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

被引：13

作者：

Misin, Maksim ^{[1
]}

Vainikka, Petteri A. ^{[2
]}

Fedorov, Maxim V. ^{[1
,3
]}

Palmer, David S. ^{[2
]}

机构：

[1] Univ Strathclyde, Dept Phys, SUPA, 107 Rottenrow, Glasgow G4 0NG, Lanark, Scotland

[2] Univ Strathclyde, Dept Pure & Appl Chem, 295 Cathedral St, Glasgow G1 1XL, Lanark, Scotland

[3] Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 19期

基金：

英国工程与自然科学研究理事会;

关键词：

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

D O I：

10.1063/1.4966973

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：6

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