Example Condition Files

1,3-hexadiene pyrolysis

This is our first example. Somebody should write something wise about it:

//tracks the consumption of 1,3-hexadiene in presence of N2, Methane and hydrogen.
//notice the primary reaction library is turned off because this is not 
//a oxidation mechanism. Also the sensitivity analysis section is missing 
//because we are using the dassl solver.

//This example should take roughly 15-20 minutes to run to completion.


Database: RMG_database

//MaxCarbonNumberPerSpecies: 
//MaxOxygenNumberPerSpecies: 
//MaxRadicalNumberPerSpecies: 
//MaxSulfurNumberPerSpecies: 
//MaxSiliconNumberPerSpecies: 
//MaxHeavyAtomPerSpecies:

PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-old
Location: primaryThermoLibrary
END

PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END

ReadRestart: no
WriteRestart: yes

TemperatureModel: Constant (K) 1350
PressureModel: Constant (atm) 1 

InitialStatus:

(1) HXD13 6.829e-4 (mol/cm3)
1 C 0 {2,D}
2 C 0 {1,D} {3,S}
3 C 0 {2,S} {4,D}
4 C 0 {3,D} {5,S}
5 C 0 {4,S} {6,S}
6 C 0 {5,S} 

(3) CH4 0.104 (mol/cm3)
1 C 0

(6) H2 1.56e-2 (mol/cm3)
1 H 0 {2,S}
2 H 0 {1,S}

END

InertGas:
N2 0.8797 (mol/cm3)
Ar 0.0e-6 (mol/cm3)
END

SpectroscopicDataEstimator: FrequencyGroups
PressureDependence: ReservoirState
PDepKineticsModel: Chebyshev 4 4
TRange: (K) 300.0 2000.0 8
PRange: (bar) 0.01 100.0 5

FinishController:
(1) Goal Conversion: HXD13 0.9
(2) Error Tolerance: 0.5

DynamicSimulator: DASSL
Conversions: AUTO
Atol: 1e-18
Rtol: 1e-8

PrimaryKineticLibrary:
//Name: RMG-example
//Location: Example
END

ReactionLibrary:
//Name: GRIMech3.0
//Location: GRI-Mech3.0
END


SeedMechanism:
//Name: Leeds
//Location: combustion_core/version5
//GenerateReactions: yes
//Name: GRIMech3.0
//Location: GRI-Mech3.0
//GenerateReactions: yes
END

ChemkinUnits:
A: moles
Ea: kcal/mol

Butane oxidation with pruning

This example illustrates the use of pruning, as well as multiple reaction conditions. The example should take at least several hours to run and may require allocation of a large amount of memory (e.g. 1500 MB) to complete:

//tracks the consumption of Butane in presence of O2.

//This example illustrates the use of pruning, as well
//as multiple reaction conditions. The example should
//take at least several hours to run and may require allocation
//of a large amount of memory (e.g. 1500 MB) to complete.

Database: RMG_database

//MaxCarbonNumberPerSpecies: 
//MaxOxygenNumberPerSpecies: 
//MaxRadicalNumberPerSpecies: 
//MaxSulfurNumberPerSpecies: 
//MaxSiliconNumberPerSpecies: 
//MaxHeavyAtomPerSpecies:

PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-old
Location: primaryThermoLibrary
END

PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END

ForbiddenStructures:


END

ReadRestart: no
WriteRestart: yes

TemperatureModel: Constant (K) 800 1000 2000 
PressureModel: Constant (atm)  20 30 40   

InitialStatus:

(1) C4H10 1 (mol/cm3)
1 C 0 {2,S}
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S}
4 C 0 {3,S}

(2) O2 6.5 (mol/cm3)
1 O 1 {2,S}
2 O 1 {1,S}

END

InertGas:
N2 24.399 (mol/cm3)
Ar 0 (mol/cm3)
END

SpectroscopicDataEstimator: off
PressureDependence: off
//PressureDependence: ModifiedStrongCollision
//PDepKineticsModel: Chebyshev

