrac[N2_ID] = 1.0 - massfrac[CH4_ID] - massfrac[O2_ID]; - } - - AMREX_D_TERM(state(i, j, k, VELX) = 0.0;, state(i, j, k, VELY) = 0.1; - , state(i, j, k, VELZ) = 0.0); - - amrex::Real P_cgs = prob_parm.P_mean * 10.0; - - // Density - amrex::Real rho_cgs = 0.0; - eos.PYT2R(P_cgs, massfrac, state(i, j, k, TEMP), rho_cgs); - state(i, j, k, DENSITY) = rho_cgs * 1.0e3; - - // Enthalpy - amrex::Real h_cgs = 0.0; - eos.TY2H(state(i, j, k, TEMP), massfrac, h_cgs); - state(i, j, k, RHOH) = h_cgs * 1.0e-4 * state(i, j, k, DENSITY); - - // Species mass - for (int n = 0; n < NUM_SPECIES; n++) { - state(i, j, k, FIRSTSPEC + n) = massfrac[n] * state(i, j, k, DENSITY); - } + const amrex::Real* prob_lo = geomdata.ProbLo(); + const amrex::Real* prob_hi = geomdata.ProbHi(); + const amrex::Real* dx = geomdata.CellSize(); + + AMREX_D_TERM(const amrex::Real x = prob_lo[0] + (i+0.5)*dx[0];, + const amrex::Real y = prob_lo[1] + (j+0.5)*dx[1];, + const amrex::Real z = prob_lo[2] + (k+0.5)*dx[2];); + + AMREX_D_TERM(const amrex::Real Lx = prob_hi[0] - prob_lo[0];, + const amrex::Real Ly = prob_hi[1] - prob_lo[1];, + const amrex::Real Lz = prob_hi[2] - prob_lo[2]); + + AMREX_D_TERM(const amrex::Real xc = prob_lo[0] + Lx/2.0;, + const amrex::Real yc = prob_lo[1] + Ly/2.0;, + const amrex::Real zc = prob_lo[2] + Lz/2.0); + + constexpr amrex::Real Pi = 3.14159265358979323846264338327950288; + + auto eos = pele::physics::PhysicsType::eos(); + amrex::Real massfrac[NUM_SPECIES] = {0.0}; + amrex::Real massfrac_cold[NUM_SPECIES] = {0.0}; + amrex::Real massfrac_hot[NUM_SPECIES] = {0.0}; + + massfrac_cold[NC12H26_ID] = 0.05; + massfrac_cold[H2O_ID] = 0.0; + massfrac_cold[CO2_ID] = 0.0; + massfrac_cold[O2_ID] = 0.233 * (1.0 - massfrac_cold[NC12H26_ID]);; + massfrac_cold[N2_ID] = 1.0 - massfrac_cold[NC12H26_ID] - massfrac_cold[O2_ID]; + + state(i,j,k,TEMP) = prob_parm.T_inert; + + if (prob_parm.do_ignit) { + amrex::Real radiusSq = AMREX_D_TERM( (x-xc) * (x-xc), + + (y-yc) * (y-yc), + + (z-zc) * (z-zc)); + amrex::Real radius = std::sqrt(radiusSq); + amrex::Real mixingWidth = 0.1*prob_parm.ignitSphereRad; + amrex::Real mixingFunction = 0.5 * ( 1.0 + std::tanh((prob_parm.ignitSphereRad - radius)/mixingWidth)); + state(i,j,k,TEMP) = mixingFunction * prob_parm.ignitT + (1.0 - mixingFunction) * prob_parm.T_inert; + massfrac_hot[NC12H26_ID] = 0.00; + massfrac_hot[H2O_ID] = prob_parm.Y_H2O_ign; + massfrac_hot[CO2_ID] = prob_parm.Y_CO2_ign; + massfrac_hot[O2_ID] = 0.233 * (1.0 - massfrac_hot[H2O_ID] - massfrac_hot[CO2_ID]); + massfrac_hot[N2_ID] = 