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test_NO2_dimerization_neq: simple noneq simulation example directory …
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exec/compressible_stag/test_NO2_dimerization_neq/inputs_NO2_dimerization_neq1
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| # random number seed | ||
| # 0 = unpredictable seed based on clock | ||
| # positive = fixed seed | ||
| seed = 0 | ||
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| # Problem specification | ||
| prob_lo = 0.0 0.0 0.0 # physical lo coordinate | ||
| prob_hi = 1.28e-04 1.28e-04 1.28e-04 # physical hi coordinate | ||
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| # Number of ghost cells, conserved, and primitive variables | ||
| # --------------------- | ||
| ngc = 2 2 2 | ||
| nvars = 7 | ||
| nprimvars = 10 | ||
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| # number of cells in domain | ||
| n_cells = 16 16 16 | ||
| # max number of cells in a box | ||
| max_grid_size = 4 4 8 | ||
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| # Time-step control | ||
| fixed_dt = 1.e-12 | ||
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| # Controls for number of steps between actions | ||
| # First run (equilibration) set max_step = 10000, set nreaction = 0 (no reaction) | ||
| # Second run set max_step = 60000, set nreaction = 2 (see below) | ||
| #max_step = 10000 # Comment (uncomment) this if restart = 10000 (-1) | ||
| max_step = 60000 # Comment (uncomment) this if restart = -1 (10000) | ||
| plot_int = 200 | ||
| chk_int = 10000 | ||
| #restart = -1 # Comment (uncomment) this if max_step = 60000 (10000) | ||
| restart = 10000 # Comment (uncomment) this if max_step = 10000 (60000) | ||
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| # Multispecies toggle | ||
| # if algorithm_type = 1, single component | ||
| # if algorithm_type = 2, multispecies | ||
| algorithm_type = 2 | ||
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| # Viscous tensor form | ||
| # if visc_type = 1, L = not-symmetric (bulk viscosity = 0) | ||
| # if visc_type = 2, L = symmetric (bulk viscosity = 0) | ||
| # if visc_type = 3, L = symmetric + bulk viscosity | ||
| visc_type = 2 | ||
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| # Advection method | ||
| # if advection_type = 1, interpolate primitive quantities | ||
| # if advection_type = 2, interpolate conserved quantities | ||
| advection_type = 2 | ||
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| # Problem specification | ||
| # if prob_type = 1, constant species concentration | ||
| # if prob_type = 2, Rayleigh-Taylor instability | ||
| # if prob_type = 3, diffusion barrier | ||
| prob_type = 1 | ||
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| # Initial parameters | ||
| k_B = 1.38064852e-16 # [units: cm2*g*s-2*K-1] | ||
| Runiv = 8.314462175e7 | ||
| T_init = 380 | ||
| rho0 = 1.858339e-03 | ||
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| struct_fact_int = 0 | ||
| n_steps_skip = 100000 | ||
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| # Boundary conditions: | ||
| # NOTE: setting bc_vel to periodic sets all the other bc's to periodic) | ||
| # bc_vel: -1 = periodic | ||
| # 1 = slip | ||
| # 2 = no-slip | ||
| # bc_mass: -1 = periodic | ||
| # 1 = wall | ||
| # 2 = concentration (set bc_Yk or bc_Xk in compressible namelist) | ||
| # 3 = reservoir (set bc_Yk or bc_Xk in compressible namelist) | ||
| # bc_therm: -1 = periodic | ||
| # 1 = adiabatic | ||
| # 2 = isothermal (set with t_lo/hi in common namelist) | ||
| bc_vel_lo = -1 -1 -1 | ||
| bc_vel_hi = -1 -1 -1 | ||
| bc_mass_lo = -1 -1 -1 | ||
| bc_mass_hi = -1 -1 -1 | ||
| bc_therm_lo = -1 -1 -1 | ||
| bc_therm_hi = -1 -1 -1 | ||
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| # Temperature if thermal BC specified | ||
| t_hi = 350 350 350 | ||
| t_lo = 350 350 350 | ||
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| #Kinetic species info | ||
| #-------------- | ||
| nspecies = 2 | ||
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| molmass = 46.0055 92.0110 | ||
| diameter = 3.765e-08 4.621e-08 | ||
| rhobar = 0.687801 0.312199 | ||
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| # Enter negative dof to use hcv & hcp values | ||
| dof = 7.279586 18.049072 | ||
| hcv = -1 -1 | ||
| hcp = -1 -1 | ||
| e0 = 4.685624e+09 -1.730782e+09 | ||
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| plot_means = 1 | ||
| plot_vars = 1 | ||
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| # dimerization reaction | ||
| # react1 : 2A -> A_2 | ||
| # react2 : A_2 -> 2A | ||
| # spec1 = A | ||
| # spec2 = A_2 | ||
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| #nreaction = 0 # Comment (uncomment) this if max_step = 60000 (10000) | ||
| nreaction = 2 # Comment (uncomment) this if max_step = 10000 (60000) | ||
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| T0_chem = 350 | ||
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| rate_const = 4.065753e+11 6.236899e+07 | ||
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| # These are the kinetic parameters for the expression of the rate constants | ||
| alpha_param = -5.337990e+10 5.370000e+11 | ||
| beta_param = 0.644950 -1.100000 | ||
| #alpha_param = 0 0 # temperature-independent rate const | ||
| #beta_param = 0 0 # temperature-independent rate const | ||
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| stoich_1R = 2 0 | ||
| stoich_1P = 0 1 | ||
| stoich_2R = 0 1 | ||
| stoich_2P = 2 0 | ||
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| # 0 = Deterministic Chemistry | ||
| # 1 = CLE (Chemical Langevin Equation) | ||
| # 2 = SSA (Stochastic Simulation Algorithm) | ||
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| reaction_type = 1 |
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exec/compressible_stag/test_NO2_dimerization_neq/params_NO2_dimerization_rate_const.py
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