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

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

doi:10.1063/1.4966973

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

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

^*Corresponding author for this work

Molecular Dynamics

Research output: Contribution to journal › Article › Academic › peer-review

5 Citations (Scopus)

49 Downloads (Pure)

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 language	English
Article number	194501
Number of pages	6
Journal	Journal of Chemical Physics
Volume	145
Issue number	19
DOIs	https://doi.org/10.1063/1.4966973
Publication status	Published - 21-Nov-2016

Keywords

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

Access to Document

10.1063/1.4966973

Salting-out effects by pressure-corrected 3D-RISM Final publisher's version, 2.08 MBLicence: Unspecified

Cite this

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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.",

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

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AU - Misin, Maksim

AU - Vainikka, Petteri A.

AU - Fedorov, Maxim V.

AU - Palmer, David S.

PY - 2016/11/21

Y1 - 2016/11/21

N2 - 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.

AB - 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.

KW - POLYCYCLIC AROMATIC-HYDROCARBONS

KW - SOLVATION-FREE-ENERGY

KW - INTEGRAL-EQUATION

KW - AQUEOUS-SOLUTIONS

KW - OSMOTIC COEFFICIENTS

KW - MOLECULAR-DYNAMICS

KW - ORGANIC-COMPOUNDS

KW - WATER

KW - MODEL

KW - IONS

U2 - 10.1063/1.4966973

DO - 10.1063/1.4966973

M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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