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Database of chemical reactions designed to achieve thermodynamic consistency automatically
Journal article   Peer reviewed

Database of chemical reactions designed to achieve thermodynamic consistency automatically

P.M. May and K. Murray
Journal of Chemical & Engineering Data, Vol.46(5), pp.1035-1040
2001
DOI: https://doi.org/10.1021/je000246j
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Abstract

The development of a large database, and associated computer software, for thermodynamic parameters of chemical reactions in aqueous solution is described. The aim has been to tackle some of the uncertainties that currently restrict the chemical modeling of aqueous, multicomponent mixtures. A computer package is now available that can be informed progressively of new experimental data, critical data evaluations, and established chemical trends so that sound and up-to-date thermodynamic calculations can be quickly and conveniently performed. This has been accomplished by storing a large amount of (inherently inconsistent) chemical data from the literature and, from this, producing a consistent set of mass balance equations by automatic means. The basis of the chemical and numerical judgments made during this process is briefly outlined. The criteria for selection of the best thermodynamic values and of the best linear combinations of reactions are given particular attention.

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98 Times Cited - Web of Science

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Collaboration types
International collaboration
Citation topics
2 Chemistry
2.22 Inorganic & Nuclear Chemistry
2.22.1278 Stability Constants
Web Of Science research areas
Chemistry, Multidisciplinary
Engineering, Chemical
Thermodynamics
ESI research areas
Chemistry
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