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JHenkel

Thermodynamical screening

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Dear GWB community,

i am just getting started with GWB working in the field of geomicrobiology with a microbiology and marine biology background. I want to generate "fields" of gibbs free energy under varying boundary conditions for a specific redox reaction. This includes pH, Eh, temperature and different concentrations of chemical species and gases.

What i did so far:

I used SpecE8 to determine the chemical species in the aqueous solution. After that i used Rxn to define half-reactions for active redox species and calculated the gibbs free energy for each based on the activities calculated with SpecE8. 

Now comes the tricky part. How can i perform a screening e.g. starting with changing environmental Eh?

In terms of screening pH and concentrations of chemical species, do i have to change them in SpecE8 first and redefine activities in Rxn afterwards? This would create a huge amount of work, especially if several other concentrations would need to be altered as well.

Thanks in advance!  

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