Database of Chemical Reactions Designed To Achieve Thermodynamic Consistency Automatically

• Published in: Journal of chemical and engineering data Vol. 46; no. 5; pp. 1035 - 1040
• Main Authors: May, Peter M., Murray, Kevin
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Washington, DC American Chemical Society 01-09-2001
• Subjects: Chemistry; Exact sciences and technology; General and physical chemistry; General. Nomenclature, chemical documentation, computer chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Database; Automation; Aqueous solution; Chemical reaction; Thermodynamic properties; Multicomponent mixture
• ISSN: 0021-9568; 1520-5134
• DOI: 10.1021/je000246j

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.