The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation

被引：40

作者：

Zhao, Yuling ^{[1
,2
]}

Liu, Xiaomin ^{[1
]}

Lu, Xingmei ^{[1
]}

Zhang, Suojiang ^{[1
]}

Wang, Jianji ^{[2
]}

Wang, Hui ^{[3
,4
]}

Gurau, Gabriela ^{[3
,4
]}

Rogers, Robin D. ^{[3
,4
]}

Su, Lei ^{[5
]}

Li, Haining ^{[5
]}

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, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China

[3] Univ Alabama, Ctr Green Mfg, Tuscaloosa, AL 35487 USA

[4] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA

[5] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2012年 / 116卷 / 35期

基金：

中国国家自然科学基金;

关键词：

FORCE-FIELD; 1-BUTYL-3-METHYLIMIDAZOLIUM HALIDES; TRANSPORT-PROPERTIES; SPECTRAL CHANGES; TEMPERATURE; VISCOSITY; GREEN; WATER;

D O I：

10.1021/jp3070568

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：

The effect of pressure on the structure, interionic interactions, and properties of the ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim]-[PF6]) was studied. using an all-atom molecular dynamics simulation. A distinct conformational transition from anti (a) to gauche (g) form based on the deformation of the first C-C bond of the butyl chain was observed under high pressure, and the ratio of the a conformation that changed into the g conformation was 5.5% at 6000 bar. Under high pressure, the configuration of the a and g conformer for [C(4)mim](+) tends to make the alkyl chain distorted to the inside of the ring. Results on the density changes indicate a small increase from 5000 to 6000 bar, which could be attributed to the writhing of the reducing end of the alkyl chain in the cation at higher pressure. These simulation results are well agreed with the experimental results. Transport properties were also calculated at different pressures. The results show that diffusion of the ions is reduced under high pressure, and the viscosity is dramatically enhanced.

引用

页码：10876 / 10884

页数：9