Modular solvers: Reorganised directory structure of applications and tutorials
The new flexible and extensible modular solvers structure already provides most
of the simulation functionality needed for single phase, multiphase,
multicomponent etc. fluid flow problems as well as a very effective method of
combining these with solid heat transfer, solid stress, surface film to solve
complex multi-region, multi-physics problems and are now the primary mechanism
for the further development of OpenFOAM simulation capability in future. To
emphasis this for both users and developers the applications/solvers directory
has been separated into applications/modules containing all the solver modules:
├── modules
│ ├── compressibleMultiphaseVoF
│ ├── compressibleVoF
│ ├── film
│ ├── fluid
│ ├── fluidSolver
│ ├── functions
│ ├── incompressibleDenseParticleFluid
│ ├── incompressibleDriftFlux
│ ├── incompressibleFluid
│ ├── incompressibleMultiphaseVoF
│ ├── incompressibleVoF
│ ├── isothermalFilm
│ ├── isothermalFluid
│ ├── movingMesh
│ ├── multicomponentFluid
│ ├── multiphaseEuler
│ ├── multiphaseVoFSolver
│ ├── shockFluid
│ ├── solid
│ ├── solidDisplacement
│ ├── twoPhaseSolver
│ ├── twoPhaseVoFSolver
│ ├── VoFSolver
│ └── XiFluid
applications/solvers containing the foamRun and foamMultiRun solver applications
which instantiate and execute the chosen solver modules and also standalone
solver applications for special initialisation and test activities:
├── solvers
│ ├── boundaryFoam
│ ├── chemFoam
│ ├── foamMultiRun
│ ├── foamRun
│ └── potentialFoam
and applications/legacy containing legacy solver applications which are not
currently being actively developed but the functionality of which will be merged
into the solver modules or form the basis of new solver modules as the need
arises:
├── legacy
│ ├── basic
│ │ ├── financialFoam
│ │ └── laplacianFoam
│ ├── combustion
│ │ └── PDRFoam
│ ├── compressible
│ │ └── rhoPorousSimpleFoam
│ ├── electromagnetics
│ │ ├── electrostaticFoam
│ │ ├── magneticFoam
│ │ └── mhdFoam
│ ├── incompressible
│ │ ├── adjointShapeOptimisationFoam
│ │ ├── dnsFoam
│ │ ├── icoFoam
│ │ ├── porousSimpleFoam
│ │ └── shallowWaterFoam
│ └── lagrangian
│ ├── dsmcFoam
│ ├── mdEquilibrationFoam
│ └── mdFoam
Correspondingly the tutorials directory structure has been reorganised with the
modular solver directories at the top level with names that make it easier for
users to find example cases relating to their particular requirements and a
legacy sub-directory containing cases corresponding to the legacy solver
applications listed above:
├── compressibleMultiphaseVoF
│ └── damBreak4phaseLaminar
├── compressibleVoF
│ ├── ballValve
│ ├── climbingRod
│ ├── damBreak
│ ├── depthCharge2D
│ ├── depthCharge3D
│ ├── sloshingTank2D
│ └── throttle
├── film
│ └── rivuletPanel
├── fluid
│ ├── aerofoilNACA0012
│ ├── aerofoilNACA0012Steady
│ ├── angledDuct
│ ├── angledDuctExplicitFixedCoeff
│ ├── angledDuctLTS
│ ├── annularThermalMixer
│ ├── BernardCells
│ ├── blockedChannel
│ ├── buoyantCavity
│ ├── cavity
│ ├── decompressionTank
│ ├── externalCoupledCavity
│ ├── forwardStep
│ ├── helmholtzResonance
│ ├── hotRadiationRoom
│ ├── hotRadiationRoomFvDOM
│ ├── hotRoom
│ ├── hotRoomBoussinesq
│ ├── hotRoomBoussinesqSteady
│ ├── hotRoomComfort
│ ├── iglooWithFridges
│ ├── mixerVessel2DMRF
│ ├── nacaAirfoil
│ ├── pitzDaily
│ ├── prism
│ ├── shockTube
│ ├── squareBend
│ ├── squareBendLiq
│ └── squareBendLiqSteady
├── incompressibleDenseParticleFluid
│ ├── column
│ ├── cyclone
│ ├── Goldschmidt
│ ├── GoldschmidtMPPIC
│ └── injectionChannel
├── incompressibleDriftFlux
│ ├── dahl
│ ├── mixerVessel2DMRF
│ └── tank3D
├── incompressibleFluid
│ ├── airFoil2D
│ ├── ballValve
│ ├── blockedChannel
│ ├── cavity
│ ├── cavityCoupledU
│ ├── channel395
│ ├── drivaerFastback
│ ├── ductSecondaryFlow
│ ├── elipsekkLOmega
│ ├── flowWithOpenBoundary
│ ├── hopperParticles
│ ├── impeller
│ ├── mixerSRF
│ ├── mixerVessel2D
│ ├── mixerVessel2DMRF
│ ├── mixerVesselHorizontal2DParticles
│ ├── motorBike
│ ├── motorBikeSteady
│ ├── movingCone
│ ├── offsetCylinder
│ ├── oscillatingInlet
│ ├── pipeCyclic
│ ├── pitzDaily
│ ├── pitzDailyLES
│ ├── pitzDailyLESDevelopedInlet
│ ├── pitzDailyLTS
│ ├── pitzDailyPulse
│ ├── pitzDailyScalarTransport
│ ├── pitzDailySteady
│ ├── pitzDailySteadyExperimentalInlet
│ ├── pitzDailySteadyMappedToPart
│ ├── pitzDailySteadyMappedToRefined
│ ├── planarContraction
│ ├── planarCouette
│ ├── planarPoiseuille
│ ├── porousBlockage
│ ├── propeller
│ ├── roomResidenceTime
│ ├── rotor2DRotating
│ ├── rotor2DSRF
│ ├── rotorDisk
│ ├── T3A
│ ├── TJunction
│ ├── TJunctionFan
│ ├── turbineSiting
│ ├── waveSubSurface
│ ├── windAroundBuildings
│ └── wingMotion
├── incompressibleMultiphaseVoF
│ ├── damBreak4phase
│ ├── damBreak4phaseFineLaminar
│ ├── damBreak4phaseLaminar
