Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS 2 tribofilm

Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, Akira Miyamoto

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49 Citations (Scopus)


Recently we have developed a novel molecular dynamics program NEW-RYUDO-CR, which can deal with chemical reactions. The developed method has been applied to the study of tribochemical reaction dynamics of MoS 2 tribofilm on iron surface. The initially amorphous MoS 2 layer self-organized its structure as result of the tribochemical reactions and formed layered MoS 2 tribofilm. The friction coefficient significantly decreased as the MoS 2 tribofilm was formed. Besides, sliding was observed between sulfur layers of MoS 2 tribofilms which occurred due to repulsive Coulombic interaction forces between sulfur atoms. This indicates that the formation of the layered MoS 2 tribofilm is important to achieve better lubrication properties.

Original languageEnglish
Pages (from-to)7618-7621
Number of pages4
JournalApplied Surface Science
Issue number23
Publication statusPublished - Sep 30 2008


All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

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