Jump to content
Geochemist's Workbench Support Forum

Modifications to thermo database


Recommended Posts

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. 

Thanks!

thermo_StA-CES 8 (1).tdat

Link to post
Share on other sites
  • 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

Link to post
Share on other sites

Join the conversation

You can post now and register later. If you have an account, sign in now to post with your account.

Guest
Reply to this topic...

×   Pasted as rich text.   Paste as plain text instead

  Only 75 emoji are allowed.

×   Your link has been automatically embedded.   Display as a link instead

×   Your previous content has been restored.   Clear editor

×   You cannot paste images directly. Upload or insert images from URL.

Loading...
×
×
  • Create New...