JESS, a Joint Expert Speciation System - IV: A large database of aqueous solution physicochemical properties with an automatic means of achieving thermodynamic consistency

May, P.M., Rowland, D., Königsberger, E. and Hefter, G. (2010) JESS, a Joint Expert Speciation System - IV: A large database of aqueous solution physicochemical properties with an automatic means of achieving thermodynamic consistency. Talanta, 81 (1-2). pp. 142-148.

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Abstract

The JESS software package, which is a widely-used tool for modelling chemical speciation in complex aqueous environments, has been extended to allow comprehensive predictions of physicochemical properties for strong electrolytes in aqueous solution. Another large database, this time of physicochemical property data, has been added to the JESS suite, along with the computational methods which automatically turn these diverse literature data into a thermodynamically-consistent calculation for water activities, densities, heat capacities, etc. Given the recent emphasis on the role of water activity in predicting electrolyte mixing behaviour, we expect that this capability will lead to major changes in the way aquatic chemistry is modelled in future.