ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

CH2O2 birad - super fast methane flames?

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

Description

Screen Shot 2022-02-08 at 4 30 05 PM

https://rmg.mit.edu/database/molecule/multiplicity%203%0A1%20O%20u1%20p2%20c0%20%7B3%2CS%7D%0A2%20O%20u1%20p2%20c0%20%7B3%2CS%7D%0A3%20C%20u0%20p0%20c0%20%7B1%2CS%7D%20%7B2%2CS%7D%20%7B4%2CS%7D%20%7B5%2CS%7D%0A4%20H%20u0%20p0%20c0%20%7B3%2CS%7D%0A5%20H%20u0%20p0%20c0%20%7B3%2CS%7D%0A

Anyone have experience with this molecule ([O]C[O]) 😆. RMG added in to my model through Pdep networks and my methane laminar flame speed for equivalence ratio of 1.2 went from 53 cm/s to 70 cm/s (for reference the experimental flame speed is high 30s)! I used the Klippenstein_Glarborg2016 as a seed mechanism. When I use 'FFCM1(-)', I get the same molecule in my model, but the flame speed does not shoot up.

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  3. Fork the repository and make your change on a branch.
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Research direction

Start by reproducing the methane laminar flame-speed result with the [O]C[O] species, equivalence ratio 1.2, and the Klippenstein_Glarborg2016 seed mechanism. Compare the result with FFCM1(-) and trace the Pdep-network contribution; done means the discrepancy is explained and any needed database correction is identified.

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
Needs clarification
Newbie friendliness
25/100

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