AlisonK Posted January 26, 2012 Share Posted January 26, 2012 Hello, I am using the LLNL thermodynamic database and attempting to add a new species under the redox species. Specifically I'd like to add zero-valent aqueous sulfur, which I am calling Szero. When I add this, and attempt to open the database in Rxn, I receive the following error message: "mole wt. for Szero is bad (read_data). Expected = 32.066 Calculated = -31.932" I did make sure to increase the number of redox species in the database by one, and have tried different names for the new species, different placement in the list of redox species, etc. Here are the lines I have added to the database: Szero charge= 0.0 ion size= 4.0 A mole wt.= 32.066 g 4 species in reaction -3.5000 O2(aq) -1.0000 H2O 2.0000 H+ 1.0000 SO4-- 500.0000 133.5394 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 2011couture * delG0f = -124.900 kcal/mol * delH0f = -155.000 kcal/mol * S0PrTr = 16.000 cal/(mol*K) Note that the log K value is not correct; it's a placeholder for now. But I don't think that's the source of my problem. Any help anyone has would be deeply appreciated! Alison Quote Link to comment Share on other sites More sharing options...
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