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ReactionMechanismGenerator / ReactionMechanismSimulator.jl

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
https://reactionmechanismgenerator.github.io/ReactionMechanismSimulator.jl
MIT License
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Thermo via Clapeyron.jl (OpenSAFT) #157

Open longemen3000 opened 3 years ago

longemen3000 commented 3 years ago

I created this issue, as mentioned in Juliacon, to track progress in integration of external thermo models to this package, via Clapeyron.jl. If I remember correctly, a volume solver is necessary. Also, for multicomponent mixtures, a dew and bubble pressure solver could be used to mark limits on zones where 2-phase mixtures could occur

longemen3000 commented 3 years ago

Maybe the best option to integration is by catching the thermo in the rms file format?

mjohnson541 commented 3 years ago

Sorry, somehow I didn't see this earlier. Yeah, so RMS's parser is based on recursively constructing object dictionaries within the input .yml. For example in the .yml: Dict(["type"=>"Arrhenius", "A"=>1.3,"n"=>1.0,"Ea"=>40136.0]) gets converted to an Arrhenius struct. We can probably make modifications to the procedure, but it might be easier to just add the parameters we need and then write phase objects (or if possible a very generic phase object) that bulid all the Clapeyron objects and call them appropriately to get the thermochemistry.