467824 Molecular Dynamics Study on the Effects of Nanoscale Roughness on the Wear of Alkylsilane Monolayers
In this work, we examine the wear of alkylsilane monolayers at both single- and dual-asperity contacts. A pseudo-reactive potential is developed to model interfacial bonding, and bond strengths are tuned to investigate the necessary strength required to sustain the high local pressures under these conditions. The influence of monolayer structure (e.g., composition and chain length) on monolayer durability is examined. Our results reveal greater durability as monolayer chain length is increased, agreeing with experiment, but also show that these conditions exhibit a higher friction coefficient, as a result of increased molecular plowing. The effects of surface deformation under single- and dual-asperity contact are also explored.
 B. D. Booth, S. G. Vilt, C. McCabe, and G. K. Jennings, “Tribology of Monolayer Films: Comparison between n-Alkanethiols on Gold and n-Alkyl Trichlorosilanes on Silicon.,” Langmuir, vol. 25, no. 17, pp. 9995–10001, Sep. 2009.
 S. P. Pujari and H. Zuilhof, “Highly wear-resistant ultra-thin perfluorinated organic monolayers on silicon(111) surfaces,” Appl. Surf. Sci., vol. 287, no. December, pp. 159–164, Dec. 2013.
 A. Z. Summers, C. R. Iacovella, M. R. Billingsley, S. T. Arnold, P. T. Cummings, and C. McCabe, “Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study,” Langmuir, 2016.
 B. Bhushan, T. Kasai, G. Kulik, L. Barbieri, and P. Hoffmann, “AFM study of perfluoroalkylsilane and alkylsilane self-assembled monolayers for anti-stiction in MEMS/NEMS,” Ultramicroscopy, vol. 105, no. 1–4, pp. 176–188, Nov. 2005.
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