Including the solution of liquid phase kinetics in Cantera

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Cantera is a software for solving detailed gas phase kinetics. It also has a 
good framework to implement solution of reactor networks. This specific 
application of cantera would be useful in chemical reactor modeling if it were 
possible in cantera to include liquid phase reactions. 

Thanks,
Ajinkya

Original issue reported on code.google.com by ajinkya....@gmail.com on 12 Nov 2012 at 10:22

[GoogleCodeExporter]

Issue 200 has been merged into this issue.

Original comment by yarmond on 15 Jan 2014 at 1:36

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[speth]

As of Cantera 3.0, the BulkKinetics class can represent reactions in any gas, liquid, or solid phase. And with the introduction of the ExtensibleRate class (also in Cantera 3.0), reaction rate parameterizations relevant to liquids can be implemented as needed. So fundamentally, I think this feature now exists. Future enhancements would be implementations of additional thermodynamic models relevant to particular types of liquids, besides the ones already available.

[BoyangMichael]

Thanks for the good work! It just remind me of another question. Sorry for using this place to post it... In the ExtensibleRate class, is it possible to define a rate expression depending on an "external" variable (not just on T,P)? For example, k = x A exp(-Ea/RT)? Where x is a variable not in the mechanism, but rather a physical variable to model. Thank you very much in advance!

[speth]

Generally no, that's not currently possible. I think that would be a different enhancement proposal (which you're welcome to open). Having some concrete use cases would help think through the interface and how it would have to interact with other classes like ThermoPhase and Reactor.

[ischoegl]

I believe you can implement k = x A \exp(-Ea/RT) with a CustomRate, see https://cantera.org/dev/python/kinetics.html#customrate

It is not as formalized as ExtensibleRate, but may just work (the lambda function takes T as an argument, but can depend on other parameters that are in scope; at least if I recall correctly)

[BoyangMichael]

Thank you both very much for your help! I will try CustomRate.

[speth]

I'd like to shift this discussion to #204.