Structure of ionic liquids under external electric field: a molecular dynamics simulation

被引：42

作者：

Zhao, Yuling ^{[1
,2
]}

Dong, Kun ^{[1
]}

Liu, Xiaomin ^{[1
]}

Zhang, Suojiang ^{[1
]}

Zhu, Jianjun ^{[2
]}

Wang, Jianji ^{[2
]}

机构：

[1] Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China

[2] Henan Normal Univ, Sch Chem & Environm Sci, Minist Educ, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China

来源：

MOLECULAR SIMULATION | 2012年 / 38卷 / 03期

基金：

中国国家自然科学基金;

关键词：

ionic liquids; molecular dynamics simulation; external electric field; WATER; SPECTROSCOPY; CO2;

D O I：

10.1080/08927022.2011.610894

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：

Understanding the structure of ionic liquids under external electric field (EEF) is very important for their applications in many fields, such as cells, electrowetting and electrospray. An all-atom molecular dynamic simulation was performed under EEF for [C2MIM][BF4] in order to explore the structure and properties of ionic liquids. It is found that EEF can change the distribution from disorder to order and influence the shape of cations. We investigated the hydrogen bond further and found that the hydrogen bond network can be destroyed when EEF reaches a critical value (1.14 V/angstrom). Due to the order's arrangement of ions under EEF, it is found that the diffusion coefficient of solute in the direction of electric field is greatly enhanced. However, the ions are diffused slowly in the perpendicular direction to the electric field when EEF exceeds the critical value.

引用

页码：172 / 178

页数：7

共 40 条

[1] NMR Relaxation and Self-Diffusion Study at High and Low Magnetic Fields of Ionic Association in Protic Ionic Liquids [J].