Computational chemistry study on tribochemistry of additive-based solid lubrication

Tasuku Onodera, Takanori Kuriaki, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Clotilde Minfray, Momoji Kubo, Jean Michel Martin, Akira Miyamoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The lubrication mechanism of the zinc phosphate film derived from ZDDP was studied using genuine computational chemistry methods, i.e., NEW RYUDO code, a hybrid quantum chemical/classical molecular dynamics simulation, and a vibrational spectrum simulator. Using the NEW-RYUDO program, the dynamic behavior of the wear particle was observed. The deformation of Fe2O wear particle during simulation along the friction direction was observed at the simulation time of 250 psec. Several Fe atoms in the wear particle migrated into the phosphate matrix at 500 ps. The phosphate matrix digested the FeO wear particle due to their interfacial chemical reaction. The anti-wear mechanism of ZDDP-derived film was based on the digestion of wear particles due to wear during the friction process. This is an abstract of a paper presented at the Proceedings of World Tribology Conference (Kyoto, Japan 9/6-11/2009).

Original languageEnglish
Title of host publicationWorld Tribology Congress 2009 - Proceedings
Pages756
Number of pages1
Publication statusPublished - 2009
EventWorld Tribology Congress 2009 - Kyoto, Japan
Duration: Sep 6 2009Sep 11 2009

Other

OtherWorld Tribology Congress 2009
CountryJapan
CityKyoto
Period9/6/099/11/09

All Science Journal Classification (ASJC) codes

  • Process Chemistry and Technology
  • Mechanical Engineering

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    Onodera, T., Kuriaki, T., Morita, Y., Suzuki, A., Koyama, M., Tsuboi, H., Hatakeyama, N., Endou, A., Takaba, H., Del Carpio, C. A., Minfray, C., Kubo, M., Martin, J. M., & Miyamoto, A. (2009). Computational chemistry study on tribochemistry of additive-based solid lubrication. In World Tribology Congress 2009 - Proceedings (pp. 756)