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

Maksim Misin, Petteri A. Vainikka, Maxim V. Fedorov, David S. Palmer

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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.
Original languageEnglish
JournalJournal of Chemical Physics
Publication statusAccepted/In press - 20 Oct 2016

Keywords

  • pressure corrected three-dimensional reference interaction site model
  • 3D-RISM
  • force field parameters
  • solutes
  • chemical physics

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    Misin, M., Vainikka, P. A., Fedorov, M. V., & Palmer, D. S. (Accepted/In press). Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics.