ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Question about C2H4+O_Klipp2017 library
@xiaoruiDong is already working on this.
Since Sep 28, 2020.
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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:
- C2H4 + O <=> C2H3 + OH
- C2H4 + O <=> CH4 + CO
- 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 + HCOis actuallyC2H4 + 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 usingC2H4+O_Klipp2017family, 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.
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