Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method

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• 作者：Michihisa Koyama ; Jun Hayakawa ; Tasuku Onodera ; Kosuke Ito ; Hideyuki Tsuboi ; Akira Endou ; Momoji Kubo ; Carlos A. Del Carpio ; Akira Miyamoto
• 刊名：Journal of Physical Chemistry B
• 出版年：2006
• 出版时间：September 7, 2006
• 年：2006
• 卷：110
• 期：35
• 页码：17507 - 17511
• 全文大小：365K
• 年卷期：v.110,no.35(September 7, 2006)
• ISSN：1520-5207

文摘

To study the atomistic behavior of the phosphoric ester molecule on the nascent Fe surface under boundarylubrication 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. Phosphoricester was shown to interact with the nascent Fe surface, forming both covalent and ionic bonds. Formationand dissociation dynamics of covalent bonds during tribochemical reaction was clearly observed during thesimulation. The effect of friction condition on the tribochemical reaction dynamics was then studied, and itwas indicated that friction would influence the formation and the dissociation of covalent bonds. By using ahybrid tight-binding quantum chemical molecular dynamics method, we obtained insights on initialtribochemical reaction processes for the formation of tribofilm from the phosphoric ester molecule on thenascent Fe surface.