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Add an example that uses filterReactions AND pdep at the same time
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connie committed Feb 4, 2016
1 parent 5f24a68 commit eb429be
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75 changes: 75 additions & 0 deletions examples/rmg/heptane-filterReactions/input.py
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# Data sources
database(
thermoLibraries = ['primaryThermoLibrary'],
reactionLibraries = [],
seedMechanisms = [],
kineticsDepositories = ['training'],
kineticsFamilies = 'default',
kineticsEstimator = 'rate rules',
)

# Constraints on generated species
generatedSpeciesConstraints(
maximumCarbonAtoms = 7,
)

# List of species
species(
label='n-heptane',
structure=SMILES("CCCCCCC"),
)

species(
label='Ar',
reactive=False,
structure=SMILES("[Ar]"),
)


simpleReactor(
temperature=(1600,'K'),
pressure=(400,'Pa'),
initialMoleFractions={
"n-heptane": 0.02,
"Ar": 0.98,
},
terminationConversion={
'n-heptane': 0.99,
},
terminationTime=(1e6,'s'),
)

simpleReactor(
temperature=(2000,'K'),
pressure=(400,'Pa'),
initialMoleFractions={
"n-heptane": 0.02,
"Ar": 0.98,
},
terminationConversion={
'n-heptane': 0.99,
},
terminationTime=(1e6,'s'),
)

simulator(
atol=1e-16,
rtol=1e-8,
)

model(
toleranceMoveToCore=0.01,
toleranceInterruptSimulation=0.01,
filterReactions=True,
)

pressureDependence(
method='modified strong collision',
maximumGrainSize=(0.5,'kcal/mol'),
minimumNumberOfGrains=250,
temperatures=(300,3000,'K',8),
pressures=(0.001,100,'bar',5),
interpolation=('Chebyshev', 6, 4),
)


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