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Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Hydroxylated Silicon Surface Interactions

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Abstract

The interactions between selected ionic liquids and modified silicon surfaces are modeled in this article using semi-empirical methods. The modeled ionic liquids include a series of ionic liquids consisting of imidazolium derivatives with Cl− as the anion interacting with hydroxylated silicon wafers. A second series consists of symmetrical and asymmetrical dicationic imidazolium derivatives with PF6 − or BF4 − as the anion interacting with hydroxylated single crystal silicon wafers. The tribological properties of these ionic liquids and their interactions with silicon surfaces are modeled using a rolling hydroxylated silicon surface. The ionic liquids are allowed to form a complex with this surface, and the enthalpies of complex formation are seen to correlate with the tribological properties of the ionic liquids.

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Acknowledgments

The authors wish to acknowledge the financial support from the Air Force Office of Scientific Research via Contract FA9550-05-C-0182. The authors also wish to thank those investigators who have provided the experimental data necessary for this and similar modeling projects [11, 12].

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

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

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

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Nooruddin, N.S., Wahlbeck, P.G. & Carper, W.R. Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Hydroxylated Silicon Surface Interactions. Tribol Lett 36, 147–156 (2009). https://doi.org/10.1007/s11249-009-9469-8

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  • DOI: https://doi.org/10.1007/s11249-009-9469-8

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