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Incorrect pre-exponential factor for 2nd reaction 'R2' in page 187 of UG (2 eq W-D mech)

Open marcosvanella opened this issue 1 year ago • 1 comments

Following the Andersen reference, Table 4 in:

https://pubs.acs.org/doi/epdf/10.1021/ef8003619?ref=article_openPDF

seems the value of A for the CO reaction should be A=3.98e8 instead of 1.5e9.

Am I missing something?

marcosvanella avatar Nov 13 '24 20:11 marcosvanella

I think the one we used is tuned because we use a fast first reaction instead of an Arrhenius rate there. But double check me.

rmcdermo avatar Nov 13 '24 20:11 rmcdermo

I checked several verification cases, and it appears that the reaction rates have been intentionally tuned. For example, in Verification/Species/reactionrate_arrhenius_1p75order_2stepr.fds, the pre-exponential factor is set to A = 4E3. Also, there's a note at the end of the file:

# Note: The values of A and E are not typical for a reaction and are used purely for verification.

I'm closing this issue for now. If anyone has further questions, feel free to reopen it.

cxp484 avatar Sep 04 '25 15:09 cxp484