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

Abstract

Abstract:

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.

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]. Chemical Research in Chinese Universities, 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

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