Molecular Dynamics Simulation of Friction of Hydrocarbon Thin Films

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• 作者：Hiroyuki Tamura ; Muneo Yoshida ; Kenichi Kusakabe ; Chung Young-Mo ; Ryuji Miura ; Momoji Kubo ; Kazuo Teraishi ; Abhijit Chatterjee ; and Akira Miyamoto
• 刊名：Langmuir
• 出版年：1999
• 出版时间：October 26, 1999
• 年：1999
• 卷：15
• 期：22
• 页码：7816 - 7821
• 全文大小：165K
• 年卷期：v.15,no.22(October 26, 1999)
• ISSN：1520-5827

文摘

Molecular Dynamics (MD) simulations were performed to investigate the dynamic behavior of hydrocarbonmolecules under shear conditions. Frictional properties of cyclohexane, n-hexane, and iso-hexane thinfilms confined between two solid surfaces were calculated. Because the affinity of the solid surfaces in thesesimulations is strong, slippages occurred at inner parts of the confined films, whereas no slippages wereobserved at the solid boundaries. The hexagonal closest packing structure was observed for the adsorbedcyclohexane molecular layers. The branched methyl groups in the iso-hexane molecules increase the shearstress between the molecular layers. For the n-hexane monolayer, molecules were observed to roll duringthe sliding simulations. Rolling of the n-hexane molecules decreased the shear stress.