diff --git a/tests/rmg/catalytic_combustion/input.py b/tests/rmg/catalytic_combustion/input.py new file mode 100644 index 00000000..de3d2978 --- /dev/null +++ b/tests/rmg/catalytic_combustion/input.py @@ -0,0 +1,129 @@ +# Catalytic combustion of methane on Pt +# Tests surface chemistry and linear scaling relations +# original example put together by Katrin Blondal from https://github.com/ReactionMechanismGenerator/RMG-tests/pull/71/commits/1191dc1e5ea0485342e6cbf41b992c78ea74ebf0 + + +#Data sources +database( + thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'], + reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False),('BurkeH2O2inN2',False),('FFCM1(-)',False)], + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies =['surface','default'], + kineticsEstimator = 'rate rules', +) + +catalystProperties( + bindingEnergies = { # For Pd(111) from DFT studies + 'H': (-2.70, 'eV/molecule'), + 'O': (-3.64, 'eV/molecule'), + 'C': (-6.90, 'eV/molecule'), + 'N': (-4.70, 'eV/molecule'), #Made up value + }, + surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), +) + +generatedSpeciesConstraints( + allowed=['reaction libraries'], +) + + +# List of species +species( + label='X', + reactive=True, + structure=adjacencyList("1 X u0"), +) + +species( + label='CH4', + reactive=True, + structure=SMILES("[CH4]"), +) +species( + label='O2', + reactive=True, + structure=adjacencyList( + """ +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +"""), +) + +species( + label='N2', + reactive=False, + structure=SMILES("N#N"), +) + + +#---------- + +surfaceReactor( + temperature=(800,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 0.0500, + "O2": 0.1995, + "N2": 0.7505, + }, + initialSurfaceCoverages={ + "X": 1.0, + }, + surfaceVolumeRatio=(1.0e4, 'm^-1'), + terminationConversion = { "CH4":0.9,} +) + +surfaceReactor( + temperature=(1500,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 0.0500, + "O2": 0.1995, + "N2": 0.7505, + }, + initialSurfaceCoverages={ + "X": 1.0, + }, + surfaceVolumeRatio=(1.0e4, 'm^-1'), + terminationConversion = { "CH4":0.9,} +) + + +surfaceReactor( + temperature=(1750,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 0.0500, + "O2": 0.1995, + "N2": 0.7505, + }, + initialSurfaceCoverages={ + "X": 1.0, + }, + surfaceVolumeRatio=(1.0e4, 'm^-1'), + terminationConversion = { "CH4":0.9,} +) + + + +simulator( + atol=1e-18, + rtol=1e-12, +) + +model( + toleranceMoveToCore=0.01, + toleranceInterruptSimulation=0.1, + maximumEdgeSpecies=100000 +) + +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=True, + generatePlots=False, + saveEdgeSpecies=True, + saveSimulationProfiles=True, +) +