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

Misin, Maksim and Vainikka, Petteri A. and Fedorov, Maxim V. and Palmer, David S. (2016) Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics. ISSN 0021-9606 (In Press)

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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.

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• Item metadata

  Item type:	Article
  ID code:	58396
  Dates:	Date Event 20 October 2016 Published 20 October 2016 Accepted 12 October 2016 Submitted
  Subjects:	Science > Physics Science > Chemistry > Physical and theoretical chemistry
  Department:	Faculty of Science > Physics Faculty of Science > Pure and Applied Chemistry
  Depositing user:	Pure Administrator
  Date deposited:	01 Nov 2016 12:40
  Last modified:	08 Apr 2024 23:13
  Related URLs:	Journal or Publication
  URI:	https://strathprints.strath.ac.uk/id/eprint/58396