│ └── mixerVessel2DMRF
├── incompressibleVoF
│ ├── angledDuct
│ ├── capillaryRise
│ ├── cavitatingBullet
│ ├── climbingRod
│ ├── containerDischarge2D
│ ├── damBreak
│ ├── damBreakLaminar
│ ├── damBreakPorousBaffle
│ ├── damBreakWithObstacle
│ ├── DTCHull
│ ├── DTCHullMoving
│ ├── DTCHullWave
│ ├── floatingObject
│ ├── floatingObjectWaves
│ ├── forcedUpstreamWave
│ ├── mixerVessel
│ ├── mixerVessel2DMRF
│ ├── mixerVesselHorizontal2D
│ ├── nozzleFlow2D
│ ├── planingHullW3
│ ├── propeller
│ ├── sloshingCylinder
│ ├── sloshingTank2D
│ ├── sloshingTank2D3DoF
│ ├── sloshingTank3D
│ ├── sloshingTank3D3DoF
│ ├── sloshingTank3D6DoF
│ ├── testTubeMixer
│ ├── waterChannel
│ ├── wave
│ ├── wave3D
│ └── weirOverflow
├── isothermalFilm
│ └── rivuletPanel
├── isothermalFluid
│ ├── potentialFreeSurfaceMovingOscillatingBox
│ └── potentialFreeSurfaceOscillatingBox
├── legacy
│ ├── basic
│ │ ├── financialFoam
│ │ │ └── europeanCall
│ │ └── laplacianFoam
│ │ └── flange
│ ├── combustion
│ │ └── PDRFoam
│ │ └── flamePropagationWithObstacles
│ ├── compressible
│ │ └── rhoPorousSimpleFoam
│ │ ├── angledDuctExplicit
│ │ └── angledDuctImplicit
│ ├── electromagnetics
│ │ ├── electrostaticFoam
│ │ │ └── chargedWire
│ │ └── mhdFoam
│ │ └── hartmann
│ ├── incompressible
│ │ ├── adjointShapeOptimisationFoam
│ │ │ └── pitzDaily
│ │ ├── dnsFoam
│ │ │ └── boxTurb16
│ │ ├── icoFoam
│ │ │ ├── cavity
│ │ │ └── elbow
│ │ ├── porousSimpleFoam
│ │ │ ├── angledDuctExplicit
│ │ │ └── angledDuctImplicit
│ │ └── shallowWaterFoam
│ │ └── squareBump
│ ├── lagrangian
│ │ ├── dsmcFoam
│ │ │ ├── freeSpacePeriodic
│ │ │ ├── freeSpaceStream
│ │ │ ├── supersonicCorner
│ │ │ └── wedge15Ma5
│ │ ├── mdEquilibrationFoam
│ │ │ ├── periodicCubeArgon
│ │ │ └── periodicCubeWater
│ │ └── mdFoam
│ │ └── nanoNozzle
├── mesh
│ ├── blockMesh
│ │ ├── pipe
│ │ ├── sphere
│ │ ├── sphere7
│ │ └── sphere7ProjectedEdges
│ ├── refineMesh
│ │ └── refineFieldDirs
│ └── snappyHexMesh
│ ├── flange
│ └── pipe
├── movingMesh
│ └── SnakeRiverCanyon
├── multicomponentFluid
│ ├── aachenBomb
│ ├── counterFlowFlame2D
│ ├── counterFlowFlame2D_GRI
│ ├── counterFlowFlame2D_GRI_TDAC
│ ├── counterFlowFlame2DLTS
│ ├── counterFlowFlame2DLTS_GRI_TDAC
│ ├── DLR_A_LTS
│ ├── filter
│ ├── lockExchange
│ ├── membrane
│ ├── nc7h16
│ ├── parcelInBox
│ ├── SandiaD_LTS
│ ├── simplifiedSiwek
│ ├── smallPoolFire2D
│ ├── smallPoolFire3D
│ ├── verticalChannel
│ ├── verticalChannelLTS
│ └── verticalChannelSteady
├── multiphaseEuler
│ ├── bed
│ ├── bubbleColumn
│ ├── bubbleColumnEvaporating
│ ├── bubbleColumnEvaporatingDissolving
│ ├── bubbleColumnEvaporatingReacting
│ ├── bubbleColumnIATE
│ ├── bubbleColumnLaminar
│ ├── bubbleColumnLES
│ ├── bubblePipe
│ ├── damBreak4phase
│ ├── fluidisedBed
│ ├── fluidisedBedLaminar
│ ├── Grossetete
│ ├── hydrofoil
│ ├── injection
│ ├── LBend
│ ├── mixerVessel2D
│ ├── mixerVessel2DMRF
│ ├── pipeBend
│ ├── steamInjection
│ ├── titaniaSynthesis
│ ├── titaniaSynthesisSurface
│ ├── wallBoilingIATE
│ ├── wallBoilingPolydisperse
│ └── wallBoilingPolydisperseTwoGroups
├── multiRegion
│ ├── CHT
│ │ ├── circuitBoardCooling
│ │ ├── coolingCylinder2D
│ │ ├── coolingSphere
│ │ ├── heatedDuct
│ │ ├── heatExchanger
│ │ ├── multiphaseCoolingCylinder2D
│ │ ├── reverseBurner
│ │ ├── shellAndTubeHeatExchanger
│ │ ├── VoFcoolingCylinder2D
│ │ └── wallBoiling
│ └── film
│ ├── cylinder
│ ├── cylinderDripping
│ ├── cylinderVoF
│ ├── hotBoxes
│ ├── rivuletBox
│ ├── rivuletPanel
│ ├── splashPanel
│ └── VoFToFilm
├── potentialFoam
│ ├── cylinder
│ └── pitzDaily
├── resources
│ ├── blockMesh
│ ├── geometry
│ └── thermoData
├── shockFluid
│ ├── biconic25-55Run35
│ ├── forwardStep
│ ├── LadenburgJet60psi
│ ├── movingCone
│ ├── obliqueShock
│ ├── shockTube
│ └── wedge15Ma5
├── solidDisplacement
│ ├── beamEndLoad
│ └── plateHole
└── XiFluid
├── kivaTest
└── moriyoshiHomogeneous
This commit is contained in:
Henry Weller
@ -1,11 +0,0 @@
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Stiff chemistry solver validation test cases
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gri : GRI-Mech 3.0. CH4 combustion, 53 species, 325 reactions
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h2 : H2 combustion, 10 species, 27 reactions
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nc7h16 : n-Heptane combustion, 544 species, 2446 reactions
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ic8h18 : iso-Octane combustion, 874 species, 3796 reactions
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Results interpreted in 'validation' sub-directory, where OpenFOAM results
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are compared against those predicted by CHEMKIN II.
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Overall the best performing ODE solver is seulex followed closely by rodas23.
