bine Posted February 8, 2013 Share Posted February 8, 2013 Dear support team, recently I am having trouble in calculating the solubility of Th(OH)4(am) depending on the carbonate concentration. The parameter file works well if I only include either carbonate without thorium or thorium without carbonate. If I include both I get the message "React stop: calc_hmw: max charge too large". With the help of a colleague I figured out that this is probably caused by the species Th(CO3)5(6-). I am using react version 8.0.12 and colleague using version 9 had the same problem. Do you have any idea how we can solve this issue? Thanks in advance for your help! Best regards, Christiane Th_CO3_titration.rea Quote Link to comment Share on other sites More sharing options...
Brian Farrell Posted February 8, 2013 Share Posted February 8, 2013 Hi Christiane, You are correct in that Th(CO3)5(6-) is the source of the problem. When the HMW calculations were originally coded into the GWB, it was a safe bet that species with charges of +/- 6 wouldn't be seen, but since that time the applications of the ion interaction models have expanded significantly. We'll include a fix in our next maintenance release of version 9. By the way, you might want to set a free constraint for OH-, instead of a total concentration. Regards, Brian Farrell Aqueous Solutions LLC Quote Link to comment Share on other sites More sharing options...
bine Posted February 11, 2013 Author Share Posted February 11, 2013 Dear Brian Farrell, thank you for your quick reply and for fixing this task in the next maintenance release for version 9. We`ve already been thinking about perchasing an upgrade for our version 8. The idea with the free concentration for OH- is a good one. I will try it out for my next calculations. Best regards, Christiane Quote Link to comment Share on other sites More sharing options...
Frank Bok Posted February 11, 2013 Share Posted February 11, 2013 Hi Brian et al., I'm happy to hear that you will fix this problem within the next maintenance release because I got the same problem here with a database including e.g. (UO2)3(CO3)6<6-> species. Thanks! Frank Quote Link to comment Share on other sites More sharing options...
Frank Bok Posted April 23, 2013 Share Posted April 23, 2013 Hi Brian et al., Thank you very much for fixing this bug! Actually we (the THEREDA database project, www.thereda.de) are working on our Pu/Th/Np(IV) Pitzer data release where these highly charged species are relevant. Best wishes! Frank Quote Link to comment Share on other sites More sharing options...
Brian Farrell Posted April 23, 2013 Share Posted April 23, 2013 Hi Frank, Glad to hear it's useful in your work, and to see THEREDA making new thermo datasets freely available. Cheers, Brian Quote Link to comment Share on other sites More sharing options...
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