RMG-database
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ReactionMechanismGenerator
C3MechV3.3
I think we should make a library for C3MechV3.3 (surrogate fuels): https://doi.org/10.1016/j.jaecs.2021.100043
convert_log.txt Principally, I would agree. Is there anyone in the C3 consortium who would be a preferred point of contact when ambiguities arise? In converting the mechanism from CK to YAML, I already found that there are thousands of duplicate thermo entries - I don't know how many are just identical and how many are conflicts (see attached).
@alongd remind me, is that tool published on the website somewhere or is that the branch you pointed me to a while ago that was abandoned a few years back?
It's a branch on RMG-Py with a corresponding RMG-database branch. The installation might be a bit tricky, I think I can help with that
Regarding the duplicate entries you pointed out - are they also duplicate in the original Chemkin mechanism?
Yes, I would appreciate some help with the installation - I don't think I'm familiar yet with the tool to which you're referring.
And yes, the input thermo file in Chemkin format contains those thousand of duplicates - that's what the log is showing: the comparison of the declared species against the thermo entries and then producing output for repeated thermo entries and also thermo entries for which the species was not declared (unneeded entries which are skipped for writing into the Cantera mechanism).
I have only just spotted this Issue - just as I was preparing to post about https://fuelmech.org/press/c3-releases-first-of-its-kind-detailed-chemical-kinetic-mechanism-for-surrogate-fuels in the RMG slack channel I thought I'd search the issue board. (If you want to catch my attention here then tag me @rwest!) Happy to help with the importer.
@rwest @alongd I already contacted Henry Curran: there's a lot of duplicate/multiple thermo entries. He should be working to check that and fix the thermo portion before we fully import the mechanism.
The species and kinetics, however, look ok from using the ck2yaml coverter, so one could start on the dictionary development.
Recently communicated to @mefuller by Kelly Senecal:
The C3MechV3.3.THERM file dated December 21, 2021 contained duplicate species entries. This file has been updated to remove the duplicate entries. Results obtained using the original file should not have been affected. However, we recommend re-downloading C3MechV3.3 to obtain the clean C3MechV3.3.THERM file to use going forward.