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Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Aluminum Oxide Surface Interactions

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Abstract

The interactions between the selected ionic liquids (ILs) and aluminum oxide surfaces are modeled in this report using theoretical methods. A wide range of ILs and their interactions with an aluminum oxide surface are modeled using the PM5 semi-empirical method. The ILs modeled in this study contain imidazolium (C3, 4, 6, 8 or 10mim) or ammonium cations including (C6H13)3NH+, (C8H17)3NH+, C8H17NH3 +, (C2H5)3NH+, and (C8H17)NH3 +. The anions include Cl−, Br−, PF6 −, (CF3SO2)2N−, and (C2F5SO2)2N−. The interactions of these ILs with an Al–O surface are modeled in a stepwise manner. The lowest energy forms of the individual ILs are determined, and these ILs are allowed to form a complex with the Al–O surface. The resulting reaction enthalpies of ionic liquid-surface complex formation are seen to correlate with the tribological properties of the ILs. The strongest correlations occur within those ILs containing similar cations.

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Acknowledgments

The authors wish to acknowledge the financial support received from the Air Force Office of Scientific Research via contract FA9550-05-C-0182. The authors also wish to thank the investigators who have provided the experimental data necessary for this modeling project [14].

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Authors and Affiliations

  1. Department of Chemistry, Wichita State University, Wichita, KS, 67260-0051, USA

    W. Robert Carper, Phillip G. Wahlbeck & Naveed S. Nooruddin

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  1. W. Robert Carper
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  2. Phillip G. Wahlbeck
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  3. Naveed S. Nooruddin
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Correspondence to W. Robert Carper.

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Robert Carper, W., Wahlbeck, P.G. & Nooruddin, N.S. Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Aluminum Oxide Surface Interactions. Tribol Lett 43, 163–168 (2011). https://doi.org/10.1007/s11249-011-9795-5

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  • DOI: https://doi.org/10.1007/s11249-011-9795-5

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