Alero
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Posts posted by Alero
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Hi Jia, can I edit the Phrqpitz database to include acetate and formate? I've been getting an invalid file error message after I input the virial coefficients.
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My question is two-fold:
1. Can I modify the phrqpitz.tdat database to include acetate and formate with limited data on virial coefficients for cation-anion or anion-anion interactions?
2. There is obvious discrepancy in species activities when I use GSS with phrqpitz.tdat versus V8 R6.tdat, and of course the absence of acetate and formate from the phrqpitz.tdat database means I cannot calculate the activities or reaction paths of these species using phrqpitz.tdat in React. Can I import data calculated using phrqpitz.tdat in GSS into React and then use V8 R6.tdat to simulate microbial metabolism and growth for the same set of data?
Anticipating your response.
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Hello,
Is it possible to generate geochemical models of photoelectrochemical reactions in an aqueous system using GWB? A typical chemical equation for one reaction is:
Cl- + 4H2O + 8h+ = ClO4- + 8H+
where h+ = positively charged hole (not proton (H+)) generated upon the illumination of a semiconducting mineral
I have tried to modify the thermo database (add h+ as a new species, copy and modify the electron panel) but I end up with charge or reaction imbalance when I run the model - one reason being that h+ does not have a mass. Also, apart from chloride and perchlorate, the reactions I am considering include other oxychlorine species like chlorite and chlorate.
Alero Gure
Microbial metabolism in brines using GWB React - phrqpitz.tdat Vs. V8 R6.tdat
in Rxn, Act2 and Tact2
Posted
Thank you, Jia. The solutions I'm working with have ionic strengths as high as 5-6 molal, hence the need for Phrqpitz.tdat. I'll keep in mind your comment on the virial coefficients and under what experimental conditions they were derived.
Alero