Designing a solubility database for reactive systems
Rowland, D., Königsberger, E. and May, P. (2014) Designing a solubility database for reactive systems. In: 16th International Symposium on Solubility Phenomena and Related Equilibrium Processes, 21 - 25 July, Karlsruhe, Germany
At the present state-of-the-art, the modelling of equilibria occurring in concentrated reactive electrolyte mixtures remains problematic: the theoretical deficiencies related to calculating the activity of species in multicomponent solutions seem unlikely to be overcome soon. However, thermodynamic data for reactive systems, e.g. solubility values, are widespread in the chemical literature and need to be better utilised.
A key challenge for storing this information is expressing the complete chemistry of a large number of potentially complicated solutions – such as phosphate and borate buffers – in a compact, and ultimately machine-processable, form. The approach taken to date (e.g. ) records only the analytical concentrations of well-defined components. We are seeking to build the data repository which will be required in future to parameterise theoretical solution chemistry frameworks estimated to involve at least five million experimental data values.
A major issue is that existing databases do not store information relating to the chemical behaviour of the solution components that is needed for processing experimental data. We find that defining all solution species and the set of allowed reactions is necessary and sufficient for describing the chemistry of the solution.
A database system implementing this design is in development building upon our existing chemical reaction  and physicochemical property  databases. Accordingly, the new database can store a vast range of properties including solubility, pH, density, mean activity coefficients and equilibrium constants. Methods to harmonise these data, which is a preliminary step prior to extracting reliable thermodynamic parameters for modelling, are described.
|Publication Type:||Conference Paper|
|Murdoch Affiliation:||School of Engineering and Information Technology|
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