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@ -1,12 +0,0 @@
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#!/bin/sh
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cd ${0%/*} || exit 1 # Run from this directory
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# Source tutorial run functions
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. $WM_PROJECT_DIR/bin/tools/CleanFunctions
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cleanCase
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rm -rf 0 chemFoam.out constant/reactions constant/speciesThermo \
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validation/OF_vs_CHEMKINII.eps validation/chemkinII
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#------------------------------------------------------------------------------
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@ -1,18 +0,0 @@
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#!/bin/sh
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cd ${0%/*} || exit 1 # Run from this directory
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# Source tutorial run functions
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. $WM_PROJECT_DIR/bin/tools/RunFunctions
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# Set application name
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application=$(getApplication)
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runApplication chemkinToFoam \
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chemkin/chem.inp chemkin/therm.dat chemkin/transportProperties \
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constant/reactions constant/speciesThermo
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runApplication $application
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(cd validation && ./Allrun $*)
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#------------------------------------------------------------------------------
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@ -1,489 +0,0 @@
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! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
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! See README30 file at anonymous FTP site unix.sri.com, directory gri;
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! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
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! through http://www.gri.org , under 'Basic Research',
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! for additional information, contacts, and disclaimer
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ELEMENTS
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O H C N AR
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END
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SPECIES
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CH4 CH2O CH3O H O2 H2 O OH H2O HO2 H2O2
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C CH CH2 CH2(S) CH3 CO CO2
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HCO CH2OH CH3OH C2H C2H2 C2H3
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C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
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NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2
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AR C3H7 C3H8 CH2CHO CH3CHO
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END
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REACTIONS
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O+H2<=>H+OH 3.870E+04 2.700 6260.00
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O+HO2<=>OH+O2 2.000E+13 .000 .00
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O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
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O+CH<=>H+CO 5.700E+13 .000 .00
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O+CH2<=>H+HCO 8.000E+13 .000 .00
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O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
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O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
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O+CH3<=>H+CH2O 5.060E+13 .000 .00
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O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
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O+HCO<=>OH+CO 3.000E+13 .000 .00
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O+HCO<=>H+CO2 3.000E+13 .000 .00
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O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
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O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
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O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
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O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
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O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
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||||
O+C2H<=>CH+CO 5.000E+13 .000 .00
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O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
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O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
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O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
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O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
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O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
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O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
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O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
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O+HCCO<=>H+2CO 1.000E+14 .000 .00
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O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
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O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
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O2+CO<=>O+CO2 2.500E+12 .000 47800.00
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O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
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H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
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H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
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H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
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||||
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
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H+O2<=>O+OH 2.650E+16 -.6707 17041.00
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2H+H2<=>2H2 9.000E+16 -.600 .00
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2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
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2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
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H+HO2<=>O+H2O 3.970E+12 .000 671.00
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H+HO2<=>O2+H2 4.480E+13 .000 1068.00
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H+HO2<=>2OH 0.840E+14 .000 635.00
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H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
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H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
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H+CH<=>C+H2 1.650E+14 .000 .00
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H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
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H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
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H+HCO<=>H2+CO 7.340E+13 .000 .00
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H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
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H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
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H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
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H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
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H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
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H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
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H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
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||||
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
|
||||
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
|
||||
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
|
||||
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
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||||
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
|
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H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
|
||||
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
|
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H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
|
||||
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
|
||||
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
|
||||
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
|
||||
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
|
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2OH<=>O+H2O 3.570E+04 2.400 -2110.00
|
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OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
|
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DUPLICATE
|
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OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
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DUPLICATE
|
||||
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
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DUPLICATE
|
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OH+C<=>H+CO 5.000E+13 .000 .00
|
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OH+CH<=>H+HCO 3.000E+13 .000 .00
|
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OH+CH2<=>H+CH2O 2.000E+13 .000 .00
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OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
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OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
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OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
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OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
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OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
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OH+CO<=>H+CO2 4.760E+07 1.228 70.00
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OH+HCO<=>H2O+CO 5.000E+13 .000 .00
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OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
|
||||
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
|
||||
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
|
||||
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
|
||||
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
|
||||
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
|
||||
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
|
||||
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
|
||||
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
|
||||
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
|
||||
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
|
||||
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
|
||||
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
|
||||
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
|
||||
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
|
||||
DUPLICATE
|
||||
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
|
||||
DUPLICATE
|
||||
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
|
||||
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
|
||||
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
|
||||
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
|
||||
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
|
||||
C+O2<=>O+CO 5.800E+13 .000 576.00
|
||||
C+CH2<=>H+C2H 5.000E+13 .000 .00
|
||||
C+CH3<=>H+C2H2 5.000E+13 .000 .00
|
||||
CH+O2<=>O+HCO 6.710E+13 .000 .00
|
||||
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
|
||||
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
|
||||
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
|
||||
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
|
||||
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
|
||||
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
|
||||
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
|
||||
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
|
||||
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
|
||||
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
|
||||
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
|
||||
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
|
||||
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
|
||||
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
|
||||
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
|
||||
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
|
||||
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
|
||||
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
|
||||
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
|
||||
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
|
||||
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
|
||||
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
|
||||
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
|
||||
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
|
||||
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
|
||||
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
|
||||
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
|
||||
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
|
||||
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
|
||||
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
|
||||
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
|
||||
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
|
||||
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
|
||||
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
|
||||
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
|
||||
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
|
||||
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
|
||||
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
|
||||
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
|
||||
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
|
||||
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
|
||||
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
|
||||
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
|
||||
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
|
||||
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
|
||||
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
|
||||
N+NO<=>N2+O 2.700E+13 .000 355.00
|
||||
N+O2<=>NO+O 9.000E+09 1.000 6500.00
|
||||
N+OH<=>NO+H 3.360E+13 .000 385.00
|
||||
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
|
||||
N2O+O<=>2NO 2.900E+13 .000 23150.00
|
||||
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
|
||||
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
|
||||
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
|
||||
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
|
||||
NO2+H<=>NO+OH 1.320E+14 .000 360.00
|
||||
NH+O<=>NO+H 4.000E+13 .000 .00
|
||||
NH+H<=>N+H2 3.200E+13 .000 330.00
|
||||
NH+OH<=>HNO+H 2.000E+13 .000 .00
|
||||
NH+OH<=>N+H2O 2.000E+09 1.200 .00
|
||||
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
|
||||
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
|
||||
NH+N<=>N2+H 1.500E+13 .000 .00
|
||||
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
|
||||
NH+NO<=>N2+OH 2.160E+13 -.230 .00
|
||||
NH+NO<=>N2O+H 3.650E+14 -.450 .00
|
||||
NH2+O<=>OH+NH 3.000E+12 .000 .00
|
||||
NH2+O<=>H+HNO 3.900E+13 .000 .00
|
||||
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
|
||||
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
|
||||
NNH<=>N2+H 3.300E+08 .000 .00
|
||||
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
|
||||
NNH+O<=>OH+N2 2.500E+13 .000 .00
|
||||
NNH+O<=>NH+NO 7.000E+13 .000 .00
|
||||
NNH+H<=>H2+N2 5.000E+13 .000 .00
|
||||
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
|
||||
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
|
||||
HNO+O<=>NO+OH 2.500E+13 .000 .00
|
||||
HNO+H<=>H2+NO 9.000E+11 .720 660.00
|
||||
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
|
||||
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
|
||||
CN+O<=>CO+N 7.700E+13 .000 .00
|
||||
CN+OH<=>NCO+H 4.000E+13 .000 .00
|
||||
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
|
||||
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
|
||||
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
|
||||
NCO+O<=>NO+CO 2.350E+13 .000 .00
|
||||
NCO+H<=>NH+CO 5.400E+13 .000 .00
|
||||
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
|
||||
NCO+N<=>N2+CO 2.000E+13 .000 .00
|
||||
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
|
||||
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
|
||||
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
|
||||
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
|
||||
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
|
||||
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
|
||||
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
|
||||
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
|
||||
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
|
||||
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
|
||||
C+N2<=>CN+N 6.300E+13 .000 46020.00
|
||||
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
|
||||
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
|
||||
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
|
||||
C+NO<=>CN+O 1.900E+13 .000 .00
|
||||
C+NO<=>CO+N 2.900E+13 .000 .00
|
||||
CH+NO<=>HCN+O 4.100E+13 .000 .00
|
||||
CH+NO<=>H+NCO 1.620E+13 .000 .00
|
||||
CH+NO<=>N+HCO 2.460E+13 .000 .00
|
||||
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
|
||||
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
|
||||
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
|
||||
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
|
||||
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
|
||||
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
|
||||
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
|
||||
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
|
||||
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
|
||||
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
|
||||
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
|
||||
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
|
||||
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
|
||||
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
|
||||
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
|
||||
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
|
||||
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
|
||||
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
|
||||
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
|
||||
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
|
||||
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
|
||||
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
|
||||
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
|
||||
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
|
||||
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
|
||||
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
|
||||
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
|
||||
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
|
||||
O+CH3=>H+H2+CO 3.370E+13 .000 .00
|
||||
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
|
||||
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
|
||||
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
|
||||
DUPLICATE
|
||||
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
|
||||
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
|
||||
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
|
||||
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
|
||||
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
|
||||
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
|
||||
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
|
||||
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
|
||||
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
|
||||
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
|
||||
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
|
||||
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
|
||||
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
|
||||
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
|
||||
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
|
||||
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
|
||||
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
|
||||
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
|
||||
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
|
||||
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
|
||||
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
|
||||
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
|
||||
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
|
||||
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
|
||||
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
|
||||
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
|
||||
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
|
||||
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
|
||||
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
|
||||
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
|
||||
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
|
||||
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
|
||||
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
|
||||
!
|
||||
! + M Reactions
|
||||
!
|
||||
2O+M<=>O2+M 1.200E+17 -1.000 .00
|
||||
H2/2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/3.60/ C2H6/ 3.00/ AR/0.83/
|
||||
O+H+M<=>OH+M 5.000E+17 -1.000 .00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
|
||||
O2/0.00/ H2O/0.00/ CO/0.75/ CO2/1.50/ C2H6/1.50/ N2/0.00/ AR/0.00/
|
||||
2H+M<=>H2+M 1.000E+18 -1.000 .00
|
||||
H2/0.00/ H2O/0.00/ CH4/2.00/ CO2/0.00/ C2H6/3.00/ AR/0.63/
|
||||
! 37
|
||||
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
|
||||
H2/0.73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/0.38/
|
||||
! 36
|
||||
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
|
||||
H2/2.00/ H2O/0.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 35
|
||||
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
! 34
|
||||
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
! 33
|
||||
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
! 32
|
||||
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
! 31
|
||||
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
|
||||
! 30
|
||||
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
!
|
||||
! (+M)
|
||||
!
|
||||
! 29
|
||||
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
|
||||
LOW/ 6.020E+14 .000 3000.00/
|
||||
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
|
||||
! 28
|
||||
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
|
||||
LOW / 1.040E+26 -2.760 1600.00/
|
||||
TROE/ .5620 91.00 5836.00 8552.00/
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 27
|
||||
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
|
||||
LOW / 2.620E+33 -4.760 2440.00/
|
||||
TROE/ .7830 74.00 2941.00 6964.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 26
|
||||
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
|
||||
LOW / 2.470E+24 -2.570 425.00/
|
||||
TROE/ .7824 271.00 2755.00 6570.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 25
|
||||
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
|
||||
LOW / 1.270E+32 -4.820 6530.00/
|
||||
TROE/ .7187 103.00 1291.00 4160.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 24
|
||||
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
|
||||
LOW / 4.360E+31 -4.650 5080.00/
|
||||
TROE/ .600 100.00 90000.0 10000.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 23
|
||||
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
|
||||
LOW / 4.660E+41 -7.440 14080.0/
|
||||
TROE/ .700 100.00 90000.0 10000.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 22
|
||||
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
|
||||
LOW / 3.750E+33 -4.800 1900.00/
|
||||
TROE/ .6464 132.00 1315.00 5566.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 21
|
||||
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
|
||||
LOW / 3.800E+40 -7.270 7220.00/
|
||||
TROE/ .7507 98.50 1302.00 4167.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 20
|
||||
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
|
||||
LOW / 1.400E+30 -3.860 3320.00/
|
||||
TROE/ .7820 207.50 2663.00 6095.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 19
|
||||
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
|
||||
LOW / 0.600E+42 -7.620 6970.00/
|
||||
TROE/ .9753 210.00 984.00 4374.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 18
|
||||
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
|
||||
LOW / 1.990E+41 -7.080 6685.00/
|
||||
TROE/ .8422 125.00 2219.00 6882.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 17
|
||||
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
|
||||
LOW / 5.070E+27 -3.420 84350.00/
|
||||
TROE/ .9320 197.00 1540.00 10300.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 16
|
||||
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
|
||||
LOW / 2.300E+18 -.900 -1700.00/
|
||||
TROE/ .7346 94.00 1756.00 5182.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 15
|
||||
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
|
||||
LOW / 4.000E+36 -5.920 3140.00/
|
||||
TROE/ .4120 195.0 5900.00 6394.00/
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 14
|
||||
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
|
||||
LOW / 2.690E+28 -3.740 1936.00/
|
||||
TROE/ .5757 237.00 1652.00 5069.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 13
|
||||
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
|
||||
LOW / 2.690E+33 -5.110 7095.00/
|
||||
TROE/ .5907 275.00 1226.00 5185.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 12
|
||||
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
|
||||
LOW / 1.880E+38 -6.360 5040.00/
|
||||
TROE/ .6027 208.00 3922.00 10180.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
! 11
|
||||
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
|
||||
LOW / 3.400E+41 -7.030 2762.00/
|
||||
TROE/ .6190 73.20 1180.00 9999.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 10
|
||||
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
|
||||
LOW / 1.580E+51 -9.300 97800.00/
|
||||
TROE/ .7345 180.00 1035.00 5417.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 9
|
||||
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
|
||||
LOW / 6.370E+14 .000 56640.00/
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
|
||||
! 8
|
||||
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
|
||||
LOW / 1.400E+26 -3.400 1900.00/
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 7
|
||||
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
|
||||
LOW / 1.300E+25 -3.160 740.00/
|
||||
TROE/ .6670 235.00 2117.00 4536.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
|
||||
! 6
|
||||
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
|
||||
LOW/ 4.820E+25 -2.80 590.0 /
|
||||
TROE/ .578 122.0 2535.0 9365.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 5
|
||||
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
|
||||
LOW/ 1.012E+42 -7.63 3854.0/
|
||||
TROE/ 0.465 201.0 1773.0 5333.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 4
|
||||
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
|
||||
LOW/ 2.710E+74 -16.82 13065.0 /
|
||||
TROE/ .1527 291.0 2742.0 7748.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 3
|
||||
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
|
||||
LOW/ 3.00E+63 -14.6 18170./
|
||||
TROE/ .1894 277.0 8748.0 7891.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 2
|
||||
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
|
||||
LOW/ 4.420E+61 -13.545 11357.0/
|
||||
TROE/ .315 369.0 3285.0 6667.0 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||
! 1
|
||||
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
|
||||
LOW / 2.200E+30 -4.800 5560.00/
|
||||
TROE/ .7580 94.00 1555.00 4200.00 /
|
||||
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||
END
|
||||
@ -1,12 +0,0 @@
|
||||
!SENS
|
||||
CONP
|
||||
PRES 13.500 ! atm
|
||||
TEMP 1000.0 ! K
|
||||
TIME 7.0e-2 ! sec
|
||||
DELT 1.E-5 ! sec
|
||||
REAC CH4 0.5
|
||||
REAC O2 1.0
|
||||
REAC N2 3.76
|
||||
!REAC H 0.1;
|
||||
!REAC H2O 0.1;
|
||||
END
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,222 +0,0 @@
|
||||
THERMO ALL
|
||||
300.000 1000.000 5000.000
|
||||
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
|
||||
! NASA Polynomial format for CHEMKIN-II
|
||||
! see README file for disclaimer
|
||||
O L 1/90O 1 G 200.000 3500.000 1000.000 1
|
||||
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
|
||||
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
|
||||
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
|
||||
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
|
||||
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
|
||||
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
|
||||
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
|
||||
H L 7/88H 1 G 200.000 3500.000 1000.000 1
|
||||
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
|
||||
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
|
||||
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
|
||||
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
|
||||
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
|
||||
