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Inconsistencies in Act2


tyler
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While using the Act2 program, I was modeling UO2++ behavior at varying pH's and phosphate concentrations. I noticed on of the plots looked odd, only one species showed up on the graph. We've had something like this happen on a different computer and concluded the problem was a computer error because we compared it to an earlier saved script of the same basis. So I tried to recreate the same script, however both scripts showed the same basis but totally different graphs. I made sure to even check redox couples, and suppressed materials, etc. The databases read the same: thermo.com.v8.r6+.dat, under the preferences, but when I read the file properties, one reads thermo.dat and the other is the one mentioned above.

 

The first script is the earlier correct one, the second is the one with the disparity.

 

 

Thanks again for your help

Eh 0.5 HPO4.ac2

confused.ac2

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While using the Act2 program, I was modeling UO2++ behavior at varying pH's and phosphate concentrations. I noticed on of the plots looked odd, only one species showed up on the graph. We've had something like this happen on a different computer and concluded the problem was a computer error because we compared it to an earlier saved script of the same basis. So I tried to recreate the same script, however both scripts showed the same basis but totally different graphs. I made sure to even check redox couples, and suppressed materials, etc. The databases read the same: thermo.com.v8.r6+.dat, under the preferences, but when I read the file properties, one reads thermo.dat and the other is the one mentioned above.

 

The first script is the earlier correct one, the second is the one with the disparity.

 

 

Thanks again for your help

 

Hello:

 

You can always look at your scripts in a text editor (ie. Notepad) to see how they differ. The main difference between the two scripts you sent me is that one (confused.ac2) is using the LLNL default database (thermo.dat), while the other (Eh 0.5 HPO4.ac2) is using the extended LLNL database (thermo.com.v8.r6+.dat). The number of uranium species, and the log K values are not the same between the two databases, thus your graphs are different.

 

Hope that helps,

 

Tom Meuzelaar

RockWare, Inc.

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