1.0 - massfrac_hot[H2O_ID] - massfrac_hot[CO2_ID] - massfrac_hot[O2_ID]; + + massfrac[NC12H26_ID] = mixingFunction * massfrac_hot[NC12H26_ID] + (1.0-mixingFunction) * massfrac_cold[NC12H26_ID]; + massfrac[H2O_ID] = mixingFunction * massfrac_hot[H2O_ID] + (1.0-mixingFunction) * massfrac_cold[H2O_ID]; + massfrac[CO2_ID] = mixingFunction * massfrac_hot[CO2_ID] + (1.0-mixingFunction) * massfrac_cold[CO2_ID]; + massfrac[O2_ID] = mixingFunction * massfrac_hot[O2_ID] + (1.0-mixingFunction) * massfrac_cold[O2_ID]; + massfrac[N2_ID] = mixingFunction * massfrac_hot[N2_ID] + (1.0-mixingFunction) * massfrac_cold[N2_ID]; + } else { + massfrac[NC12H26_ID] = massfrac_cold[NC12H26_ID]; + massfrac[H2O_ID] = massfrac_cold[H2O_ID]; + massfrac[CO2_ID] = massfrac_cold[CO2_ID]; + massfrac[O2_ID] = massfrac_cold[O2_ID]; + massfrac[N2_ID] = massfrac_cold[N2_ID]; + } + + AMREX_D_TERM(state(i,j,k,VELX) = 0.0;, + state(i,j,k,VELY) = 0.0;, + state(i,j,k,VELZ) = 0.0); + + amrex::Real P_cgs = prob_parm.P_mean * 10.0; + + // Density + amrex::Real rho_cgs = 0.0; + eos.PYT2R(P_cgs, massfrac, state(i,j,k,TEMP), rho_cgs); + state(i,j,k,DENSITY) = rho_cgs * 1.0e3; + + // Enthalpy + amrex::Real h_cgs = 0.0; + eos.TY2H(state(i,j,k,TEMP), massfrac, h_cgs); + state(i,j,k,RHOH) = h_cgs * 1.0e-4 * state(i,j,k,DENSITY); + + // Species mass + for (int n = 0; n < NUM_SPECIES; n++) { + state(i,j,k,FIRSTSPEC+n) = massfrac[n] * state(i,j,k,DENSITY); + } } AMREX_GPU_DEVICE @@ -98,124 +112,117 @@ bcnormal( const amrex::Real time, amrex::GeometryData const& geomdata, ProbParm const& prob_parm, - pele::physics::PMF::PmfData::DataContainer const* /*pmf_data*/) + pele::physics::PMF::PmfData::DataContainer const * /*pmf_data*/) { - const amrex::Real* prob_lo = geomdata.ProbLo(); - const amrex::Real* prob_hi = geomdata.ProbHi(); - - AMREX_D_TERM(const amrex::Real Lx = prob_hi[0] - prob_lo[0]; - , const amrex::Real Ly = prob_hi[1] - prob_lo[1]; - , const amrex::Real Lz = prob_hi[2] - prob_lo[2]); - - amrex::Real splitx = prob_lo[0] + 0.5 * Lx; - amrex::Real splity = prob_lo[1] + 0.5 * Ly; - - amrex::Real massfrac_ox[NUM_SPECIES] = {0.0}; - amrex::Real massfrac_fuel[NUM_SPECIES] = {0.0}; - amrex::Real massfrac_inert[NUM_SPECIES] = {0.0}; - amrex::Real massfrac_mix[NUM_SPECIES] = {0.0}; - - massfrac_ox[N2_ID] = 0.767; - massfrac_ox[O2_ID] = 0.233; - massfrac_fuel[CH4_ID] = 1.0; - massfrac_inert[N2_ID] = 1.0; - - auto eos = pele::physics::PhysicsType::eos(); - - for (int n = 0; n < NVAR; n++) { - s_ext[n] = 0.0; - } - - // Get