Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials
LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 054102 (2018).
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 phenan-threne, 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. Published by AIP Publishing.
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