Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf2N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite

doi:10.1007/s40242-013-2082-2

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (2): 366-373.doi: 10.1007/s40242-013-2082-2

Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf₂N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite

XUE Xiang-gui¹, ZHAO Li², LÜ Zhong-yuan¹, QIAN Hu-jun¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. College of Life Science, Jilin University, Changchun 130012, P. R. China

收稿日期:2012-03-01 修回日期:2012-03-26 出版日期:2013-04-01 发布日期:2013-03-20
通讯作者: QIAN Hu-jun E-mail:hjqian@jlu.edu.cn
基金资助:
Supported by the National Basic Research Program of China(No.2012CB821500) and the National Natural Science Foundation of China(Nos.21025416, 50930001, 21204029).

Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf₂N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite

XUE Xiang-gui¹, ZHAO Li², LÜ Zhong-yuan¹, QIAN Hu-jun¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. College of Life Science, Jilin University, Changchun 130012, P. R. China

Received:2012-03-01 Revised:2012-03-26 Online:2013-04-01 Published:2013-03-20
Supported by:
Supported by the National Basic Research Program of China(No.2012CB821500) and the National Natural Science Foundation of China(Nos.21025416, 50930001, 21204029).

摘要/Abstract

摘要：

Molecular dynamics simulation was used to study the ionic liquid(IL) crystalline film based on 1-ethyl-3-methylimidazolium bis[trifluoromethylsulfonyl]imide([emim][Tf₂N]) and 1-ethyl-3-methylimidazolium trifluoromethanesulfonate([emim][TfO]) on the graphite surface. Our results show that the cations are parallelly distributed to the surface in the 1/2 monolayer(ML) crystalline film. The [Tf₂N]^- anions are parallel to the surface with the oxygen atoms at the bottom, whereas the [TfO]^- anions are perpendicularly distributed to the surface also with the oxygen atoms at the bottom in the 1/2 ML crystalline film. It has been found that the IL-vapor interface strongly influences the arrangement of ions at the interface. The anions in the top layer with the oxygen atoms outmost turn over to make themselves with the F atoms outmost so as to form C-H···O hydrogen bonds with the cations. The calculated orientational ordering shows that in the outmost layer at the IL-vapor interface, the cation rings present either parallel or perpendicular to the surface at 350 K.

关键词: Ionic liquid, Molecular dynamics simulation, Graphite surface

Abstract:

Key words: Ionic liquid, Molecular dynamics simulation, Graphite surface

XUE Xiang-gui, ZHAO Li, LÜ Zhong-yuan, QIAN Hu-jun. Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf₂N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite[J]. 高等学校化学研究, 2013, 29(2): 366-373.

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Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf₂N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite

Molecular Dynamics Study of Ionic Liquid Film Based on [emim][Tf₂N] and [emim][TfO] Adsorbed on Highly Oriented Pyrolytic Graphite

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