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

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

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 language	English
Journal	Journal of Chemical Physics
Publication status	Accepted/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-etal-JCP-2016-Salting-out-effects-by-pressure-corrected-3D-RISMAccepted author manuscript, 3.86 MB

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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.",

keywords = "pressure corrected three-dimensional reference interaction site model, 3D-RISM, force field parameters, solutes, chemical physics",

author = "Maksim Misin and Vainikka, {Petteri A.} and Fedorov, {Maxim V.} and Palmer, {David S.}",

year = "2016",

month = oct,

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language = "English",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

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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

SN - 0021-9606

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

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

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