Computational prediction of ionic liquid 1-octanol/water partition coefficients

被引：27

作者：

Kamath, Ganesh ^{[1
]}

Bhatnagar, Navendu ^{[2
]}

Baker, Gary A. ^{[1
]}

Baker, Sheila N. ^{[3
]}

Potoff, Jeffrey J. ^{[2
]}

机构：

[1] Univ Missouri, Dept Chem, Columbia, MO 65211 USA

[2] Wayne State Univ, Dept Chem Engn & Mat Sci, Detroit, MI 48202 USA

[3] Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 13期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS; WATER; FORCE; POTENTIALS; SOLUTES; OCTANOL; DRY;

D O I：

10.1039/c2cp40122c

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：

Wet 1-octanol/water partition coefficients (log K-ow) predicted for imidazolium-based ionic liquids using adaptive bias force-molecular dynamics (ABF-MD) simulations lie in excellent agreement with experimental values. These encouraging results suggest prospects for this computational tool in the a priori prediction of log K-ow values of ionic liquids broadly with possible screening implications as well (e. g., prediction of CO2-philic ionic liquids).

引用

收藏

页码：4339 / 4342

页数：4

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