RMG-database

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Filter crit per react family database py3

1

This pull request comes with the https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1577 pull request. It contains the Arrhenius fits and their generation notebook that are read in by RMG-Py to allow a customized filter criteria...

ajocher

Some MultiPDepArrhenius rates in libraries don't validate in Cantera

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The `NOx2018` library index = 258, label = "C2H3 + CH2O C2H4 + HCO", has a MultiPDepArrhenius rate expression that comes from (and generates) DUPLICATE sets of PLOG rates in...

rwest

R_Recombination rules too fast, again

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- Issue #353 highlighted that some R_Recombination reactions were much too fast, using the auto-generated tree. - PR #355 attempted to patch it by replacing an auto-generated Blowers Masel rate...

rwest

Add new thermo library Aromatics_1dHR

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This PR adds a new thermo library which improves upon the existing SABIC_aromatics library. It includes more species, and 1D hindered-rotor corrections have been added to all species with rotors....

mliu49

Replace an over-estimated rate rule in R_Recombination

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Don't necessarily merge this PR yet - there may be a better way to address this. We just wanted to see what would happen. To address issue https://github.com/ReactionMechanismGenerator/RMG-database/issues/353 in which...

rwest

Training Reaction Fixing

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Remove unreasonable high rates that prevented us from setting a bounds on rates within each family for filtering Remove unnecessary duplicate reactions from the database Emergent considerations: Refitting GAV estimate...

mjohnson541

The Cp contribution of the methylenecyclobutane ring correction is very negative at high T: ``` entry( index = 17, label = "methylenecyclobutane", group = """ 1 [Cs,N] u0 {2,S} {4,S}...

mliu49

Group additivity needs improvement (Dah)

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We should think of how to improve our groups. Here's an interesting example: H298 of vinoxy radical (`C=C[O]`) is 18.5 kJ/mol according to the DFT_QCI_thermo library. If we ask GAV...

alongd

Suggestions on kinetic libraries

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1. C3, Fulvene_H, C10H11, vinylCPO_H and napthalene_H have the same descriptions. Maybe Either combine them into one library or tailored descriptions and put them under a folder(like Dooley) 2. 2009_Sharma_C5H5_CH3_highP...

xiaoruiDong

Hackathon had two objectives: 1) Remove unreasonable high rates that prevented us from setting a bounds on rates within each family for filtering 2) Remove unnecessary duplicate reactions from the...

mjohnson541