Salting-out effects by pressure-corrected 3D-RISM
- 15 November 2016
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 145 (19) , 194501
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.Keywords
Funding Information
- Engineering and Physical Sciences Research Council (EP/K000586/1)
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