zone - int zone = -1; - if (x[0] < splitx) { - zone = 1; // Oxidizer side jet - } else { - zone = 2; // Fuel side jet - } - amrex::Real radius = std::abs(x[1] - splity); - amrex::Real mixingWidth = 0.1 * prob_parm.jetRadius; - amrex::Real mixingFunction = - 0.5 * (1.0 + std::tanh((prob_parm.jetRadius - radius) / mixingWidth)); - - amrex::Real P_cgs = prob_parm.P_mean * 10.0; - amrex::Real rho_cgs, RhoH_temp; - amrex::Real rhoOx = -1.0; - { - eos.PYT2R(P_cgs, massfrac_ox, prob_parm.T_ox, rhoOx); - rhoOx *= 1.0e3; - } - amrex::Real rhoFuel = -1.0; - { - eos.PYT2R(P_cgs, massfrac_fuel, prob_parm.T_fuel, rhoFuel); - rhoFuel *= 1.0e3; - } - if (zone == 1) { - s_ext[TEMP] = - prob_parm.T_ox * mixingFunction + 298.0 * (1.0 - mixingFunction); - for (int n = 0; n < NUM_SPECIES; n++) { - massfrac_mix[n] = massfrac_ox[n] * mixingFunction + - massfrac_inert[n] * (1.0 - mixingFunction); - } - eos.PYT2R(P_cgs, massfrac_mix, s_ext[TEMP], rho_cgs); - s_ext[DENSITY] = rho_cgs * 1.0e3; - - eos.TY2H(s_ext[TEMP], massfrac_mix, RhoH_temp); - s_ext[RHOH] = RhoH_temp * 1.0e-4 * s_ext[DENSITY]; - - for (int n = 0; n < NUM_SPECIES; n++) { - s_ext[FIRSTSPEC + n] = massfrac_mix[n] * s_ext[DENSITY]; - } - } else if (zone == 2) { - s_ext[TEMP] = - prob_parm.T_fuel * mixingFunction + 298.0 * (1.0 - mixingFunction); - for (int n = 0; n < NUM_SPECIES; n++) { - massfrac_mix[n] = massfrac_fuel[n] * mixingFunction + - massfrac_inert[n] * (1.0 - mixingFunction); - } - eos.PYT2R(P_cgs, massfrac_mix, s_ext[TEMP], rho_cgs); - s_ext[DENSITY] = rho_cgs * 1.0e3; - - eos.TY2H(s_ext[TEMP], massfrac_mix, RhoH_temp); - s_ext[RHOH] = RhoH_temp * 1.0e-4 * s_ext[DENSITY]; - - for (int n = 0; n < NUM_SPECIES; n++) { - s_ext[FIRSTSPEC + n] = massfrac_mix[n] * s_ext[DENSITY]; - } - } - - s_ext[VELY] = 0.0; - if (zone == 1) { - amrex::Real vel = - (prob_parm.mdot / rhoOx) * mixingFunction + - prob_parm.inertVel /* (1.0 + (radius/0.025))*/ * (1.0 - mixingFunction); - s_ext[VELX] = vel; - } else if (zone == 2) { - amrex::Real vel = - (prob_parm.mdot / rhoFuel) * mixingFunction + - prob_parm.inertVel /* (1.0 + (radius/0.025))*/ * (1.0 - mixingFunction); - s_ext[VELX] = -vel; - } + const amrex::Real* prob_lo = geomdata.ProbLo(); + const amrex::Real* prob_hi = geomdata.ProbHi(); + + AMREX_D_TERM(const amrex::Real Lx = prob_hi[0] - prob_lo[0];, + const amrex::Real Ly = prob_hi[1] - prob_lo[1];, + const amrex::Real Lz = prob_hi[2] - prob_lo[2]); + + amrex::Real splitx = prob_lo[0] + 0.5 * Lx; + amrex::Real splity = prob_lo[1] + 