Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.
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Peer-reviewed
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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.
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Keywords
0306 Physical Chemistry (incl. Structural), 0303 Macromolecular and Materials Chemistry
Journal Title
J Chem Phys
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Journal ISSN
0021-9606
1089-7690
1089-7690
Volume Title
149
Publisher
AIP Publishing
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BP International Centre for Advanced Materials (BP-ICAM)