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Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Li, Lunna 
Totton, Tim 

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.

Description

Keywords

0306 Physical Chemistry (incl. Structural), 0303 Macromolecular and Materials Chemistry

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

149

Publisher

AIP Publishing
Sponsorship
BP International Centre for Advanced Materials (BP-ICAM)