Koyama Michihisa, Hayakawa Jun, Onodera Tasuku, Ito Kosuke, Tsuboi Hideyuki, Endou Akira, Kubo Momoji, Del Carpio Carlos A, Miyamoto Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.
J Phys Chem B. 2006 Sep 7;110(35):17507-11. doi: 10.1021/jp061210m.
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.
为了研究边界润滑条件下磷酸酯分子在新生铁表面的原子行为，我们采用了一种混合紧束缚量子化学分子动力学方法。首先，我们研究了磷酸酯与新生铁表面之间的化学相互作用。结果表明，磷酸酯与新生铁表面相互作用，形成了共价键和离子键。在模拟过程中清晰地观察到了摩擦化学反应中共价键的形成和解离动力学。然后研究了摩擦条件对摩擦化学反应动力学的影响，结果表明摩擦会影响共价键的形成和解离。通过使用混合紧束缚量子化学分子动力学方法，我们对磷酸酯分子在新生铁表面形成摩擦膜的初始摩擦化学反应过程有了深入了解。
