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

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

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)
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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. Published by AIP Publishing.

Original languageEnglish
Article number194501
Number of pages6
JournalJournal of Chemical Physics
Volume145
Issue number19
DOIs
Publication statusPublished - 21-Nov-2016

Keywords

  • POLYCYCLIC AROMATIC-HYDROCARBONS
  • SOLVATION-FREE-ENERGY
  • INTEGRAL-EQUATION
  • AQUEOUS-SOLUTIONS
  • OSMOTIC COEFFICIENTS
  • MOLECULAR-DYNAMICS
  • ORGANIC-COMPOUNDS
  • WATER
  • MODEL
  • IONS

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