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


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
Number of pages1
Publication statusPublished - 2009 Dec 1
EventWorld Tribology Congress 2009 - Kyoto, Japan
Duration: 2009 Sep 62009 Sep 11

Publication series

NameWorld Tribology Congress 2009 - Proceedings


OtherWorld Tribology Congress 2009

ASJC Scopus subject areas

  • Process Chemistry and Technology
  • Mechanical Engineering


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