title: Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method.
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.
authors.affiliation: Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.
authors.forename: Michihisa
authors.initials: M
authors.lastname: Koyama
authors.forename: Jun
authors.initials: J
authors.lastname: Hayakawa
authors.forename: Tasuku
authors.initials: T
authors.lastname: Onodera
authors.forename: Kosuke
authors.initials: K
authors.lastname: Ito
authors.forename: Hideyuki
authors.initials: H
authors.lastname: Tsuboi
authors.forename: Akira
authors.initials: A
authors.lastname: Endou
authors.forename: Momoji
authors.initials: M
authors.lastname: Kubo
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Del Carpio
authors.forename: Akira
authors.initials: A
authors.lastname: Miyamoto