Liquid-phase structure of dialkylimidazolium ionic liquids from computer Simulations

被引：26

作者：

de Andrade, Jones ^{[1
]}

Boes, Elvis S. ^{[1
]}

Stassen, Hubert ^{[1
]}

机构：

[1] Univ Fed Rio Grande do Sul, Grp Quim Teor, Inst Quim, BR-91540000 Porto Alegre, RS, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 30期

关键词：

D O I：

10.1021/jp801445j

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 present a detailed computational study of the structure of ionic liquids based on the imidazolium cation. Both imidazolium-ring stacking and hydrogen bonding behavior are investigated from radial and spatial orientational distribution functions, as well as orientational correlation functions. The alkyl chain size and anion effect on the liquid structure are provided and discussed. Our results support models for liquid organization comparable to those formulated on the basis of experimental observations.

引用

页码：8966 / 8974

页数：9

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