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
|
||||
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
|
||||
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
|
||||
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
|
||||
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
|
||||
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
|
||||
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
|
||||
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
|
||||
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
|
||||
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
|
||||
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
|
||||
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
|
||||
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
|
||||
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
|
||||
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
|
||||
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
|
||||
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
|
||||
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
|
||||
C L11/88C 1 G 200.000 3500.000 1000.000 1
|
||||
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
|
||||
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
|
||||
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
|
||||
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
|
||||
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
|
||||
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
|
||||
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
|
||||
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
|
||||
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
|
||||
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
|
||||
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
|
||||
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
|
||||
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
|
||||
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
|
||||
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
|
||||
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
|
||||
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
|
||||
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
|
||||
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
|
||||
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
|
||||
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
|
||||
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
|
||||
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
|
||||
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
|
||||
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
|
||||
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
|
||||
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
|
||||
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
|
||||
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
|
||||
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
|
||||
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
|
||||
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
|
||||
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
|
||||
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
|
||||
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
|
||||
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
|
||||
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
|
||||
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
|
||||
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
|
||||
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
|
||||
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
|
||||
CH3O 121686C 1H 3O 1 G 200.00 3000.00 1000.000 1
|
||||
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
|
||||
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
|
||||
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
|
||||
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
|
||||
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
|
||||
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
|
||||
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
|
||||
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
|
||||
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
|
||||
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
|
||||
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
|
||||
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
|
||||
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
|
||||
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
|
||||
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
|
||||
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
|
||||
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
|
||||
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
|
||||
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
|
||||
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
|
||||
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
|
||||
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
|
||||
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
|
||||
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
|
||||
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
|
||||
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
|
||||
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
|
||||
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
|
||||
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
|
||||
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
|
||||
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
|
||||
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
|
||||
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
|
||||
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
|
||||
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
|
||||
HCCO SRIC91H 1C 2O 1 G 200.00 4000.00 1000.000 1
|
||||
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
|
||||
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
|
||||
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
|
||||
HCCOH SRI91C 2O 1H 2 G 200.000 5000.000 1000.000 1
|
||||
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
|
||||
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
|
||||
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
|
||||
H2CN 41687H 2C 1N 1 G 200.00 4000.000 1000.000 1
|
||||
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
|
||||
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
|
||||
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
|
||||
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
|
||||
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
|
||||
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
|
||||
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
|
||||
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
|
||||
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
|
||||
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
|
||||
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
|
||||
N L 6/88N 1 G 200.000 6000.000 1000.000 1
|
||||
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
|
||||
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
|
||||
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
|
||||
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
|
||||
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
|
||||
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
|
||||
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
|
||||
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
|
||||
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
|
||||
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
|
||||
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
|
||||
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
|
||||
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
|
||||
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
|
||||
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
|
||||
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
|
||||
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
