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ReactionMechanismGenerator / RMG-database

The database of chemical parameters used with Reaction Mechanism Generator
http://rmg.mit.edu/database/
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Corrected CH2 & CH2* species for reactions in JetSurF2.0 #650

Open PoojaNem opened 4 months ago

PoojaNem commented 4 months ago

This Pull Request is submitted with reference to the email communication with Prof. Alon Grinberg Dana on issue #649 . The JetSurF2.0 reaction library is corrected for the below reactions: CH2 + O <=> HCO + H CH2 + H2 <=> H + CH3 CH3 + OH <=> CH2 + H2O CH3 + CH2 <=> C2H4 + H CH4 + CH2 <=> CH3 + CH3 C2H4 + CH2 <=> aC3H5 + H MultiArrhenius kinetic type is removed from the above reactions as per the JetSurf2.0 mechanism available online (https://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/Mech_JetSurF2.0.txt)

Furthermore, the following reactions are added to the library based on the web version of the mechanism: CH3 + OH <=> CH2 + H2O CH2 + H2 <=> CH3 + H CH3 + CH2 <=> C2H4 + H C2H4 + CH2 <=> aC3H5 + H CH4 + CH2 <=> CH3 + CH3 CH2 + O <=> HCO + H

@alongd Prof. Alon Grinberg Dana, I kindly request you to review the changes and provide your feedback on the same.

JacksonBurns commented 3 months ago

Thank you for the contribution!

@alongd do you have time to look at this?