0.5 * Ly; + + amrex::Real massfrac_ox[NUM_SPECIES] = {0.0}; + amrex::Real massfrac_fuel[NUM_SPECIES] = {0.0}; + amrex::Real massfrac_inert[NUM_SPECIES] = {0.0}; + amrex::Real massfrac_mix[NUM_SPECIES] = {0.0}; + + massfrac_ox[N2_ID] = prob_parm.Y_N2_ox; + massfrac_ox[O2_ID] = prob_parm.Y_O2_ox; + massfrac_fuel[NC12H26_ID] = prob_parm.Y_fuel; //Replace ID with gas fuel + massfrac_fuel[N2_ID] = prob_parm.Y_N2_fuel; + massfrac_inert[N2_ID] = 1.0; + + auto eos = pele::physics::PhysicsType::eos(); + + for (int n = 0; n < NVAR; n++){ + s_ext[n] = 0.0; + } + +// Get zone + int zone = -1; + if ( x[0] < splitx ) { + zone = 1; // Oxidizer side jet + } else { + zone = 2; // Fuel side jet + } + amrex::Real radius = std::abs(x[1]-splity); + amrex::Real mixingWidth = 0.1*prob_parm.jetRadius; + amrex::Real mixingFunction = 0.5 * ( 1.0 + std::tanh((prob_parm.jetRadius - radius)/mixingWidth)); + + amrex::Real P_cgs = prob_parm.P_mean * 10.0; + amrex::Real rho_cgs, RhoH_temp; + amrex::Real rhoOx = -1.0; + { + eos.PYT2R(P_cgs, massfrac_ox, prob_parm.T_ox, rhoOx); + rhoOx *= 1.0e3; + } + amrex::Real rhoFuel = -1.0; + { + eos.PYT2R(P_cgs, massfrac_fuel, prob_parm.T_fuel, rhoFuel); + rhoFuel *= 1.0e3; + } + if ( zone == 1 ) { + s_ext[TEMP] = prob_parm.T_ox * mixingFunction + + prob_parm.T_inert * (1.0 - mixingFunction); + for (int n = 0; n < NUM_SPECIES; n++) { + massfrac_mix[n] = massfrac_ox[n] * mixingFunction + + massfrac_inert[n] * (1.0 - mixingFunction); + } + eos.PYT2R(P_cgs, massfrac_mix, s_ext[TEMP], rho_cgs); + s_ext[DENSITY] = rho_cgs * 1.0e3; + + eos.TY2H(s_ext[TEMP], massfrac_mix, RhoH_temp); + s_ext[RHOH] = RhoH_temp * 1.0e-4 * s_ext[DENSITY]; + + for (int n = 0; n < NUM_SPECIES; n++) { + s_ext[FIRSTSPEC+n] = massfrac_mix[n] * s_ext[DENSITY]; + } + } else if ( zone == 2 ) { + s_ext[TEMP] = prob_parm.T_fuel * mixingFunction + + prob_parm.T_inert * (1.0 - mixingFunction); + for (int n = 0; n < NUM_SPECIES; n++) { + massfrac_mix[n] = massfrac_fuel[n] * mixingFunction + + massfrac_inert[n] * (1.0 - mixingFunction); + } + eos.PYT2R(P_cgs, massfrac_mix, s_ext[TEMP], rho_cgs); + s_ext[DENSITY] = rho_cgs * 1.0e3; + + eos.TY2H(s_ext[TEMP], massfrac_mix, RhoH_temp); + s_ext[RHOH] = RhoH_temp * 1.0e-4 * s_ext[DENSITY]; + + for (int n = 0; n < NUM_SPECIES; n++) { + s_ext[FIRSTSPEC+n] = massfrac_mix[n] * s_ext[DENSITY]; + } + } + + s_ext[VELY] = 0.0; + if ( zone == 1 ) { + amrex::Real vel = (prob_parm.mdot_ox / rhoOx) * mixingFunction + + prob_parm.inertVel_ox /* (1.0 + (radius/0.025))*/ * (1.0 - mixingFunction); + s_ext[VELX] = vel; + } else if ( zone == 2 ) { + amrex::Real vel = (prob_parm.mdot_fuel / rhoFuel) * mixingFunction + + prob_parm.inertVel_fuel /* (1.0 + (radius/0.025))*/ * (1.0 - mixingFunction); + s_ext[VELX] = -vel; + } } AMREX_GPU_DEVICE AMREX_FORCE_INLINE void -zero_visc( - int i, - int j, - int k, - amrex::Array4 const& beta, - amrex::GeometryData const& geomdata, - amrex::Box const& domainBox, - const int dir, - const int beta_comp, - const int nComp) +zero_visc (int i, int j, int k, + amrex::Array4 const& beta, + amrex::GeometryData const& geomdata, + amrex::Box const& domainBox, + const int dir, + const int beta_comp, + const int nComp) { - amrex::ignore_unused( - i, j, k, beta, geomdata, domainBox, dir, beta_comp, nComp); - // We treat species when beta_comp == 0 and nComp == NUM_SPECIES - // otherwise this routine could be called for other face diffusivity (Temp, - // velocity, ...) + amrex::ignore_unused(i,j,k,beta,geomdata,domainBox,dir,beta_comp,nComp); + // We treat species when beta_comp == 0 and nComp == NUM_SPECIES + // otherwise this routine could be called for other face diffusivity (Temp, velocity, ...) } #endif diff --git a/Exec/Production/CounterFlow/pelelmex_prob.cpp b/Exec/Production/CounterFlow/pelelmex_prob.cpp index 09e2c050c..94a3c6bfb 100644 --- a/Exec/Production/CounterFlow/pelelmex_prob.cpp +++ b/Exec/Production/CounterFlow/pelelmex_prob.cpp @@ -1,21 +1,31 @@ #include #include -void -PeleLM::readProbParm() +void PeleLM::readProbParm() { - amrex::ParmParse pp("prob"); + amrex::ParmParse pp("prob"); - pp.query("P_mean", PeleLM::prob_parm->P_mean); - pp.query("T_oxidizer", PeleLM::prob_parm->T_ox); - pp.query("T_fuel", PeleLM::prob_parm->T_fuel); - pp.query("massflow", PeleLM::prob_parm->mdot); - pp.query("pertmag", PeleLM::prob_parm->pertmag); - pp.query("jet_radius", PeleLM::prob_parm->jetRadius); - pp.query("inert_radius", PeleLM::prob_parm->inertRadius); - pp.query("inert_velocity", PeleLM::prob_parm->inertVel); + // CF params + pp.query("P_mean", PeleLM::prob_parm->P_mean); + pp.query("T_oxidizer", PeleLM::prob_parm->T_ox); + pp.query("T_fuel", PeleLM::prob_parm->T_fuel); + pp.query("T_inert", PeleLM::prob_parm->T_inert); + pp.query("Y_O2_ox", PeleLM::prob_parm->Y_O2_ox); + pp.query("Y_N2_ox", PeleLM::prob_parm->Y_N2_ox); + pp.query("Y_N2_fuel", PeleLM::prob_parm->Y_N2_fuel); + pp.query("Y_fuel", PeleLM::prob_parm->Y_fuel); + pp.query("Y_H2O_ign", PeleLM::prob_parm->Y_H2O_ign); + pp.query("Y_CO2_ign", PeleLM::prob_parm->Y_CO2_ign