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RMG not handling pressure dependent - multiple Arrhenius type reactions correctly #245
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Here's the entry in RMG-database: https://github.com/ReactionMechanismGenerator/RMG-database/blob/0de0ae134683ba83d89b06b22879e5f0cb41ef3a/input/kinetics/libraries/NOx2018/reactions.py#L8496
and here is the extract from the original CHEMKIN file from https://doi.org/10.1016/j.pecs.2018.01.002
As you can see, the chemkin file is a bit of a confusing mess with many lines commented out. So it's not clear yet what error, if any, RMG has made. It's quite possible that there is, because this type of thing is complicated (see ReactionMechanismGenerator/RMG-Py#1341 for example) |
While modeling my combustion, I found there is one reaction in my kinetic library of the multiple Arrhenius type:
HCCO + OH <=> CO2 + CH2
which uses the sum of multiple k's as the rate constant
RMG handled this incorrectly and split it into three duplicate reactions:
Apparently this has caused some trouble in my model as it has some very large values (1.000e+91, 2.300e+65). I have to delete them to avoid errors in my other tool, i.e., Cantera
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