FinishController:
(1) Goal Conversion: C4H10 0.9
(2) Error Tolerance: 0.1

DynamicSimulator: DASSL
//Conversions: AUTO
Conversions: AUTOPRUNE
TerminationTolerance: 10
PruningTolerance: 1.0E-18
MinSpeciesForPruning: 1000
MaxEdgeSpeciesAfterPruning: 10000
Atol: 1e-18
Rtol: 1e-8

PrimaryKineticLibrary:
//Name: RMG-example
//Location: RMG_database/primaryReactionLibrary/Example
END

ReactionLibrary:

END

SeedMechanism:
//Name: Leeds
//Location: RMG_database/SeedMechanisms/combustion_core/version5
//GenerateReactions: yes
Name: GRIMech3.0
Location: GRI-Mech3.0
GenerateReactions: yes
//Name: Glarborg
//Location: RMG_database\SeedMechanisms\Glarborg\C3_light
//GenerateReactions: yes

END

ChemkinUnits:
A: moles
Ea: kcal/mol

Quantum mechanics calculations

This is an example illustrating the use of on-the-fly thermo calculations. Gaussian03 is used to estimate thermodynamic properties of cyclic species, like cyclopropane. In particular, the semi-empirical PM3 method, with RRHO treatment of partition functions is used. Without this feature, RMG would try to estimate thermodynamic properties of cyclic species using the typical Benson groups, and would only apply an appropriate ad hoc ring correction if it is in Ring_Library.txt. The example should take roughly 45 minutes to run and requires several additional dependencies, as described in the documentation.

//This is an example illustrating the use of on-the-fly thermo
//calculations. Gaussian03 is used to estimate thermodynamic
//properties of cyclic species, like cyclopropane. In particular,
//the semi-empirical PM3 method, with RRHO treatment of partition
//functions is used. Without this feature, RMG would try to estimate
//thermodynamic properties of cyclic species using the typical Benson
//groups, and would only apply an appropriate ad hoc ring correction
//if it is in Ring_Library.txt. The example should take roughly 45
//minutes to run and requires several additional dependencies, as
//described in the documentation.

Database: RMG_database

//MaxCarbonNumberPerSpecies: 
//MaxOxygenNumberPerSpecies: 
//MaxRadicalNumberPerSpecies: 
//MaxSulfurNumberPerSpecies: 
//MaxSiliconNumberPerSpecies: 
//MaxHeavyAtomPerSpecies:

PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-old
Location: primaryThermoLibrary
END

PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END

ReadRestart: no
WriteRestart: no

TemperatureModel: Constant (K) 1350
PressureModel: Constant (atm) 1 

ThermoMethod: QM Gaussian03
QMForCyclicsOnly: on
MaxRadNumForQM: 0

InitialStatus:

(1) Cyclopropane 6.829e-4 (mol/cm3)
1 C 0 {2,S} {3,S}
2 C 0 {1,S} {3,S}
3 C 0 {1,S} {2,S}

END

InertGas:
N2 0.8797 (mol/cm3)
Ar 0.0e-6 (mol/cm3)
END

SpectroscopicDataEstimator: off FrequencyGroups
PressureDependence: off ModifiedStrongCollision
//PDepKineticsModel: Chebyshev

FinishController:
(1) Goal Conversion: Cyclopropane 0.9
(2) Error Tolerance: 0.1

DynamicSimulator: DASSL
Conversions: AUTO
Atol: 1e-18
Rtol: 1e-8

PrimaryKineticLibrary:
//Name: RMG-example
//Location: Example
END

ReactionLibrary:
//Name: RMG-example
//Location: RMG_database/primaryReactionLibrary/Example
END

SeedMechanism:
//Name: Leeds
//Location: RMG_database/SeedMechanisms/combustion_core/version5
//GenerateReactions: yes
//Name: GRIMech3.0
//Location: RMG_database/SeedMechanisms/GRI-Mech3.0
//GenerateReactions: yes
END

ChemkinUnits:
A: moles
Ea: kcal/mol