tyler Posted June 21, 2010 Share Posted June 21, 2010 Hello, In the SpecE8 program, I incorporated all necessary compounds to be mixed in solution. However, when the program ran the simulation, an error message displayed that the residuals were too large or that *N-R didn't converge. When I played around with the constraints on the initial system, trying to balance charge, etc..., the simulation did sometimes balance but with either 200%+ error, or balanced elements which resulted in a solution mass of greater than 1X10^171kg. Quote Link to comment Share on other sites More sharing options...
Tom Meuzelaar Posted June 21, 2010 Share Posted June 21, 2010 Hello, In the SpecE8 program, I incorporated all necessary compounds to be mixed in solution. However, when the program ran the simulation, an error message displayed that the residuals were too large or that *N-R didn't converge. When I played around with the constraints on the initial system, trying to balance charge, etc..., the simulation did sometimes balance but with either 200%+ error, or balanced elements which resulted in a solution mass of greater than 1X10^171kg. Hello: Can you attach a script so I can take a look? Regards, Tom Meuzelaar RockWare, Inc. Quote Link to comment Share on other sites More sharing options...
tyler Posted June 21, 2010 Author Share Posted June 21, 2010 Hello: Can you attach a script so I can take a look? Regards, Tom Meuzelaar RockWare, Inc. Oh sorry, I just realized I didn't attach it. Here it is. SpecE8 basis 1 carbonate.sp8 Quote Link to comment Share on other sites More sharing options...
Tom Meuzelaar Posted June 21, 2010 Share Posted June 21, 2010 Oh sorry, I just realized I didn't attach it. Here it is. The trouble is that you have such a high uranium concentration (~1000 mg/kg), and it's difficult to create a model that's initially stable. A couple of things you might try: - cast your concentrations in mg/kg rather than activities - swap other U6+ species in for UO2++ The attached gets you a bit closer. Hope that helps, Tom Meuzelaar RockWare, Inc. Quote Link to comment Share on other sites More sharing options...
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