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Thermodynamic dataset that includes Cu 2+ oxidation state


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Hi everyone,

I am trying to use spec8 to calculate if I need to worry about iron and copper phosphate precipitates in some anaerobic culture medium. The copper added to the culture medium is in the 2+ oxidation state but the basis module only includes Cu + under the default settings. Is there another thermodynamic database that includes Cu 2+ as an option?

The other ions I will need to include are Fe 2+, SO4 2-, Cl-, Na+, Ca 2+, Mg 2+, K+, and HPO4 -

Any suggestions for how to get around this would be appreciated!

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Hello John,

The default thermodynamic database used in The GWB is thermo.tdat, a compilation of thermo data from the Lawrence Livermore National Laboratory. There are many other databases included with the GWB installation. You can find all of them in the Gtdata subfolder where you installed The GWB on your machine. One that you might be particularly interested in for your work is thermo.com.V8.R6+. This dataset is an expanded variant of thermo.tdat, containing many organic species and radionuclides. The Cu2+ species is included as a basis species in this dataset. You can also add entries to the dataset based on literature values using TEdit or a simple text editor. If you would like more information regarding thermo datasets and TEdit, a good place to get started would be in sections 2.3 Thermodynamic Datasets and 9 Using TEdit in the GWB Essentials User Guide. 

Hope this helps,
Jia Wang

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