ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py
Negative rate coefficient at 500 K in Klippenstein_Glarborg2016 library
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 530
- Forks
- 260
- Avg merge
- 3d 1h
- Merged PRs (30d)
- 8
Description
We are looking for reaction rate coefficients for the Klippenstein_Glaborg2016 kinetic library. The specific reaction shown below is invalid at T = 500 K and P = 100 atm.
pdep_arrhenius('CH2CHOO <=> CO2 + CH3',
[(0.01, 'atm'), 5.090000e+33, -7.95, 31290.0],
[(0.01, 'atm'), 4.200000e+122, -39.75, 43640.0],
[(0.1, 'atm'), 1.210000e+118, -33.13, 73790.0],
[(0.1, 'atm'), 1.960000e+29, -6.29, 30920.0],
[(0.316, 'atm'), 8.560000e+32, -7.21, 33550.0],
[(0.316, 'atm'), 5.100000e-66, 21.37, -11110.0],
[(1.0, 'atm'), 3.270000e+33, -7.22, 34990.0],
[(1.0, 'atm'), 1.760000e-47, 15.85, -5283.0],
[(3.16, 'atm'), 3.490000e-79, 25.01, -21020.0],
[(3.16, 'atm'), 3.820000e+32, -6.8, 35690.0],
[(10.0, 'atm'), 8.160000e+32, -6.76, 37270.0],
[(10.0, 'atm'), 4.620000e+00, 2.1, 17170.0],
[(31.6, 'atm'), 7.010000e+37, -8.06, 42200.0],
[(31.6, 'atm'), 3.490000e+14, -1.58, 26470.0],
[(100.0, 'atm'), -2.510000e+03, 1.41, 14420.0],
[(100.0, 'atm'), 4.050000e-09, 5.14, 10480.0])
# Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088)
However, when we go into the kinetic search results on the rmg website, it shows an error for reaction 6 saying :
ValueError: On entry to DGELSD parameter number 6 had an illegal value
Expected Behavior
We expect to see the 2 results in the kinetics search results for 6 to have a better understanding of the reaction rate coefficients
Installation Information
- MacOS Mojave Version 10.14.5
- Installed with source from anaconda
- RMG version information:
RMG version 2.3.0
The current git HEAD for RMG-Py is:
83ad0f24f6918975e5d803c4c1e75077b570b5f9
Fri Mar 22 12:55:16 2019 -0400
The current git HEAD for RMG-database is:
cdad234f86dad6c0c22390c7944b313ce317dd02
Fri Feb 1 11:56:09 2019 -0500
Contributor guide
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
Start with reaction 567 in the Klippenstein_Glarborg2016 kinetic library and reproduce the kinetics search at 500 K and 100 atm using the reported RMG-Py 2.3.0 environment. Trace the DGELSD ValueError for reaction 6; done means the search returns the two expected results without an error.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100