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.
| Original language | English |
|---|---|
| Journal | Journal of Solution Chemistry |
| DOIs | |
| Publication status | E-pub ahead of print - 26 Apr 2019 |
Fingerprint
Cite this
}
Progress in aqueous solution modelling : better data and better interfaces. / Rowland, Darren; May, Peter M.
In: Journal of Solution Chemistry, 26.04.2019.Research output: Contribution to journal › Review article
TY - JOUR
T1 - Progress in aqueous solution modelling
T2 - better data and better interfaces
AU - Rowland, Darren
AU - May, Peter M.
PY - 2019/4/26
Y1 - 2019/4/26
N2 - 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.
AB - 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.
KW - Activity coefficients
KW - Aqueous electrolyte
KW - Chemical speciation
KW - Physicochemical properties
KW - Solubility
KW - Thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=85065120300&partnerID=8YFLogxK
U2 - 10.1007/s10953-019-00871-5
DO - 10.1007/s10953-019-00871-5
M3 - Review article
JO - Journal of Solution Chemistry
JF - Journal of Solution Chemistry
SN - 0095-9782
ER -