Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.
J Chem Phys
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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
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.
BP International Centre for Advanced Materials (BP-ICAM)
External DOI: https://doi.org/10.1063/1.5040366
This record's URL: https://www.repository.cam.ac.uk/handle/1810/284437