diff --git a/examples/rmg/catalysis/ch4_o2/input.py b/examples/rmg/catalysis/ch4_o2/input.py index fe0751c6df2..e66682e7023 100644 --- 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 index f423480aa5b..484d723cd6d 100644 --- a/examples/rmg/catalysis/methane_steam/input.py +++ b/examples/rmg/catalysis/methane_steam/input.py @@ -1,7 +1,7 @@ # 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'], @@ -9,23 +9,16 @@ ) 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,