MEEM Posted September 14, 2010 Share Posted September 14, 2010 Hello, I'm trying to run multiple saturation index analyses for the first time in SpecE8 in version 7.0. I've managed to adapt the calcite example to work for my data and it will run (Jarosite script attached), however the mineral SIs reported in the ouput file are different than those calculated if I manually input the data into SpecE8 (jarosite basis attached). The differences are small if I run the model at 25 C, but become very significant at T=50. Can anyone point me towards a solution or explanation? Many thanks! Megan Jarosite Script.sp8 jarosite basis.sp8 Link to comment Share on other sites More sharing options...
Tom Meuzelaar Posted September 14, 2010 Share Posted September 14, 2010 Hello, I'm trying to run multiple saturation index analyses for the first time in SpecE8 in version 7.0. I've managed to adapt the calcite example to work for my data and it will run (Jarosite script attached), however the mineral SIs reported in the ouput file are different than those calculated if I manually input the data into SpecE8 (jarosite basis attached). The differences are small if I run the model at 25 C, but become very significant at T=50. Can anyone point me towards a solution or explanation? Many thanks! Megan Hi Meghan: Your jarosite script calls 'jarosite.txt' as input file- would you mind attaching this? Regards, Tom Meuzelaar RockWare, Inc. Link to comment Share on other sites More sharing options...
MEEM Posted September 15, 2010 Author Share Posted September 15, 2010 Here is the Jarosite.text input file (attached) Jarosite.txt Link to comment Share on other sites More sharing options...
Tom Meuzelaar Posted September 16, 2010 Share Posted September 16, 2010 Here is the Jarosite.text input file (attached) Hi Meghan: I believe the problem is that the default concentration units for the Tcl script input files are mg/kg (see the Multiple Analyses appendix in the v7 Reference manual). So you'll need to convert. Let me know if that resolves the issue. Regards, Tom Link to comment Share on other sites More sharing options...
MEEM Posted September 16, 2010 Author Share Posted September 16, 2010 Tom- Tom, thanks for catching the units error. I fixed the script (attached below) to read the values as molal and that greatly improves the situation, but the values produced manually still do not replicate the values reported via the script. For example, the "manual" model yields Hematite 3.7604s/sat Goethite 1.3588s/sat Jarosite-K -2.5521 Fe(OH)3(ppd) -2.7895 While the script yields Hematite 3.187 Goethite 1.072 Jarosite-K -3.295 Fe(OH)3(ppd) -3.077 For the first set of conditions in the jarosite.txt file. Any ideas?? Jarosite Script 2.sp8 Link to comment Share on other sites More sharing options...
Tom Meuzelaar Posted September 16, 2010 Share Posted September 16, 2010 Hi Meghan: Your single script does not balance for charge, while your Tcl script does. If you remove the line... balance on Cl- ..from the Tcl script, the output matches that of the initial script. Regards, Tom Meuzelaar RockWare, Inc. Link to comment Share on other sites More sharing options...
MEEM Posted September 17, 2010 Author Share Posted September 17, 2010 Thanks- mystery solved! Link to comment Share on other sites More sharing options...
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