ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
HOCHO in Klippenstein_Glarborg2016 has discontinuous H
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Description
When parsing the output file with Cantera it warns:
**** WARNING ****
For species HOCHO(61), discontinuity in h/RT detected at Tmid = 1000
Value computed using low-temperature polynomial: -40.3604
Value computed using high-temperature polynomial: -38.1678
This came from
! Thermo library: Klippenstein_Glarborg2016
HOCHO(61) H 2C 1O 2 G 200.000 6000.000 1000.00 1
4.61383000E+00 6.44964000E-03-2.29083000E-06 3.67160000E-10-2.18737000E-14 2
-4.53303000E+04 8.47884000E-01 3.89836000E+00-3.55878000E-03 3.55205000E-05 3
-4.38500000E-08 1.71078000E-11-4.67786000E+04 7.34954000E+00 4
More generally, it might be a good idea to check all our thermo libraries for this type of error
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Research direction
Start with the HOCHO(61) entry in the Klippenstein_Glarborg2016 thermo library and reproduce the discontinuity warning using Cantera. Compare the low- and high-temperature polynomial values at 1000 K, then inspect the other thermo libraries for the same error. Done means the HOCHO data and any other identified discontinuities are corrected and no longer trigger warnings.
Written by the indexing model from the issue text.
Assessment
- Domain
- data
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100