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

TALANTA

卷:81

Article

May, Peter M.¹  Rowland, Darren¹  Koenigsberger, Erich¹  Hefter, Glenn¹ 

[1] Murdoch Univ, Sch Chem & Math Sci, Murdoch, WA 6150, Australia

关键词: Aquatic chemistry;    Chemical species;    Physicochemical properties;    Water activity;    Heat capacities;    Densities;   

DOI  :  10.1016/j.talanta.2009.11.049

来源: Elsevier

【 摘 要 】

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. (C) 2009 Elsevier B.V. All rights reserved.

【 授权许可】

Free