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

J Chem Phys. 2016 Nov 21;145(19):194501. doi: 10.1063/1.4966973.

Abstract

We demonstrate that using a pressure corrected three-dimensional reference interaction site model 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.