Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.
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Publication Date
2018-08-07Journal Title
J Chem Phys
ISSN
0021-9606
Publisher
AIP Publishing
Volume
149
Issue
5
Pages
054102
Language
eng
Type
Article
Physical Medium
Print
Metadata
Show full item recordCitation
Li, L., Totton, T., & Frenkel, D. (2018). Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.. J Chem Phys, 149 (5), 054102. https://doi.org/10.1063/1.5040366
Abstract
The solubility of a crystalline material can be estimated from the absolute free energy of the solid and the excess solvation free energy. In the earlier work, we presented a general-purpose molecular-dynamics-based methodology enabling solubility predictions of crystalline compounds, yielding accurate estimates of the aqueous solubilities of naphthalene at various pressures and temperatures. In the present work, we investigate a number of prototypical complex materials, including phenanthrene, calcite, and aragonite over a range of temperatures and pressures. Our results provide stronger evidence for the power of the methodology for universal solubility predictions.
Sponsorship
BP International Centre for Advanced Materials (BP-ICAM)
Identifiers
External DOI: https://doi.org/10.1063/1.5040366
This record's URL: https://www.repository.cam.ac.uk/handle/1810/284437
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