Reaction description in cantera

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kurthi DBFZ

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Feb 17, 2021, 10:57:27 AM2/17/21

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Hey dear all,

I really love how easy and yet deep the reaction mechanism in cantera is implemented. I am dealing with rather complex reaction mechanism, where I can not find a suitable solution in cantera. The rate coefficient is described by arrhenius but the reaction rate is way more complex. Is there a way to implement a self written calculation of the reaction rate from the coefficients?

I am dealing with the CO2 Methanation described by Xu et al (Xu, J., & Froment, G. F. (1989). Methane steam reforming, methanation and water‐gas shift: I. Intrinsic kinetics. AIChE journal, 35(1), 88-96.) . Do you see any solution in describing the reaction rate by hand?

Thank you so much in advance

Kurthi

Ingmar Schoegl

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Mar 3, 2021, 10:04:01 AM3/3/21

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Hi Kurthi,

I had a brief look at the paper you referenced, and it does indeed look like the rate expressions given by (3) don't match the framework implemented in Cantera (i.e. https://cantera.org/science/reactions.html). At least to me, it looks like the scheme combines some underlying elementary reactions using classical simplifications that cannot be mapped to Cantera code directly (at least not at the moment).