ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Possible new group in group additivity for carbon monoxide (CO)
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
The thermo of CO estimated from group additivity was found to be far off from any library values.
CHEMKIN format NASA Polynomial:
! Thermo group additivity estimation: group(Ct-CtCs) + other(R) + group(Os-CsCs) + other(R)
CO C 1O 1 G 100.000 5000.000 1703.21 1
1.17202198E+01-8.59944133E-03 2.16325054E-06 7.34485753E-10-9.92496074E-14 2
-3.76985413E+03-6.14374338E+01 3.69136982E+00-3.73141766E-03 1.01949274E-05 3
-7.23108861E-09 1.77770712E-12 9.93985228E+02-1.24713588E+01 4
As long as people specify any thermo library including CO in RMG input file, the thermo of CO can be estimated accurately. However, relying on group additivity for CO is not enough.
Should we make a new group specific for CO?
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
No file or test is named in the issue. Start by reviewing the CO group-additivity estimate and comparing it with the referenced thermo library values; done requires an agreed resolution for how CO's thermo estimate should be handled and validation against those values.
Written by the indexing model from the issue text.
Assessment
- Domain
- data, database
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100