Computational chemistry study on the dynamics of lubricant molecules under shear conditions

D. Kamei, H. Zhou, K. Suzuki, K. Konno, S. Takami, M. Kubo, A. Miyamoto

Research output: Contribution to journalConference articlepeer-review

30 Citations (Scopus)


Molecular dynamics simulations were performed to investigate the dynamic behavior of three kinds of perfluoropolyether molecules under constant shear and pressure conditions. Lubricational properties of these lubricants confined between two solid surfaces were calculated under different temperatures. The layered structures were observed for all lubricant. However lubricational properties of these lubricants were different. These differences can be explained by bridging structures between layers, because the bridging structures were one of the factors that controls lubricational properties due to their resistance in shear conditions. We investigated the influence of flexibility in lubricant molecules. As a result, we found that flexible molecules show stable lubricational properties under a wide range of temperatures.

Original languageEnglish
Pages (from-to)297-303
Number of pages7
JournalTribology International
Issue number4-6
Publication statusPublished - 2003 Apr
EventTribology of Information Storage Devices 2001 - Senadai, Japan
Duration: 2001 Dec 12001 Dec 1


  • Computational chemistry
  • Dynamics of lubricant molecules
  • Shear condition


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