Salting-out effects by pressure-corrected 3D-RISM

Misin, Maksim and Vainikka, Petteri A. and Fedorov, Maxim V. and Palmer, David S. (2016) Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics. ISSN 0021-9606 (In Press)

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    In this paper, we demonstrate that using a pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+) one can accurately predict salting-out (Setschenow's) constants for a wide range of organic compounds in aqueous solutions of NaCl. The approach, based on classical molecular force fields, offers an alternative to more heavily parametrized methods.