ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

CH2* replaced by CH2 for a reaction in JetSurf2.0 mechanism

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@PoojaNem is already working on this.

Since May 21, 2024.

  • #650 by @PoojaNem — open
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Description

Hello Everyone,

I am investigating the kinetic behaviour of SAF surrogates using RMG and used the JetSurf2.0 included in the RMG database to generate a mechanism for n-decane combustion in air.

In one of the reactions of JetSurf2.0 included in the RMG database, CH2* is replaced by CH2 and two reactions have been listed as one with the MultiArrhenius parameter (shown below for reference).
image

However, in the JetSurf2.0 mechanism online, two separate reactions are available for species CH2 and CH2* (image is provided below for reference).
image
Here is the link to the JetSurf2.0 mechanism I am referring to: https://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/Mech_JetSurF2.0.txt

To further verify it, I looked into JetSurf1.0 kinetic library in the RMG database. I found it identical to the web version of the mechanism (image attached below for reference) with two reactions for CH2 and CH2*.

image

It will be helpful if someone can clarify the reason behind this updation from JetSurf1.0 to JetSurf2.0. I have generated the mechanisms in RMG using current JetSurf2.0 in the database and also by modifying the reaction library as per the reaction mechanism available online. Both the mechanisms provide different laminar flame speed results.

Thank you

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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.

Research direction

Start by comparing the JetSurf2.0 reaction library entry in the RMG database with the linked online JetSurf2.0 mechanism and the JetSurf1.0 library entry. Review the linked pull request as the current work context. Done means establishing why CH2* became CH2 and resolving or documenting the discrepancy so the resulting mechanism behavior is accounted for.

Written by the indexing model from the issue text.

Assessment

Domain
databases
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
25/100

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