Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm
| Autor: | Nozomu Hatakeyama, Tasuku Onodera, Takatoshi Shinyoshi, Hiromitsu Takaba, Ai Suzuki, Michihisa Koyama, Akira Miyamoto, Momoji Kubo, Carlos A. Del Carpio, Atsushi Suzuki, Noriaki Nishino, Hideyuki Tsuboi, Akira Endou, Yusuke Morita, Riadh Sahnoun |
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| Rok vydání: | 2008 |
| Předmět: |
Interaction forces
Chemistry General Physics and Astronomy chemistry.chemical_element Surfaces and Interfaces General Chemistry Condensed Matter Physics Sulfur Chemical reaction Surfaces Coatings and Films Amorphous solid Molecular dynamics Chemical engineering Reaction dynamics Computational chemistry Lubrication Layer (electronics) |
| Zdroj: | Applied Surface Science. 254:7618-7621 |
| ISSN: | 0169-4332 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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