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Can COMSOL calculate product mole fractions using minimalization of Gibbs Free Energy?

Posted 25.04.2012, 08:12 GMT-4 Chemical Reaction Engineering, Modeling Tools & Definitions, Parameters, Variables, & Functions Version 4.2a 2 Replies

Raymond Ruigbaard
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Let's say I have x mol of atomic C, y mol of atomic H, z mol of atomic O, a given T and P, can COMSOL give me the resulting mole fractions of CO, CO2, CH4, H2O, O2, H2 ?

I know programs like Cantera can do it, and chemkin too (although you can't setup a two-way link with COMSOL and chemkin as far as I know).
I don't want to use kinetics, kinetic constant or equilibrium constants, just minimization of free energy. Can COMSOL do this, yes or no?

The point is: my supervisor thinks it is included in COMSOL, and I think it is not. Can anyone give the definitive answer?

Thanks a lot!

Ray.
2 Replies Last Post 25.09.2015, 23:19 GMT-4
Joo-Youp Lee
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Posted: 1 decade ago 25.04.2012, 20:50 GMT-4
That is an equilibrium calculation, and COMSOL does not have a database for equilibrium constants. Actually, if you see the Materials Library, there are very few components that can exist in the gas and liquid phases. Most of steady-state process simulators such as PRO/II and ASPEN Plus can predict the equilibrium compositions based on Gibbs free energy minimization.
That is an equilibrium calculation, and COMSOL does not have a database for equilibrium constants. Actually, if you see the Materials Library, there are very few components that can exist in the gas and liquid phases. Most of steady-state process simulators such as PRO/II and ASPEN Plus can predict the equilibrium compositions based on Gibbs free energy minimization.
Yingjie Ma
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Posted: 9 years ago 25.09.2015, 23:19 GMT-4
I have seen that comsol supports the themodynamics property import of Aspen Plus based on cope open protocol, isn't it?
I have seen that comsol supports the themodynamics property import of Aspen Plus based on cope open protocol, isn't it?

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