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Thermodynamic database


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#1 foramruber

foramruber

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Posted 21 September 2017 - 12:40 AM

Hi, what information is used to compute the equilibrium constants at temperature other than 25 in the default thermo.dat file? I was looking for enthalpy data of a few aqueous complexes to do temperature correction for their formation constants, however, I couldn't find them in literature at all. I also checked all the other popular databases, including LLNL, PHREEQC, WATEQ4F,MINTEQ, and yet none of them include enthalpy data of these reactions (nor any other temperature dependent relationships). In contrast, thermo.dat actually includes temperature dependent equilibrium constants for all these reactions. How are they derived? And how reliable are they if "real" enthalpy data do not exist? (I'm pretty sure I have conducted a very thorough literature search). Thanks!


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#2 Melika Sharifi

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Posted 21 September 2017 - 10:51 AM

Dear Foramruber,

 

The thermo.dat (thermo.tdat) is the LLNL thermo database. It was compiled by Thomas Wolery, Joan Delany, Ken Jackson, James Johnson, and other members of the geochemical modeling group at Lawrence Livermore National Laboratories (LLNL). The dataset is based in large part on the SUPCRT data compilation.

 

Bests,

Melika Sharifi

Aqueous Solutions LLC


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