Throwing error when execute the specE8 command for some species with converions

[Delli Babu]

Not executable the commands for below species in SpecE8.

 

 

Please provide the commands for above species, not able to find out in given GWBCommands pdf document.

It's an emergency for us to implement with these species.

[Jia Wang]

Hello,

Your commands to set concentrations are correct but in order to specify the bulk concentrations of a redox species in system directly, you need to first decouple it from its basis species. In GSS, when you add a redox species to the spreadsheet, the program automatically decouples the redox species from the basis species when performing calculations. The command that you need is the 'decouple', you can find it in the SpecE8 section of the Command Reference.

Typically in geochemical databases, species of one oxdiation is chosen as a basis species and the other species of the same element but in a different oxidation state is formed by balancing a redox reaction. Please see the GWB Essentials Guide section 2.4 Redox couples for a thorough explanation on how various redox species are set up in the software. If you need to decouple redox equilibrium between different oxidation states, please see section 7.3 Redox disequilibrium in the same user guide.

Additionally, you can always use the "launch" feature to set the composition in a SpecE8 instance. When launching, the program will automatically create a SpecE8 input file and save it in the working directory. You can open the file in a text editor to see the commands used to configure that SpecE8 input file. More information on launching can be found in section 3.5 Launching SpecE8 and React in the Essentials User Guide.

Hope this helps,
Jia Wang
Aqueous Solutions LLC