Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? A simulation study

被引：232

作者：

Hanke, CG

Johansson, A

Harper, JB

Lynden-Bell, RM ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

[2] Univ New S Wales, Sch Chem Sci, Sydney, NSW 2052, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(03)00703-6

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：

Molecular dynamics simulations of solutions of benzene in dimethylimidazolium chloride and dimethylimidazolium hexafluorophosphate have been performed with a view to answering the question posed in the title. The difference between the chemical potential of a normal model of benzene and one with no charges was found to depend on the solvent but is at least 4 k(B)T. This difference is sufficient to account for the observed solubility differences. There are substantial changes in the local structure around benzene with and without charges. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：85 / 90

页数：6

共 16 条

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Allen M. P., 1987, COMPUTER SIMULATIONS, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]

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