Molecular dynamics simulation of friction of hydrocarbon thin films

Hiroyuki Tamura, Muneo Yoshida, Kenichi Kusakabe, Chung Young-Mo, Ryuji Miura, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

58 Citations (Scopus)


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

Original languageEnglish
Pages (from-to)7816-7821
Number of pages6
Issue number22
Publication statusPublished - 1999 Oct 26

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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