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Modifications to thermo database

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We have made several modifications to the thermo database, specifically to carbon and nitrogen, and are now having trouble with getting it to work. We changed the basis species to CO(aq) and NO(aq) and then redefined various redox couples, aqueous species and gases. However, when we now try to run a model in REACT, for example, and we add anything to do with redox reactions, an error message appears saying that the model did not converge. Our modified database is attached. If anyone can spot a mistake, please let us know. 


thermo_StA-CES 8 (1).tdat

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  • 2 weeks later...

Hello Eva,

Taking a quick look at your thermo database, I believe the issue might be caused by the log K values for the new reactions. They seem to be either incredibly large or small values (e.g. 3984175, -4005773). I would suggest checking these values against the source and make sure that they are in the correct units. If this doesn't help, can you please attach your input file along with the modified thermo dataset so we can directly troubleshoot? 

Hope this helps,
Jia Wang

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