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: