Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method
Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method
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DOI：
10.1021/jp061210m
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发表时间：
2006-09-07
影响因子：
3.3
通讯作者：
Miyamoto, Akira
中科院分区：
文献类型：
--
作者：
Koyama, Michihisa;Hayakawa, Jun;Miyamoto, Akira
为了研究边界润滑条件下磷酸酯分子在初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的铁表面之间的化学作用。磷酸酯与新生的铁表面相互作用，形成共价键和离子键。模拟过程中观察到了摩擦化学反应过程中共价键的形成和解离动力学。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。利用紧束缚混合量子化学分子动力学方法，研究了初生铁表面磷酸酯分子形成摩擦膜的初始摩擦化学反应过程。
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.