Tom Meuzelaar Posted May 9, 2008 Share Posted May 9, 2008 [admin note: this post represents recovered forum content after a critical hard drive failure - it is not in it's original form] >>>>>>>>>> Dec 10 2007, 10:52 PM G'day, I am very rusty on my GWB, but was hoping to use it to calculate some equilibrium sulfur isotopic compositions. reading the manuals, I am unsure whether I should be using RXN or REACT. My basic task is calculating the isotopic composition of different aqueous sulfur species across an FO2-pH diagram at T=300, by specifiying the bulk sulfur value. Is this feasible? I would love an example recipe, if there is one out there. Thanks. >>>>>>>>>> Dec 11 2007, 12:48 PM Hi: Equilibrium table isotope fractionation calculations can be done using the React module. As a starter, I highly recommend looking at the "Fraction of stable isotopes" section starting on p. 26 in the GWB Reaction Modeling Guide (PDF). p. 27-28 gives an example that has some similarity to the system you are modeling. To address your problem specifically, I'd recommend creating an initial system in equilibrium with a sulfur phase, and then adding a sliding oxygen fugacity or pH reaction path model, so that you can study the changes in sulfur isotopic composition over those composition gradients. Regards, Tom Meuzelaar RockWare, Inc. Quote Link to comment Share on other sites More sharing options...
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