Molecular dynamics simulation of traction fluid molecules under EHL condition

Hideo Yamano, Kazuomi Shiota, Ryuji Miura, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Ewa Broclawik, Akira Miyamoto, Toshiyuki Tsubouchi

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


A new molecular dynamics (MD) code was developed to simulate the dynamic behaviour of traction fluid molecules kept between 2 solid surfaces under the shear condition. In this methodology, one of the surfaces is slid with a constant velocity in a given direction, while a constant pressure is applied on the 2 solid surfaces vertically in order to provide a normal load. We have applied this new MD code and computer graphics technique to the investigation of the dynamic behaviour of benzene and cyclohexane molecules kept between 2 Fe(001) planes at 400 K. Significant differences were observed between the dynamic behaviour of benzene and cyclohexane molecules. The 2nd cyclohexane layer on the sliding surface moved almost together with the 1st cyclohexane layer, whereas the 2nd benzene layer moved slower than the 1st benzene layer. These differences can be explained by the interlocking of cyclohexane molecules due to their chair conformation as opposed to the plane-shape of the benzene molecules. Moreover, the traction coefficient of benzene and cyclohexane molecules were estimated; they qualitatively agreed with the experimental results.

Original languageEnglish
Pages (from-to)598-601
Number of pages4
JournalThin Solid Films
Issue number1-2
Publication statusPublished - 1996 Aug 1


  • Benzene
  • Computer simulation
  • Surface stress
  • Tribology

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry


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