ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Group Additivity Values-Missing groups and Various sources
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
I am currently working on MMA (Methyl Methacrylate) oxidation mechanism generation. We noticed that RMG is calculating some of the group additivity values from different sources e.g. benson or other quantum calculations which is being problematic and not reflecting a correct thermo properties values. If they did the thermo values from one source would have been right but summation and relying on various sources gave wrong thermo properties and in some cases missing thermo groups. Such as MMA molecule and another isomers of MMA (C5H8O2)
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Research direction
Start by reproducing the thermo calculations for methyl methacrylate (MMA) and the reported C5H8O2 isomers, then trace how group additivity values are selected from Benson and quantum-calculation sources. The issue provides no file or test entry point; done should mean the affected molecules receive complete, consistent thermo group values without problematic mixing of sources.
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Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100