|
||||
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
|
||||
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
|
||||
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
|
||||
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
|
||||
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
|
||||
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
|
||||
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
|
||||
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
|
||||
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
|
||||
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
|
||||
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
|
||||
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
|
||||
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
|
||||
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
|
||||
HCNO BDEA94H 1N 1C 1O 1G 200.000 5000.000 1382.000 1
|
||||
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
|
||||
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
|
||||
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
|
||||
HOCN BDEA94H 1N 1C 1O 1G 200.000 5000.000 1368.000 1
|
||||
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
|
||||
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
|
||||
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
|
||||
HNCO BDEA94H 1N 1C 1O 1G 200.000 5000.000 1478.000 1
|
||||
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
|
||||
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
|
||||
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
|
||||
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
|
||||
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
|
||||
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
|
||||
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
|
||||
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
|
||||
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
|
||||
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
|
||||
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
|
||||
HCNN SRI/94C 1N 2H 1 G 200.000 5000.000 1000.000 1
|
||||
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
|
||||
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
|
||||
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
|
||||
N2 121286N 2 G 200.000 5000.000 1000.000 1
|
||||
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
|
||||
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
|
||||
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
|
||||
AR 120186AR 1 G 200.000 5000.000 1000.000 1
|
||||
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
|
||||
C3H8 L 4/85C 3H 8 G 200.000 5000.000 1000.000 1
|
||||
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
|
||||
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
|
||||
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
|
||||
C3H7 L 9/84C 3H 7 G 200.000 5000.000 1000.000 1
|
||||
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
|
||||
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
|
||||
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
|
||||
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
|
||||
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
|
||||
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
|
||||
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
|
||||
CH2CHO SAND86O 1H 3C 2 G 200.000 5000.000 1000.000 1
|
||||
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
|
||||
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
|
||||
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
|
||||
END
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,26 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "chemkin";
|
||||
object transportProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
".*"
|
||||
{
|
||||
transport
|
||||
{
|
||||
As 0;
|
||||
Ts 0;
|
||||
}
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,40 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object chemistryProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
chemistryType
|
||||
{
|
||||
solver ode;
|
||||
}
|
||||
|
||||
chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-7;
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 1;
|
||||
}
|
||||
|
||||
odeCoeffs
|
||||
{
|
||||
solver seulex;
|
||||
absTol 1e-12;
|
||||
relTol 1e-1;
|
||||
}
|
||||
|
||||
#include "reactions"
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,33 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object initialConditions;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
constantProperty pressure;
|
||||
|
||||
fractionBasis mole;
|
||||
|
||||
fractions
|
||||
{
|
||||
CH4 0.5;
|
||||
N2 3.76;
|
||||
O2 1;
|
||||
}
|
||||
|
||||
p 1.36789e+06;
|
||||
|
||||
T 1000;
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,54 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object controlDict;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
application chemFoam;
|
||||
|
||||
startFrom startTime;
|
||||
|
||||
startTime 0;
|
||||
|
||||
stopAt endTime;
|
||||
|
||||
endTime 0.07;
|
||||
|
||||
deltaT 1e-05;
|
||||
|
||||
maxDeltaT 1e-4;
|
||||
|
||||
adjustTimeStep on;
|
||||
|
||||
writeControl adjustableRunTime;
|
||||
|
||||
writeInterval 0.01;
|
||||
|
||||
purgeWrite 0;
|
||||
|
||||
writeFormat ascii;
|
||||
|
||||
writeCompression off;
|
||||
|
||||
timeFormat general;
|
||||
|
||||
timePrecision 6;
|
||||
|
||||
runTimeModifiable yes;
|
||||
|
||||
DebugSwitches
|
||||
{
|
||||
SolverPerformance 0;
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,31 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSchemes;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
ddtSchemes
|
||||
{
|
||||
default Euler;
|
||||
}
|
||||
|
||||
gradSchemes
|
||||
{}
|
||||
|
||||
divSchemes
|
||||
{}
|
||||
|
||||
laplacianSchemes
|
||||
{}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,29 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSolution;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
solvers
|
||||
{
|
||||
"Yi.*"
|
||||
{
|
||||
solver PBiCGStab;
|
||||
preconditioner DILU;
|
||||
tolerance 1e-12;
|
||||
relTol 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,14 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Extract Chemkin II data into a friendlier format
|
||||
echo "# Time [s] Temperature [K]" > chemkinII
|
||||
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
|
||||
>> chemkinII
|
||||
|
||||
./createGraph
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
|
||||
@ -1,25 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
if ! which gnuplot > /dev/null 2>&1
|
||||
then
|
||||
echo "gnuplot not found - skipping graph creation" >&2
|
||||
exit 1
|
||||
fi
|
||||
|
||||
gnuplot<<EOF
|
||||
set terminal postscript eps color enhanced "Helveicta,20"
|
||||
set output "OF_vs_CHEMKINII.eps"
|
||||
set xlabel "Time / [s]" font "Helveicta,24"
|
||||
set ylabel "Temperature / [K]" font "Helveicta,24"
|
||||
set grid
|
||||
set key left top
|
||||
set xrange [0:0.07]
|
||||
set yrange [750:2750]
|
||||
set ytic 250
|
||||
plot \
|
||||
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6 ps 1.5,\
|
||||
"chemkinII" with lines title "Chemkin II" lt -1
|
||||
EOF
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
@ -1,12 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
|
||||
|
||||
cleanCase
|
||||
|
||||
rm -rf 0 chemFoam.out constant/reactions constant/speciesThermo \
|
||||
validation/OF_vs_CHEMKINII.eps validation/chemkinII
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
@ -1,18 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/RunFunctions
|
||||
|
||||
# Set application name
|
||||
application=$(getApplication)
|
||||
|
||||
runApplication chemkinToFoam \
|
||||
chemkin/chem.inp chemkin/therm.dat chemkin/transportProperties \
|
||||
constant/reactions constant/speciesThermo
|
||||
|
||||
runApplication $application
|
||||
|
||||
(cd validation && ./Allrun $*)
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
@ -1,49 +0,0 @@
|
||||
ELEMENTS
