Vincent Posted September 21, 2020 Share Posted September 21, 2020 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 activity, the ionic activity and therefore the saturation index, generating precipitations of minerals at much higher water activity than they should (basically from 273 down to 239, the results "make sense" but not below, the water activity is way too high). I attach a figure showing such jump in water activity for a 50/50 mol% Mg(ClO3)2 / Mg(ClO4)2. Does anyone has any idea why such jump occurs? Thank you Sincerely Vincent Water_activity_Mg_ClO3-ClO4.tif Quote Link to comment Share on other sites More sharing options...
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