RMG-database

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The trees for the following reaction families are fitted using Matt's code: - HO2_Elimination_from_PeroxyRadical - 1+2_Cycloaddition - 1,2-Birad_to_alkene - 1,2_Insertion_CO - 1,2_Insertion_carbene (this family will be affected by Halogen Kinetics,...

yunsiechung

Tree gen SubstitutionS

1

Autogenerated tree for SubstitutionS family. DB tests pass for first commit where we change the logic nodes and setup the reverse map. fails after the tree is generated, with the...

ChrisBNEU

C3MechV3.3

8

I think we should make a library for C3MechV3.3 (surrogate fuels): https://doi.org/10.1016/j.jaecs.2021.100043

alongd

Issues in the `XY_Addition_MultipleBond` training data and corresponding libraries

3

Hey David @davidfarinajr , During the hackathon (Mar 28, 2022), we found that the training data in the reaction family `XY_Addition_MultipleBond` has no `Tmin` and `Tmax` data, which is partially...

xiaoruiDong

Generated tree for Birad_R_Recombination

1

sevyharris

Tree gen - Singlet Carbene Intra disproportionation

1

Tree generated as directed in RMG developer hours. (1) Ran BM notebook (2) added tree gen parameters (set autoGenerated = True, added reactantNum and productNum)

jonwzheng

https://rmg.mit.edu/database/molecule/multiplicity%203%0A1%20O%20u1%20p2%20c0%20%7B3%2CS%7D%0A2%20O%20u1%20p2%20c0%20%7B3%2CS%7D%0A3%20C%20u0%20p0%20c0%20%7B1%2CS%7D%20%7B2%2CS%7D%20%7B4%2CS%7D%20%7B5%2CS%7D%0A4%20H%20u0%20p0%20c0%20%7B3%2CS%7D%0A5%20H%20u0%20p0%20c0%20%7B3%2CS%7D%0A Anyone have experience with this molecule (`[O]C[O]`) 😆. RMG added in to my model through Pdep networks and my methane laminar flame speed for equivalence ratio of 1.2 went...

davidfarinajr

replaces https://github.com/ReactionMechanismGenerator/RMG-database/pull/515

davidfarinajr

Halogen training reactions

14

added training reactions from halogen kinetic models include NIST HFC and 2-BTP/CF3Br mech and Westmoreland YF mech. Also corrected CH3 in disproportionation training twin with https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2135

davidfarinajr

O=C=C=C=O thermo

4

Thermo group additivity estimation for `O=C=C=C=O` (https://rmg.mit.edu/database/thermo/molecule/1%20O%20u0%20p2%20c0%20%7B2,D%7D%0A2%20C%20u0%20p0%20c0%20%7B1,D%7D%20%7B3,D%7D%0A3%20C%20u0%20p0%20c0%20%7B2,D%7D%20%7B4,D%7D%0A4%20C%20u0%20p0%20c0%20%7B3,D%7D%20%7B5,D%7D%0A5%20O%20u0%20p2%20c0%20%7B4,D%7D%0A) is significantly off from ATcT (https://atct.anl.gov/Thermochemical%20Data/version%201.122p/species/?species_number=279). H298 from GAV is +34 kcal/mol and ATcT H298 is -22 kcal/mol. We can add `O=C=C=C=O` to...

davidfarinajr