Journal article
Progress in aqueous solution modelling: Better data and better interfaces
Journal of Solution Chemistry, Vol.48(7), pp.1066-1078
2019
Abstract
The Joint Expert Speciation System (JESS) is presently the world’s largest single source of thermodynamic information about aqueous electrolyte solutions. Comprehensive and up-to-date thermodynamic models undoubtedly require such large databases but size alone, without well-designed data structures and good data assessment procedures, is insufficient. Computer databases are not like tables in a book; they should be constantly evolving, easy to search and specifically designed for processing by large-scale, automated facilities, including tests for careless errors and internal consistency. The maxim ‘garbage in, garbage out’ is today even more relevant than ever: without expert analysis and critical judgement, limitless storage capacity and computational power are likely just to add confusion rather than achieve meaningful insights into chemical problems. Several examples are provided to demonstrate the application of new methodologies to problems of differing size and complexity including harmonization of aqueous reaction equilibrium constants for more than 50,000 chemical species, systematic critical assessment of the thermophysical properties of aqueous glycine and its solid–liquid equilibria over wide ranges of temperature and pressure, and development of standalone programs for users lacking training in chemical speciation problems. Extension of these methods to new applications is discussed.
Details
- Title
- Progress in aqueous solution modelling: Better data and better interfaces
- Authors/Creators
- D. Rowland (Author/Creator)P.M. May (Author/Creator)
- Publication Details
- Journal of Solution Chemistry, Vol.48(7), pp.1066-1078
- Publisher
- Springer Netherlands
- Identifiers
- 991005545183107891
- Copyright
- © 2019 Springer Science+Business Media, LLC, part of Springer Nature
- Murdoch Affiliation
- Chemistry and Physics
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- Citation topics
- 2 Chemistry
- 2.89 Ionic, Molecular & Complex Liquids
- 2.89.462 Excess Molar Volumes
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry