RMG-database

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v4 June 2019 Training reaction fixing hackathon

1

Hackathon had two objectives: 1. Remove unreasonable high rates that prevented us from setting a bounds on rates within each family for filtering. If the literature source is considered reliable...

ajocher

Pt vlachos kinetics

2

An alternative reaction library for methane on Platinum. Forward reaction rate data is from A. B. Mhadeswar and D.G. Vlachos. Ind. Eng. Chem. Res. 2007, 46, 5310-5324.

kblondal

Fix labels for H_Abstraction and Disproportionation.

mjohnson541

Creation of an RMGC2 seed mechanism

15

New C2 chemistry seed based on Klippenstein_Glarborg2016 adding in rates from C2H4+O_Klipp2017 and other individual important rates. In addition to the rates in the above libraries I updated the rate...

mjohnson541

Friends, It seems that in the Intra_R_Add_Endocyclic kinetic family you can bump into structures that cause RMG to crash. It seems like this should go to the top node even...

rgillis8

When parsing the output file with Cantera it warns: ``` **** WARNING **** For species HOCHO(61), discontinuity in h/RT detected at Tmid = 1000 Value computed using low-temperature polynomial: -40.3604...

ajuluc

Suggestion: put chemdraw files within each reaction family

1

Rather than have that top level folder `/families` containing a multi-page chemdraw and pdf file showing all the reaction families, how about have a small picture (chemdraw, pdf, maybe png)...

rwest

Library duplicate reactions not of Arrhenius and PDepArrhenius type

2

Loading the entire kinetic library database results in several warnings of: `Warning: Only Arrhenius and PDepArrhenius kinetics supported for duplicate reactions.` For the following libraries: - NOx2018 - JetSurF1.0 -...

alongd

Going back to H/O kinetics

2

We should consider the H/O kinetics [summarized by Williams in 2014](https://www.sciencedirect.com/science/article/pii/S0360128513000518?via%3Dihub). At least by year its more updated than the Burke Klippenstein library we currently have (2012). Perhaps we should...

alongd

We currently forbid many H-abstraction reactions which are disproportionation, such as: `OH + C2H5 = H2O + birad-C2H4` But we don't forbid the similar cases involving multiple bonds:  ...

alongd