|
||||
H O C N AR
|
||||
END
|
||||
SPECIES
|
||||
H2 H O2 O OH HO2 H2O2 H2O AR N2
|
||||
END
|
||||
REACTIONS
|
||||
OH+H2=H+H2O 2.14E+08 1.52 3449.0 !MARINOV 1995A
|
||||
O+OH=O2+H 2.02E+14 -0.4 0.0 !MARINOV 1995A
|
||||
O+H2=OH+H 5.06E+04 2.67 6290.0 !MARINOV 1995A
|
||||
H+O2(+M)=HO2(+M) 4.52E+13 0.0 0.0 !MARINOV 1995A
|
||||
LOW / 1.05E+19 -1.257 0.0 / !MARINOV 1995A
|
||||
H2O/0.0/ H2/0.0/ N2/0.0/
|
||||
H+O2(+N2)=HO2(+N2) 4.52E+13 0.0 0.0 !MARINOV 1995A
|
||||
LOW / 2.03E+20 -1.59 0.0 / !MARINOV 1995A
|
||||
H+O2(+H2)=HO2(+H2) 4.52E+13 0.0 0.0 !MARINOV 1995A
|
||||
LOW / 1.52E+19 -1.133 0.0 / !MARINOV 1995A
|
||||
H+O2(+H2O)=HO2(+H2O) 4.52E+13 0.0 0.0 !MARINOV 1995A
|
||||
LOW / 2.10E+23 -2.437 0.0 / !MARINOV 1995A
|
||||
OH+HO2=H2O+O2 2.13E+28 -4.827 3500.0 !HIPPLER 1995
|
||||
DUP
|
||||
OH+HO2=H2O+O2 9.10E+14 0.0 10964.0 !HIPPLER 1995
|
||||
DUP
|
||||
H+HO2=OH+OH 1.50E+14 0.0 1000.0 !MARINOV 1995A
|
||||
H+HO2=H2+O2 8.45E+11 0.65 1241.0 !MARINOV 1995A
|
||||
H+HO2=O+H2O 3.01E+13 0.0 1721.0 !MARINOV 1995A
|
||||
O+HO2=O2+OH 3.25E+13 0.0 0.0 !MARINOV 1995A
|
||||
OH+OH=O+H2O 3.57E+04 2.4 -2112.0 !MARINOV 1995A
|
||||
H+H+M=H2+M 1.00E+18 -1.0 0.0 !MARINOV 1995A
|
||||
H2O/0.0/ H2/0.0/
|
||||
H+H+H2=H2+H2 9.20E+16 -0.6 0.0 !MARINOV 1995A
|
||||
H+H+H2O=H2+H2O 6.00E+19 -1.25 0.0 !MARINOV 1995A
|
||||
H+OH+M=H2O+M 2.21E+22 -2.0 0.0 !MARINOV 1995A
|
||||
H2O/6.4/
|
||||
H+O+M=OH+M 4.71E+18 -1.0 0.0 !MARINOV 1995A
|
||||
H2O/6.4/
|
||||
O+O+M=O2+M 1.89E+13 0.0 -1788.0 !MARINOV 1995A
|
||||
HO2+HO2=H2O2+O2 4.20E+14 0.0 11982.0 !MARINOV 1995A
|
||||
DUP
|
||||
HO2+HO2=H2O2+O2 1.30E+11 0.0 -1629.0 !MARINOV 1995A
|
||||
DUP
|
||||
OH+OH(+M)=H2O2(+M) 1.24E+14 -0.37 0.0 !MARINOV 1995A
|
||||
LOW / 3.04E+30 -4.63 2049.0 / !MARINOV 1995A
|
||||
TROE / 0.470 100.0 2000.0 1.0E+15/
|
||||
H2O2+H=HO2+H2 1.98E+06 2.0 2435.0 !MARINOV 1995A
|
||||
H2O2+H=OH+H2O 3.07E+13 0.0 4217.0 !MARINOV 1995A
|
||||
H2O2+O=OH+HO2 9.55E+06 2.0 3970.0 !MARINOV 1995A
|
||||
H2O2+OH=H2O+HO2 2.40E+00 4.042 -2162.0 !MARINOV 1995A
|
||||
END
|
||||
@ -1,10 +0,0 @@
|
||||
!SENS
|
||||
CONP
|
||||
PRES 2.00 ! atm
|
||||
TEMP 1000.0 ! K
|
||||
TIME 1.E-3 ! sec
|
||||
DELT 1.E-7 ! sec
|
||||
REAC H2 1.0
|
||||
REAC O2 1.0
|
||||
REAC N2 3.76
|
||||
END
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,43 +0,0 @@
|
||||
THERMO ALL
|
||||
200.000 1000.000 5000.000
|
||||
AR 120186AR 1 G 0200.00 5000.00 1000.00 1
|
||||
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||
-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4
|
||||
H 120186H 1 G 0200.00 5000.00 1000.00 1
|
||||
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||
0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||
0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4
|
||||
H2 121286H 2 G 0200.00 5000.00 1000.00 1
|
||||
0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2
|
||||
-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3
|
||||
-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4
|
||||
H2O 20387H 2O 1 G 0200.00 5000.00 1000.00 1
|
||||
0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2
|
||||
-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3
|
||||
0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4
|
||||
H2O2 120186H 2O 2 G 0200.00 5000.00 1000.00 1
|
||||
0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2
|
||||
-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3
|
||||
-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4
|
||||
HO2 20387H 1O 2 G 0200.00 5000.00 1000.00 1
|
||||
0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841165E-13 2
|
||||
-0.01579727E+04 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3
|
||||
0.02354192E-07-0.08089024E-11 0.01762274E+04 0.09222724E+02 4
|
||||
O 120186O 1 G 0200.00 5000.00 1000.00 1
|
||||
0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2
|
||||
0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3
|
||||
-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
|
||||
O2 121386O 2 G 0200.00 5000.00 1000.00 1
|
||||
0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2
|
||||
-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3
|
||||
0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4
|
||||
OH 121286O 1H 1 G 0200.00 5000.00 1000.00 1
|
||||
0.02882730E+02 0.01013974E-01-0.02276877E-05 0.02174684E-09-0.05126305E-14 2
|
||||
0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.01676165E-04 3
|
||||
0.02387203E-07-0.08431442E-11 0.03606782E+05 0.01358860E+02 4
|
||||
N2 121286N 2 G 0200.00 5000.00 1000.00 1
|
||||
0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2
|
||||
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3
|
||||
0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4
|
||||
END
|
||||
@ -1,26 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "chemkin";
|
||||
object transportProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
".*"
|
||||
{
|
||||
transport
|
||||
{
|
||||
As 0;
|
||||
Ts 0;
|
||||
}
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,40 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object chemistryProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
chemistryType
|
||||
{
|
||||
solver ode;
|
||||
}
|
||||
|
||||
chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-7;
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 1;
|
||||
}
|
||||
|
||||
odeCoeffs
|
||||
{
|
||||
solver seulex;
|
||||
absTol 1e-12;
|
||||
relTol 1e-1;
|
||||
}
|
||||
|
||||
#include "reactions"
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,33 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object initialConditions;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
constantProperty pressure;
|
||||
|
||||
fractionBasis mole;
|
||||
|
||||
fractions
|
||||
{
|
||||
H2 1;
|
||||
N2 3.76;
|
||||
O2 1;
|
||||
}
|
||||
|
||||
p 202650;
|
||||
|
||||
T 1000;
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,32 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object physicalProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
thermoType
|
||||
{
|
||||
type heRhoThermo;
|
||||
mixture multicomponentMixture;
|
||||
transport sutherland;
|
||||
thermo janaf;
|
||||
energy sensibleEnthalpy;
|
||||
equationOfState perfectGas;
|
||||
specie specie;
|
||||
}
|
||||
|
||||
defaultSpecie N2;
|
||||
|
||||
#include "speciesThermo"
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,54 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object controlDict;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
application chemFoam;
|
||||
|
||||
startFrom startTime;
|
||||
|
||||
startTime 0;
|
||||
|
||||
stopAt endTime;
|
||||
|
||||
endTime 0.001;
|
||||
|
||||
deltaT 1e-05;
|
||||
|
||||
maxDeltaT 1;
|
||||
|
||||
adjustTimeStep on;
|
||||
|
||||
writeControl adjustableRunTime;
|
||||
|
||||
writeInterval 5e-04;
|
||||
|
||||
purgeWrite 0;
|
||||
|
||||
writeFormat ascii;
|
||||
|
||||
writeCompression off;
|
||||
|
||||
timeFormat general;
|
||||
|
||||
timePrecision 6;
|
||||
|
||||
runTimeModifiable yes;
|
||||
|
||||
DebugSwitches
|
||||
{
|
||||
SolverPerformance 0;
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,35 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSchemes;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
ddtSchemes
|
||||
{
|
||||
default Euler;
|
||||
}
|
||||
|
||||
gradSchemes
|
||||
{
|
||||
}
|
||||
|
||||
divSchemes
|
||||
{
|
||||
}
|
||||
|
||||
laplacianSchemes
|
||||
{
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,29 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSolution;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
solvers
|
||||
{
|
||||
"Yi.*"
|
||||
{
|
||||
solver PBiCGStab;
|
||||
preconditioner DILU;
|
||||
tolerance 1e-12;
|
||||
relTol 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,14 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Extract Chemkin II data into a friendlier format
|
||||
echo "# Time [s] Temperature [K]" > chemkinII
|
||||
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
|
||||
>> chemkinII
|
||||
|
||||
./createGraph
