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.
|Journal||Journal of Chemical Physics|
|Publication status||Accepted/In press - 20 Oct 2016|
- pressure corrected three-dimensional reference interaction site model
- force field parameters
- chemical physics