); + pp.query("massflow_ox", PeleLM::prob_parm->mdot_ox); + pp.query("massflow_fuel", PeleLM::prob_parm->mdot_fuel); + pp.query("pertmag", PeleLM::prob_parm->pertmag); + pp.query("jet_radius", PeleLM::prob_parm->jetRadius); + pp.query("inert_radius", PeleLM::prob_parm->inertRadius); + pp.query("inert_velocity_ox", PeleLM::prob_parm->inertVel_ox); + pp.query("inert_velocity_fuel", PeleLM::prob_parm->inertVel_fuel); - pp.query("do_ignition", PeleLM::prob_parm->do_ignit); - pp.query("ignition_SphRad", PeleLM::prob_parm->ignitSphereRad); - pp.query("ignition_SphT", PeleLM::prob_parm->ignitT); + // ignition params + pp.query("do_ignition", PeleLM::prob_parm->do_ignit); + pp.query("ignition_SphRad", PeleLM::prob_parm->ignitSphereRad); + pp.query("ignition_SphT", PeleLM::prob_parm->ignitT); } diff --git a/Exec/Production/CounterFlow/pelelmex_prob_parm.H b/Exec/Production/CounterFlow/pelelmex_prob_parm.H index 41e9933a3..efde759a6 100644 --- a/Exec/Production/CounterFlow/pelelmex_prob_parm.H +++ b/Exec/Production/CounterFlow/pelelmex_prob_parm.H @@ -7,18 +7,31 @@ using namespace amrex::literals; struct ProbParm { - amrex::Real P_mean = 101325.0_rt; - amrex::Real T_ox = 298.0_rt; - amrex::Real T_fuel = 298.0_rt; - amrex::Real mdot = 0.01_rt; - amrex::Real pertmag = 0.0004_rt; - amrex::Real inertVel = 0.01_rt; + // Gas params + amrex::Real P_mean = 101325.0_rt; + //amrex::Real T_ox = 298.0_rt; + //amrex::Real T_fuel = 298.0_rt; + //amrex::Real T_inert = 298.0_rt; + amrex::Real T_ox = 450.0_rt; + amrex::Real T_fuel = 450.0_rt; + amrex::Real T_inert = 450.0_rt; + amrex::Real Y_O2_ox = 0.233_rt; + amrex::Real Y_N2_ox = 0.767_rt; + amrex::Real Y_N2_fuel = 0.0_rt; + amrex::Real Y_fuel = 0.0_rt; + amrex::Real Y_H2O_ign = 0.0_rt; + amrex::Real Y_CO2_ign = 0.0_rt; + amrex::Real mdot_ox = 0.01_rt; + amrex::Real mdot_fuel = 0.01_rt; + amrex::Real pertmag = 0.0004_rt; + amrex::Real inertVel_ox = 0.01_rt; + amrex::Real inertVel_fuel = 0.01_rt; + amrex::Real jetRadius = 0.004_rt; + amrex::Real inertRadius = 0.005_rt; - amrex::Real jetRadius = 0.004_rt; - amrex::Real inertRadius = 0.005_rt; - - int do_ignit = 0; - amrex::Real ignitSphereRad = 0.003_rt; - amrex::Real ignitT = 1800.0_rt; + // Misc + int do_ignit = 0; + amrex::Real ignitSphereRad = 0.003_rt; + amrex::Real ignitT = 1800.0_rt; }; #endif diff --git a/Exec/Production/CounterFlow/plt02656_coolflow/Header b/Exec/Production/CounterFlow/plt02656_coolflow/Header new file mode 100644 index 000000000..46e492db4 --- /dev/null +++ b/Exec/Production/CounterFlow/plt02656_coolflow/Header @@ -0,0 +1,200 @@ +HyperCLaw-V1.1 +120 +x_velocity +y_velocity +density +rhoh +temp +RhoRT +divu +gradpx +gradpy +I_R(NC12H26) +I_R(H) +I_R(O) +I_R(OH) +I_R(HO2) +I_R(H2) +I_R(H2O) +I_R(H2O2) +I_R(O2) +I_R(CH2) +I_R(CH2*) +I_R(CH3) +I_R(CH4) +I_R(HCO) +I_R(CH2O) +I_R(CH3O) +I_R(CO) +I_R(CO2) +I_R(C2H2) +I_R(C2H3) +I_R(C2H4) +I_R(C2H5) +I_R(C2H6) +I_R(CH2CHO) +I_R(aC3H5) +I_R(C3H6) +I_R(nC3H7) +I_R(C2H3CHO) +I_R(C4H7) +I_R(C4H81) +I_R(pC4H9) +I_R(C5H9) +I_R(C5H10) +I_R(PXC5H11) +I_R(C6H12) +I_R(PXC6H13) +I_R(C7H14) +I_R(PXC7H15) +I_R(C8H16) +I_R(PXC8H17) +I_R(C9H18) +I_R(PXC9H19) +I_R(C10H20) +I_R(PXC10H21) +I_R(PXC12H25) +I_R(SXC12H25) +I_R(S3XC12H25) +I_R(C12H24) +I_R(C12H25O2) +I_R(C12OOH) +I_R(O2C12H24OOH) +I_R(OC12H23OOH) +I_R(N2) +FunctCall +HeatRelease +avg_pressure +mag_vort +Y(NC12H26) +Y(H) +Y(O) +Y(OH) +Y(HO2) +Y(H2) +Y(H2O) +Y(H2O2) +Y(O2) +Y(CH2) +Y(CH2*) +Y(CH3) +Y(CH4) +Y(HCO) +Y(CH2O) +Y(CH3O) +Y(CO) +Y(CO2) +Y(C2H2) +Y(C2H3) +Y(C2H4) +Y(C2H5) +Y(C2H6) +Y(CH2CHO) +Y(aC3H5) +Y(C3H6) +Y(nC3H7) +Y(C2H3CHO) +Y(C4H7) +Y(C4H81) +Y(pC4H9) +Y(C5H9) +Y(C5H10) +Y(PXC5H11) +Y(C6H12) +Y(PXC6H13) +Y(C7H14) +Y(PXC7H15) +Y(C8H16) +Y(PXC8H17) +Y(C9H18) +Y(PXC9H19) +Y(C10H20) +Y(PXC10H21) +Y(PXC12H25) +Y(SXC12H25) +Y(S3XC12H25) +Y(C12H24) +Y(C12H25O2) +Y(C12OOH) +Y(O2C12H24OOH) +Y(OC12H23OOH) +Y(N2) +mixture_fraction +2 +0.30000000000000004 +0 +-0.0074999999999999997 -0.0074999999999999997 +0.0074999999999999997 0.0074999999999999997 + +((0,0) (63,63) (0,0)) +2656 +0.00023437499999999999 0.00023437499999999999 +0 +0 +0 32 0.30000000000000004 +2656 +-0.0074999999999999997 -0.0037499999999999999 +-0.0074999999999999997 -0.0056249999999999998 +-0.0074999999999999997 -0.0037499999999999999 +-0.0056249999999999998 -0.0037499999999999999 +-0.0037499999999999999 0 +-0.0074999999999999997 -0.0056249999999999998 +-0.0037499999999999999 0 +-0.0056249999999999998 -0.0037499999999999999 +-0.0074999999999999997 -0.0037499999999999999 +-0.0037499999999999999 -0.0018749999999999999 +-0.0074999999999999997 -0.0037499999999999999 +-0.0018749999999999999 0 +-0.0037499999999999999 0 +-0.0037499999999999999 -0.0018749999999999999 +-0.0037499999999999999 0 +-0.0018749999999999999 0 +0 0.0037499999999999999 +-0.0074999999999999997 -0.0056249999999999998 +0 0.0037499999999999999 +-0.0056249999999999998 -0.0037499999999999999 +0.0037499999999999999 0.0074999999999999997 +-0.0074999999999999997 -0.0056249999999999998 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