MFsurfchem - change number density to pressure

AMReX-FHD · Sep 23, 2024 · bfe9796 · bfe9796
1 parent 9367bde
commit bfe9796
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/exec/compressible_stag/test_MFsurfchem_COAr_eq/inputs_fhd_stag b/exec/compressible_stag/test_MFsurfchem_COAr_eq/inputs_fhd_stag
@@ -122,7 +122,7 @@ surf_site_num_dens = 1.027285e+15
 
 # adsorption rate = ads_rate_const * num_dens
 # desoprtion rate = des_rate
-ads_rate_const = 1.770226e-11
+ads_rate_const = 1.831671e+02
 des_rate = 3.702336e+07
 
 # e_beta = 0    # no additional energy update
diff --git a/exec/compressible_stag/test_MFsurfchem_COAr_eq/params_COAr_eq.py b/exec/compressible_stag/test_MFsurfchem_COAr_eq/params_COAr_eq.py
@@ -152,7 +152,7 @@
 
 sprob = 1.
 rads1 = sprob*rcol1
-kads1 = rads1/n1
+kads1 = rads1/p1
 
 kdes1 = rads1*math.exp((-delta_mu1+E_bind)*eV_cgs/(kB*temp))
 
@@ -162,7 +162,7 @@
 
 print("- sticking prob = %f" % sprob)
 print("- rads1 = %e (rate)" % rads1)
-print("- kads1 = rads1/n1 (rate const) = %e" % kads1)
+print("- kads1 = rads1/p1 (rate const) = %e" % kads1)
 
 print("- kdes1 = %e" % kdes1)
 

diff --git a/src_MFsurfchem/MFsurfchem_functions.cpp b/src_MFsurfchem/MFsurfchem_functions.cpp
@@ -66,7 +66,7 @@ void InitializeMFSurfchemNamespace()
     stoch_MFsurfchem = 1; // default value
     pp.query("stoch_MFsurfchem",stoch_MFsurfchem);
 
-    k_beta = 0.5; // default value
+    k_beta = -0.5; // default value
     pp.query("k_beta",k_beta);
 
     e_beta = 0.5; // default value
@@ -153,8 +153,8 @@ void sample_MFsurfchem(MultiFab& cu, MultiFab& prim, MultiFab& surfcov, MultiFab
                 amrex:: Real tempratio = prim_arr(i,j,k,4)/T_init[0];
 
                 for (int m=0;m<n_ads_spec;m++) {
-                    amrex::Real dens = cu_arr(i,j,k,5+m);   // mass density
-                    dens *= AVONUM/molmass[m];              // number density
+                    amrex::Real dens = prim_arr(i,j,k,5);   // total pressure
+                    dens *= prim_arr(i,j,k,6+nspecies+m);   // partial pressure
 
                     amrex::Real theta = surfcov_arr(i,j,k,m);