Chemplugin: Redox couples

[JohanFourie]

Hi Jia

I am playing around with redox couples in chemplugin.

See the attached dummy code.

 

The Fe+++ is decoupled but 

1) does the model read the specified kinetic rate? Did I wrote it correctly? Looks like there are 2 escape characters........

cp.Config("kinetic redox-1 rxn = \" Fe++ + H+ + .25 O2(aq) -> Fe+++ + .5 H2O \" rate_con = 1e-12 mpower(Fe++) = 1 mpower(O2(aq)) = 1 apower(OH-) = 2  ") 
 

2) It does not want to report Eh(Fe+++/Fe++). Probably because it didnt read the kinetic rate? Do I call it correctly below?

cpReport1('Eh(Fe+++/Fe++)')

 

I run it in Ipython in Spyder. I use thermo.com.v8.r6

 

Thanks!

Johan

 

 

JF_model_redox_to_GWB.py

[Jia Wang]

Hello Johan,

I think your rate law is ok when I tried to read in the script with a different dataset. However, I think your command for report Eh(Fe+++/Fe++) is not quite right. For the Nernst Eh value of a redox pair, you would want to use the keyword "Eh" followed by the arguments "couples" and the name of the couple exactly as shown from the report ('couples') command enclosed in double quotes. For example, to retrieve the Nernst Eh value for the redox pair Fe+++/Fe++, it'll be like this:

cp.Report1('Eh couples "Fe+++ /Fe++ "')

For a more detailed list of keywords and arguments accepted by the report command, please refer to the Appendix: Report Function section in the ChemPlugin User Guide. 

Hope this helps,
Jia Wang
Aqueous Solutions LLC

[JohanFourie]

Thanks Jia, it works! (my rate is far too low btw)

Thanks for your quick response!