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

作者：Xue Xiang-gui; Zhao Li; Lu Zhong-yuan; Qian Hu-jun^*

来源：Chemical Research in Chinese Universities, 2013, 29(2): 366-373.

DOI：10.1007/s40242-013-2082-2

• Ionic liquid
• Molecular dynamics simulation
• Graphite surface

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 center dot center dot center dot 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.

• 出版日期2013-4
• 单位吉林大学