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Koyama M, Hayakawa J, Onodera T, et al. Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. J Phys Chem B. 2006;110(35):17507-11doi: 10.1021/jp061210m.
Koyama, M., Hayakawa, J., Onodera, T., Ito, K., Tsuboi, H., Endou, A., Kubo, M., Del Carpio, C. A., & Miyamoto, A. (2006). Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. The journal of physical chemistry. B, 110(35), 17507-11. https://doi.org/10.1021/jp061210m
Koyama, Michihisa, et al. "Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method." The journal of physical chemistry. B vol. 110,35 (2006): 17507-11. doi: https://doi.org/10.1021/jp061210m
Koyama M, Hayakawa J, Onodera T, Ito K, Tsuboi H, Endou A, Kubo M, Del Carpio CA, Miyamoto A. Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. J Phys Chem B. 2006 Sep 07;110(35):17507-11. doi: 10.1021/jp061210m. PMID: 16942091.
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J Phys Chem B. 2006 Sep 07;110(35):17507-11. doi: 10.1021/jp061210m.

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

The journal of physical chemistry. B

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

Affiliations

  1. Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.

PMID: 16942091 DOI: 10.1021/jp061210m

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.

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