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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    Abstract

    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.

    ORCID iDs

    Misin, Maksim ORCID logoORCID: https://orcid.org/0000-0002-7776-1575, Vainikka, Petteri A., Fedorov, Maxim V. and Palmer, David S. ORCID logoORCID: https://orcid.org/0000-0003-4356-9144;