Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method

Michihisa Koyama, Jun Hayakawa, Tasuku Onodera, Kosuke Ito, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

    Research output: Contribution to journalArticlepeer-review

    46 Citations (Scopus)

    Abstract

    To study the atomistic behavior of the phosphoric ester molecule on the nascent Fe surface under boundary lubrication conditions, we adopted a hybrid tight-binding quantum chemical molecular dynamics method. First, we investigated chemical interactions between phosphoric ester and the nascent Fe surface. Phosphoric ester was shown to interact with the nascent Fe surface, forming both covalent and ionic bonds. Formation and dissociation dynamics of covalent bonds during tribochemical reaction was clearly observed during the simulation. The effect of friction condition on the tribochemical reaction dynamics was then studied, and it was indicated that friction would influence the formation and the dissociation of covalent bonds. By using a hybrid tight-binding quantum chemical molecular dynamics method, we obtained insights on initial tribochemical reaction processes for the formation of tribofilm from the phosphoric ester molecule on the nascent Fe surface.

    Original languageEnglish
    Pages (from-to)17507-17511
    Number of pages5
    JournalJournal of Physical Chemistry B
    Volume110
    Issue number35
    DOIs
    Publication statusPublished - Sep 7 2006

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Materials Chemistry

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