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

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

Research output: Contribution to journalArticle

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

Fingerprint

organic compounds
Organic compounds
field theory (physics)
aqueous solutions
interactions

Keywords

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

Cite this

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title = "Salting-out effects by pressure-corrected 3D-RISM",
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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journal = "Journal of Chemical Physics",
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Salting-out effects by pressure-corrected 3D-RISM. / Misin, Maksim; Vainikka, Petteri A.; Fedorov, Maxim V.; Palmer, David S.

In: Journal of Chemical Physics, 20.10.2016.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Salting-out effects by pressure-corrected 3D-RISM

AU - Misin, Maksim

AU - Vainikka, Petteri A.

AU - Fedorov, Maxim V.

AU - Palmer, David S.

PY - 2016/10/20

Y1 - 2016/10/20

N2 - 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.

AB - 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.

KW - pressure corrected three-dimensional reference interaction site model

KW - 3D-RISM

KW - force field parameters

KW - solutes

KW - chemical physics

UR - http://scitation.aip.org/content/aip/journal/jcp

M3 - Article

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

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