ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py

Negative rate coefficient at 500 K in Klippenstein_Glarborg2016 library

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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

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First steps

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  4. 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

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