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Error with secondary species not found in thermodynamic database

Hello I am trying to run a TOUGHREACT simutlaion and everything is fine up until it reads the thermodynamic database. I get this error:  "Error: The defined secondary species:    al(oh)2+  is not found in the database" and when I comment it out it proceeds to say the next element is also not found in the database. When they are. The problem 5 example uses "al(oh)2+" and I try using TherAkin10, but it works for problem 5 but not for mine any advice?

3 replies

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    • Daniel_Ciraula
    • 5 mths ago
    • Reported - view

    Hi Blazej, were you able to find a solution to this problem? I am having a similar issue but with recognizing SiO2(aq) as a primary species from the carbfix database (https://github.com/Carbfix/carbfix.dat).

    Strangely, SiO2(aq) is recognized as a primary species when using the TherAkin10 database, so it doesn't seem to be an issue with the chemical.inp file. Thanks!

      • TOUGHREACT Developer
      • Eric_Sonnenthal
      • 5 mths ago
      • Reported - view

      Hi  - In some databases H4SiO4 or H4SiO4(aq) is the primary species. This is equivalent to SiO2(aq) but of course involves 2H2O, and the mass is different. Also, some databases use Al+3 and others AlO2-. Many secondary species are not every database. If you switch databases, then you need to check that your primary and secondary species are in the database. If not, then change the primary species and allow TOUGHREACT to pick the secondary species.  Also, primary and secondary species can be switched using the kswitch program, for example Al+3 for AlO2-, or Fe+2 for Fe+3, etc.

      • Daniel_Ciraula
      • 5 mths ago
      • Reported - view

      Hi  , thank you for the quick response and explanation. I have found and fixed the error, which was in the thermodynamic database. If a primary species is repeated in the database, it causes an error recognizing other primary species listed in the chemical.inp. In the carbfix database, 'B(OH)3(aq)' was repeated. Removing the repeat fixed the issue recognizing SiO2(aq),

      'Al+3'                              3.33  3.00     26.982
      'HCO3-'                             2.10 -1.00     61.001
      'B(OH)3(aq)'                        0.00  0.00     61.817
      'B(OH)3(aq)'                        0.00  0.00     61.817
      'CH4(aq)'                           0.00  0.00     16.043
      'C2H6(aq)'                          0.00  0.00     30.069

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  • 5 mths agoLast active
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