reaction mechanism simulator (rms)
Post on 24-Dec-2021
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ReactionMechanismSimulator(RMS)
MattJohnson
TheReactionMechanismGenerator(RMG)Software
• OpensourcesoftwaredevelopedbytheGreenResearchGroupatMITandtheCoMoChEng GroupatNortheasternUniversity.
• Softwareaimstopredict thechemistryofagivensystembyautomatically determiningtherelevantspeciesandreactionsunderthespecifiedconditions.
• Particularlyusefulforsystemsinvolvingpyrolysisandcombustionchemistry.
HowRMGworks
3
Flux-BasedAlgorithmOverview
AutomaticMechanismGeneration
1. Determinewhatchemicalreactionscanhappen
2. Estimateratesforthosereactions
3. Decidewhatreactionsareimportant
4. Sensitivityandfluxanalysis
RMG
GraphTheoryandCheminformatics
MachineLearningandQuantumChemistry
DifferentialEquationsandGraphTheoryRMS
RMSCurrentFeatures• Extensiveandeasytoextendrateandthermodynamic
propertycalculators• Reactors
– BatchConstantTemperatureandPressureIdealGas– BatchConstantTemperatureandVolumeIdealDiluteLiquid– BatchConstantVolumeAdiabaticIdealGas– IdealPlugFlowReactorConstantTandP(implicitly)
• Sensitivityanalysisforallreactors• Highqualityflexiblefluxdiagramgeneration• Simulationrateofproductionanalysisandplottingtools• YAMLbasedinputfilethatisbotheasytoextendandeasy
tochange
DominantOtherCodes
• Chemkin Pro– Commercialcode– BasedonaDepartmentofEnergycodethatfirstreleasedin2001
– Fortran
• Cantera– Opensourcecode– Developmentstartedin1998firstreleasedin2003– C++
ComparisonWithOtherCodes
Chemkin FluxDiagram
Cantera FluxDiagram
RMSFluxDiagram:
Timings
MethylPropylEtherCombustion403species,9712reactionsStoichiometricwithO2
ConstantTemperatureandPressureat10barAveragesof10runs
RMSis~1.7xfasterthanCantera orChemkin
RMSImprovementsoverChemkin andCantera
• Moreflexibleandeasiertomanipulateinputfileformat• Moreinformativeandandmoreflexiblefluxdiagramgeneration• APIismucheasiertowrite• APIismucheasiertouse• Newobjectsareautomaticallyrecognizedbytheparserafterthey
areaddedtotheAPI• Fastersolve• Whenanalyticjacobians arenotavailablefallsbacktoautomatic
differentiationusingForwardDiff• Features
– Diffusionlimitations– Constantconcentrationspecies
RMSCurrentDependencies• DifferentialEquations• Parameters• Unitful• ForwardDiff• StaticArrays• LinearAlgebra• MathProgBase• Clp• PyCall
– rdkit– rmgpy– pydot
• Images• YAML• SpecialFunctions• PyPlot• Test
Codesusedintesting
• Chemkin Pro• Cantera
RMSFutureFeatures
• AnalyticJacobians (mostlydone)• Domainswithparameterizedtemperature,pressureandvolume(verysoon)
• Interfaces– Inlets– Outlets– Pipes– Heatsources– FlowsandDiffusiveFluxes
• Multi-phasereactors(gas-liquidandcatalysis)
Chemkin InputFile:
Cantera InputFile:
RMSInputFile:
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