add comments to input files.

ReactionMechanismGenerator · Apr 25, 2019 · fe4b857 · fe4b857
1 parent 261179d
commit fe4b857
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Showing 2 changed files with 14 additions and 24 deletions.
diff --git a/examples/rmg/catalysis/ch4_o2/input.py b/examples/rmg/catalysis/ch4_o2/input.py
@@ -1,7 +1,7 @@
 # Data sources
 database(
-    thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'],
-    reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False)],
+    thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'], # 'surfaceThermoPt' is the default. Thermo data is derived using bindingEnergies for other metals 
+    reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False)], # when Ni is used change the library to Surface/Deutschmann_Ni 
     seedMechanisms = [],
     kineticsDepositories = ['training'],
     kineticsFamilies = ['surface','default'],
@@ -10,13 +10,13 @@
 )
 
 catalystProperties(
-    bindingEnergies = {  # default values for Pt(111)
+    bindingEnergies = {  # default values for Pt(111)    
                           'H': (-2.479, 'eV/molecule'),
                           'O': (-3.586, 'eV/molecule'),
                           'C': (-6.750, 'eV/molecule'),
                           'N': (-4.352, 'eV/molecule'),
                       },
-    surfaceSiteDensity=(2.72e-9, 'mol/cm^2'),
+    surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), # Default for Pt(111)
 )
 
 species(
@@ -60,7 +60,6 @@
         "vacantX": 1.0,
     },
     surfaceVolumeRatio=(1.e5, 'm^-1'),
-
     terminationConversion = { "CH4":0.99,},
     terminationTime=(0.1, 's'),
 )
@@ -81,7 +80,7 @@
     units='si',
     saveRestartPeriod=None,
     generateOutputHTML=True,
-    generatePlots=False, # Enable to make plots of core and edge size etc.. But takes 40% of the total runtime!
+    generatePlots=False, # Enable to make plots of core and edge size etc. But takes a lot of the total runtime!
     saveEdgeSpecies=True,
     saveSimulationProfiles=True,
 )
diff --git a/examples/rmg/catalysis/methane_steam/input.py b/examples/rmg/catalysis/methane_steam/input.py
@@ -1,31 +1,24 @@
 # Data sources
 database(
-    thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'],
-    reactionLibraries = [('Surface/Deutschmann_Ni', True)],
+    thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'], 
+    reactionLibraries = [('Surface/Deutschmann_Ni', True)], # when Pt is used change the library to Surface/CPOX_Pt/Deutschmann2006
     seedMechanisms = [],
     kineticsDepositories = ['training'],
     kineticsFamilies = ['surface','default'],
     kineticsEstimator = 'rate rules',
 )
 
 catalystProperties(
-    bindingEnergies = {  # default values for Pt(111)
-                          'H': (-2.479, 'eV/molecule'),
-                          'O': (-3.586, 'eV/molecule'),
-                          'C': (-6.750, 'eV/molecule'),
-                          'N': (-4.352, 'eV/molecule'),
+    bindingEnergies = {  # values for Ni(111)
+                        'H': (-2.778, 'eV/molecule'),
+                        'O': (-4.485, 'eV/molecule'),
+                        'C': (-5.997, 'eV/molecule'),
+                        'N': (-4.352, 'eV/molecule'), # Unknown! don't use with Nitrogen adsorbates!
                       },
-    surfaceSiteDensity=(2.72e-9, 'mol/cm^2'),
+    surfaceSiteDensity=(2.9e-9, 'mol/cm^2'), # values for Ni(111)
 )
 
 # List of species
-#species(
-#    label='methyl',
-#    reactive=True,
-#    structure=SMILES("[CH3]"),
-#)
-
-
 
 species(
     label='CH4',
@@ -159,7 +152,6 @@
     structure=SMILES("C=C"),
 )
 
-
 #-------
 species(
     label='site',
@@ -172,7 +164,6 @@
     temperature=(1000,'K'),
     initialPressure=(1.0, 'bar'),
     initialGasMoleFractions={
-#        "methyl": 1.0,
         "CH4": 1.0,
         "O2": 0.0,
         "CO2": 1.2,
@@ -205,7 +196,7 @@
     units='si',
     saveRestartPeriod=None,
     generateOutputHTML=True,
-    generatePlots=False, # Enable to make plots of core and edge size etc.. But takes 40% of the total runtime!
+    generatePlots=False, # Enable to make plots of core and edge size etc.. But takes a lot of the total runtime!
     saveEdgeSpecies=True,
     saveSimulationProfiles=True,
     verboseComments=True,