[OLD] Adding basis species (Redox)

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From: Elias Rosen

Subject: Adding basis species (Redox)

I am trying to use GWB to investigate carbon dioxide sequestration via mineral carbonation. In the process under consideration, two organic acids (citrate and edta) are employed to dissolve chrysotile. I have added these species to the thermo.com.v8.r6+ data set, using Citrate 3- and EDTA 4- as basis species, and including the various protonations and complexations of these species within the aqueous complexes section of the database. The lines added to the database are attached to this message. React will read the database, and I can use this altered database to model systems that include EDTA, but as soon as I specify a concentration for citrate I receive the following error message:

React stop: def_basis: add_basis failed

-- Hit any key to quit React

Being a new user of GWB, I am not familiar with this error and I have been unable to locate it within the manual or online help. It appears that both acids have been included using the same formatting, and without knowing what this error refers to I have been unable to resolve this problem. Does this look familiar to anyone?

 

From: Craig Bethke

Subject: Re: Adding basis species (Redux)

Thanks for supplying me with the exact thermo dataset you are using. When I load this file, I see React data thermo.com.v8.r6+.citrate.dat

Reading thermodynamic data from:

C:Usersbethkethermo.com.v8.r6+.citrate.dat

Warning: Expected “H2O� as first basis entry.

Read data for 1796 aqueous species, 1122 minerals, and 93 gases.

As the warning message suggests, H2O needs to be the first basis entry in the dataset (see p. 201 in the User's Guide). After I moved your citrate and EDTA entries to after the entry for H2O, the program seems to work fine.