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adding organic compounds to list


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Im trying to calculate speciation in an aqueous solution that contains a couple of organic molecules (apart from various salts and trace metals): NaEDTA (C10H16N2O8) and Tris (C4H11NO3). I cannot find these on the list of compounds in SpecE8. Any thoughts or recommendations? Thanks!

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Adding these species will be easy enough, but you'll need to search the literature for reactions (and log K values) between those species and the Basis species (HCO3-, H+, O2(aq), NO3-, and H2O in thermo.dat), Redox species, or Aqueous species in your GWB dataset. Take a look at thermo.com.v8.r6+, thermo_minteq, thermo+Benzene, and thermo+Lactate for different examples of how organic species are added to datasets. The Minteq dataset, you'll notice, has many organic compounds designated as Basis species, while in the others they are added under Redox species. Your application (and the nature of redox equilibrium/ disequilibrium) should dictate your choices.


The rules you'll need to follow when modifying thermodynamic datasets can be found in the Appendix to the GWB Reference Manual.



Brian Farrell

Aqueous Solutions LLC

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