Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry

Akira Endou, Tasuku Onodera, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

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

Abstract

A novel ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) simulator was developed. The UA-QCMD simulator was used to clarify the adsorption dynamics of the diphenyldisulphide molecule, as a model compound of an EP additive, on the Fe surface. In the adsorption state of the molecule on the Fe surface, parallel configuration of phenyl groups to the Fe surface was observed that will play an important role in decreasing the friction. This is an abstract of a paper presented at the 2009 World Tribology Congress (Kyoto, Japan 9/6-11/2009).

Original languageEnglish
Title of host publicationWorld Tribology Congress 2009 - Proceedings
Pages619
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

Fingerprint

Molecular dynamics
Simulators
Adsorption
Molecules
Tribology
Friction

All Science Journal Classification (ASJC) codes

  • Process Chemistry and Technology
  • Mechanical Engineering

Cite this

Endou, A., Onodera, T., Suzuki, A., Koyama, M., Tsuboi, H., Hatakeyama, N., ... Miyamoto, A. (2009). Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry. In World Tribology Congress 2009 - Proceedings (pp. 619)

Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry. / Endou, Akira; Onodera, Tasuku; Suzuki, Ai; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Takaba, Hiromitsu; Del Carpio, Carlos A.; Kubo, Momoji; Miyamoto, Akira.

World Tribology Congress 2009 - Proceedings. 2009. p. 619.

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

Endou, A, Onodera, T, Suzuki, A, Koyama, M, Tsuboi, H, Hatakeyama, N, Takaba, H, Del Carpio, CA, Kubo, M & Miyamoto, A 2009, Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry. in World Tribology Congress 2009 - Proceedings. pp. 619, World Tribology Congress 2009, Kyoto, Japan, 9/6/09.
Endou A, Onodera T, Suzuki A, Koyama M, Tsuboi H, Hatakeyama N et al. Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry. In World Tribology Congress 2009 - Proceedings. 2009. p. 619
Endou, Akira ; Onodera, Tasuku ; Suzuki, Ai ; Koyama, Michihisa ; Tsuboi, Hideyuki ; Hatakeyama, Nozomu ; Takaba, Hiromitsu ; Del Carpio, Carlos A. ; Kubo, Momoji ; Miyamoto, Akira. / Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry. World Tribology Congress 2009 - Proceedings. 2009. pp. 619
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