ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

Question about C2H4+O_Klipp2017 library

Open
#441 4 comments 0 reactions 1 assignee View on GitHub

@xiaoruiDong is already working on this.

Since Sep 28, 2020.

Dominant language
Python
Stars
127
Forks
160
Avg merge
6d 2h
Merged PRs (30d)
2

Description

This is a library I previously used in the model generation, but some analyses make me reconsider this choice. The general question is how we should use this library?

Here are some preliminary investigation and thoughts:

This reaction library is compiled according to http://dx.doi.org/10.1016/j.proci.2016.06.053. The pathways in the paper are calculated by QM with decent LoT. However,

  • There are 3 reactions have really rough estimations:
  1. C2H4 + O <=> C2H3 + OH
  2. C2H4 + O <=> CH4 + CO
  3. C2H4 + O <=> C2H2 + H2O
    These reactions have a small contribution to the total C2H4 + O flux, thus they are not well studied in the paper, and Alon simply assigned 1e7 cm^3/(mol*s) when creating this library. We may not want to use these values.
    For reaction 1, slightly better value can be found in other libraries / the training reactions, which is calculated by TST theory from a 1987 paper.
    For reaction 2 and 3, no other values cannot be found in the RMG database (since they are not elementary reactions)
  • More problematically, rates contained are 'rates of channels' instead of 'rates of elementary reactions' (except C2H4 + O <=> C2H3 + OH). Despite whether used as a seed mechanism or a reaction library, it will always introduce duplicated pathways.
    For example:
    C2H4 + O <=> CH3 + HCO is actually C2H4 + O <=> [CH2]CH2[O] <=> CH3[CH][O] <=> CH3 + HCO. Those intermediate steps can be found by RMG, though rate coefficients are just rate-rule estimations. When using C2H4+O_Klipp2017 family, we will have a stepwise pathway and an overall reaction simultaneously in the mechanism, and double count the overall flux. (Note, it's not like stepwise+well-skipping reactions). Other reactions suffer from the same issue.

My thought is that we probably should stop using this library. Maybe even remove it, to avoid people accidentally use this library. Happy to hear other people's opinions.

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.