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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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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.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Xiang-gui Xue, Zhong-yuan Lü & Hu-jun Qian

  2. College of Life Science, Jilin University, Changchun, 130012, P. R. China

    Li Zhao

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  1. Xiang-gui Xue
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  2. Li Zhao
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  4. Hu-jun Qian
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Correspondence to Hu-jun Qian.

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Supported by the National Basic Research Program of China(No.2012CB821500) and the National Natural Science Foundation of China(Nos.21025416, 50930001, 21204029).

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Xue, Xg., Zhao, L., Lü, Zy. et al. Molecular dynamics study of ionic liquid film based on [emim][Tf2N] and [emim][TfO] adsorbed on highly oriented pyrolytic graphite. Chem. Res. Chin. Univ. 29, 366–373 (2013). https://doi.org/10.1007/s40242-013-2082-2

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  • DOI: https://doi.org/10.1007/s40242-013-2082-2

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