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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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importing mechanism #1642

Closed rlawson closed 12 months ago

rlawson commented 5 years ago

I'm in the process of importing a gasoline surrogate mechanism from LLNL into RMG. Most of the reactions have the following format:

H+O2<=>O+OH 3.547E+15 -0.406 1.660E+04 REV/ 1.027E+13 -0.015 -1.330E+02 / O+H2<=>H+OH 5.080E+04 2.670 6.292E+03 REV/ 2.637E+04 2.651 4.880E+03 /

If I import this mechanism into RMG will I be able to use it with this particular format?

mjohnson541 commented 5 years ago

The import scripts should work on it, but if the reverse rate is non-zero they appear to ignore the explicit reverse rate and calculate the reverse from thermochemistry. If the reverse rate is zero it makes the reaction irreversible.

rlawson commented 5 years ago

Thanks. Also, I run into another issue using the molecule search. I was trying to draw the structure but I keep getting "invalid molecule". I've attached the document I'm getting the structure from. For example when I draw AC8H17O2 I get an invalid molecule but AC8H17 works fine. Species dictionary_Thermo groups.pdf

mliu49 commented 5 years ago

Currently, the molecule drawer requires manual specification of lone pairs, so you would need to add in appropriate lone pairs for the oxygen atoms. That would likely explain why you could not get the oxygenated molecule to work.

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