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
    EventWorld Tribology Congress 2009 - Kyoto, Japan
    Duration: Sept 6 2009Sept 11 2009

    Publication series

    NameWorld Tribology Congress 2009 - Proceedings


    OtherWorld Tribology Congress 2009

    All Science Journal Classification (ASJC) codes

    • Process Chemistry and Technology
    • Mechanical Engineering


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