exec/compressible_stag/test_MFsurfchem_COAr_eq : README, inputs_fhd_stag

Author: HyuntaeJung

exec/compressible_stag/test_MFsurfchem_COAr_eq/README

@@ -9,6 +9,7 @@
 * FHD inputs file       inputs_fhd_stag
     -> output               plt*
 * parameter analysis    params_COAr_eq.py
+* NIST Chemistry        params_CO_Ar_thermochem.py
 
 * clean-up              clean.sh
 * comparison            diff.sh

exec/compressible_stag/test_MFsurfchem_COAr_eq/inputs_fhd_stag

@@ -23,8 +23,15 @@ fixed_dt = 1.0e-12
 
 # Controls for number of steps between actions
 
-max_step = 10000000
-plot_int = 100000
+max_step = 12000000
+plot_int = 2000000
+n_steps_skip = 2000000
+
+# Structure factor 
+# struct_fact_int = 1
+# project_dir = 2
+# slicepoint = 0
+# max_grid_projection = 4 4
 
 # Multispecies toggle
 # if algorithm_type = 1, single component
@@ -57,8 +64,6 @@ rho0 = 5.733118e-04
 #T_init = 800
 #rho0 = 5.016479e-04
 
-struct_fact_int = 0
-
 # Boundary conditions:
 # NOTE: setting bc_vel to periodic sets all the other bc's to periodic)
 # bc_vel:   -1 = periodic
@@ -74,7 +79,6 @@ 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_mass_hi = -1 -1 3    # for reservoir at z_hi
 bc_therm_lo = -1 -1 2
 bc_therm_hi = -1 -1 2
 
@@ -120,9 +124,16 @@ surfcov0 = 7.466307e-01
 # number density of adsorption sites on the lattice
 surf_site_num_dens = 1.027285e+15
 
-# adsorption rate = ads_rate_const * num_dens
-# desoprtion rate = des_rate
+# adsorption rate per site = ads_rate_const * pressure
+# desoprtion rate per site = des_rate
 ads_rate_const = 1.831671e+02
 des_rate = 3.702336e+07
 
-# e_beta = 0    # no additional energy update
+splitting_MFsurfchem = 1 # For Strang splitting scheme
+
+# These are the parameters for the mean pressure and temperature scheme
+# mean_MFsurfchem = 1
+# mean_pressure = 5.956347e+05
+
+# This is the parameter for the energy correction term
+# e_beta = 0 # without energy correction (1/2kBT)