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Species swap for e-


aslowey
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In a React simulation, where I swapped in e- for O2(aq) and set the Eh to 0.05 V, e- is "removed" from the "basis vector," and TcO4- is swapped in for e-. Does anyone understand why this is happening and what to do to correct it?

 

The React setup file and database are attached.

 

Thank you.

Tc_Fe_dtpa.rea

thermo_wDTPA.dat

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Hi,

 

This is not an error, but part of the solution procedure. The Eh you specify is used to constrain the initial system, but as the reaction path progresses the program may need to adapt the Basis to match the current system. Try browsing through Chapter 5. Changing the basis and Chapter 6. Equilibrium models of natural waters (specifically section 6.1.4) in the Geochemical and Biogeochemical Reaction Modeling text for more on Basis swapping.

 

If the oxidation state of the system you are trying to model is controlled in some way, and you are concerned that the Eh changes over the course your simulation, perhaps you should set a fixed Eh path.

 

Hope this helps,

 

Brian Farrell

Aqueous Solutions LLC

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