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
|
||||
@ -1,25 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
if ! which gnuplot > /dev/null 2>&1
|
||||
then
|
||||
echo "gnuplot not found - skipping graph creation" >&2
|
||||
exit 1
|
||||
fi
|
||||
|
||||
gnuplot<<EOF
|
||||
set terminal postscript eps color enhanced "Helvetica,20"
|
||||
set output "OF_vs_CHEMKINII.eps"
|
||||
set xlabel "Time / [s]" font "Helvetica,24"
|
||||
set ylabel "Temperature / [K]" font "Helvetica,24"
|
||||
set grid
|
||||
set key left top
|
||||
set xrange [0:0.001]
|
||||
set yrange [750:2750]
|
||||
set ytic 250
|
||||
plot \
|
||||
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6 ps 1.5,\
|
||||
"chemkinII" with lines title "Chemkin II" lt -1
|
||||
EOF
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
@ -1,12 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
|
||||
|
||||
cleanCase
|
||||
|
||||
rm -rf 0 chemFoam.out constant/reactions constant/speciesThermo \
|
||||
validation/OF_vs_CHEMKINII.eps validation/chemkinII
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
@ -1,18 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/RunFunctions
|
||||
|
||||
# Set application name
|
||||
application=$(getApplication)
|
||||
|
||||
runApplication chemkinToFoam \
|
||||
chemkin/chem.inp chemkin/therm.dat chemkin/transportProperties \
|
||||
constant/reactions constant/speciesThermo
|
||||
|
||||
runApplication $application
|
||||
|
||||
(cd validation && ./Allrun $*)
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,13 +0,0 @@
|
||||
!SENS
|
||||
CONP
|
||||
PRES 50.00 ! atm
|
||||
TEMP 800.0 ! K
|
||||
TIME 1.E-2 ! sec
|
||||
DELT 1.E-6 ! sec
|
||||
REAC IC8H18 0.08
|
||||
REAC O2 1.0
|
||||
REAC N2 3.76
|
||||
END
|
||||
! c8h18 + x o2 -> 8 co2 + 9 h2o
|
||||
! -> 9 + 16 = 25 -> 12.5
|
||||
! 1/12.5 = 0.08
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,26 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "chemkin";
|
||||
object transportProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
".*"
|
||||
{
|
||||
transport
|
||||
{
|
||||
As 0;
|
||||
Ts 0;
|
||||
}
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,40 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object chemistryProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
chemistryType
|
||||
{
|
||||
solver ode;
|
||||
}
|
||||
|
||||
chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-7;
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 1;
|
||||
}
|
||||
|
||||
odeCoeffs
|
||||
{
|
||||
solver seulex;
|
||||
absTol 1e-12;
|
||||
relTol 1e-1;
|
||||
}
|
||||
|
||||
#include "reactions"
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,33 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object initialConditions;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
constantProperty pressure;
|
||||
|
||||
fractionBasis mole;
|
||||
|
||||
fractions
|
||||
{
|
||||
IC8H18 0.08;
|
||||
N2 3.76;
|
||||
O2 1;
|
||||
}
|
||||
|
||||
p 5.06625e+06;
|
||||
|
||||
T 800;
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,32 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "constant";
|
||||
object physicalProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
thermoType
|
||||
{
|
||||
type heRhoThermo;
|
||||
mixture multicomponentMixture;
|
||||
transport sutherland;
|
||||
thermo janaf;
|
||||
energy sensibleEnthalpy;
|
||||
equationOfState perfectGas;
|
||||
specie specie;
|
||||
}
|
||||
|
||||
defaultSpecie N2;
|
||||
|
||||
#include "speciesThermo"
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,54 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object controlDict;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
application chemFoam;
|
||||
|
||||
startFrom startTime;
|
||||
|
||||
startTime 0;
|
||||
|
||||
stopAt endTime;
|
||||
|
||||
endTime 0.01;
|
||||
|
||||
deltaT 1e-07;
|
||||
|
||||
maxDeltaT 1e-05;
|
||||
|
||||
adjustTimeStep on;
|
||||
|
||||
writeControl adjustableRunTime;
|
||||
|
||||
writeInterval 5e-4;
|
||||
|
||||
purgeWrite 0;
|
||||
|
||||
writeFormat ascii;
|
||||
|
||||
writeCompression off;
|
||||
|
||||
timeFormat general;
|
||||
|
||||
timePrecision 6;
|
||||
|
||||
runTimeModifiable yes;
|
||||
|
||||
DebugSwitches
|
||||
{
|
||||
SolverPerformance 0;
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,31 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSchemes;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
ddtSchemes
|
||||
{
|
||||
default Euler;
|
||||
}
|
||||
|
||||
gradSchemes
|
||||
{}
|
||||
|
||||
divSchemes
|
||||
{}
|
||||
|
||||
laplacianSchemes
|
||||
{}
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,29 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "system";
|
||||
object fvSolution;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
solvers
|
||||
{
|
||||
"Yi.*"
|
||||
{
|
||||
solver PBiCGStab;
|
||||
preconditioner DILU;
|
||||
tolerance 1e-12;
|
||||
relTol 0;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,14 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Extract Chemkin II data into a friendlier format
|
||||
echo "# Time [s] Temperature [K]" > chemkinII
|
||||
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
|
||||
>> chemkinII
|
||||
|
||||
./createGraph
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
|
||||
@ -1,25 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
if ! which gnuplot > /dev/null 2>&1
|
||||
then
|
||||
echo "gnuplot not found - skipping graph creation" >&2
|
||||
exit 1
|
||||
fi
|
||||
|
||||
gnuplot<<EOF
|
||||
set terminal postscript eps color enhanced "Helvetica,20"
|
||||
set output "OF_vs_CHEMKINII.eps"
|
||||
set xlabel "Time / [s]" font "Helvetica,24"
|
||||
set ylabel "Temperature / [K]" font "Helvetica,24"
|
||||
set grid
|
||||
set key left top
|
||||
set xrange [0:0.01]
|
||||
set yrange [750:2750]
|
||||
set ytic 250
|
||||
plot \
|
||||
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6 ps 1.5,\
|
||||
"chemkinII" with lines title "Chemkin II" lt -1
|
||||
EOF
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
|
||||
@ -1,12 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
|
||||
|
||||
cleanCase
|
||||
|
||||
rm -rf 0 chemFoam.out constant/reactions constant/speciesThermo \
|
||||
validation/OF_vs_CHEMKINII.eps validation/chemkinII
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
@ -1,18 +0,0 @@
|
||||
#!/bin/sh
|
||||
cd ${0%/*} || exit 1 # Run from this directory
|
||||
|
||||
# Source tutorial run functions
|
||||
. $WM_PROJECT_DIR/bin/tools/RunFunctions
|
||||
|
||||
# Set application name
|
||||
application=$(getApplication)
|
||||
|
||||
runApplication chemkinToFoam \
|
||||
chemkin/chem.inp chemkin/therm.dat chemkin/transportProperties \
|
||||
constant/reactions constant/speciesThermo
|
||||
|
||||
runApplication $application
|
||||
|
||||
(cd validation && ./Allrun $*)
|
||||
|
||||
#------------------------------------------------------------------------------
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,13 +0,0 @@
|
||||
!SENS
|
||||
CONP
|
||||
PRES 50.00 ! atm
|
||||
TEMP 800.0 ! K
|
||||
TIME 1.E-2 ! sec
|
||||
DELT 1.E-6 ! sec
|
||||
REAC IC8H18 0.08
|
||||
REAC O2 1.0
|
||||
REAC N2 3.76
|
||||
END
|
||||
! c8h18 + x o2 -> 8 co2 + 9 h2o
|
||||
! -> 9 + 16 = 25 -> 12.5
|
||||
! 1/12.5 = 0.08
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,26 +0,0 @@
|
||||
/*--------------------------------*- C++ -*----------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration | Website: https://openfoam.org
|
||||
\\ / A nd | Version: dev
|
||||
\\/ M anipulation |
|
||||
\*---------------------------------------------------------------------------*/
|
||||
FoamFile
|
||||
{
|
||||
format ascii;
|
||||
class dictionary;
|
||||
location "chemkin";
|
||||
object transportProperties;
|
||||
}
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
".*"
|
||||
{
|
||||
transport
|
||||
{
|
||||
As 0;
|
||||
Ts 0;
|
||||
}
|
||||
}
|
||||
|
||||
// ************************************************************************* //
|
||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user