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Showing results for tags 'pitzer model'.
Hello, I have encountered an issue when running the react code I can't explain. For my research I need to run evaporation simulations well below the freezing point of pure liquid water. Therefore, I designed an extension of the Thermo_phrqpitz database down to -80oC (60, 40, 20, 0, -20, -40, -60 and -80oC). I added numerous minerals and aqueous species along with their pitzer parameters, from recent literature publications. However, when I run the code, I encounter a sudden jump in water activity between 239 and 239.1 K, which I can't explain in any way. This jump affects the water activi
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 microbia