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

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

Research output: Contribution to journalArticle

45 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)17507-17511
Number of pages5
JournalJournal of Physical Chemistry B
Volume110
Issue number35
DOIs
Publication statusPublished - Sep 7 2006

Fingerprint

Lubricants
Molecular Dynamics Simulation
lubricants
Molecular dynamics
esters
Esters
covalent bonds
molecular dynamics
Covalent bonds
Friction
friction
dissociation
boundary lubrication
Lubrication
Molecules
molecules
simulation
interactions

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. / Koyama, Michihisa; Hayakawa, Jun; Onodera, Tasuku; Ito, Kosuke; Tsuboi, Hideyuki; Endou, Akira; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira.

In: Journal of Physical Chemistry B, Vol. 110, No. 35, 07.09.2006, p. 17507-17511.

Research output: Contribution to journalArticle

Koyama, M, Hayakawa, J, Onodera, T, Ito, K, Tsuboi, H, Endou, A, Kubo, M, Del Carpio, CA & Miyamoto, A 2006, 'Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method', Journal of Physical Chemistry B, vol. 110, no. 35, pp. 17507-17511. https://doi.org/10.1021/jp061210m
Koyama, Michihisa ; Hayakawa, Jun ; Onodera, Tasuku ; Ito, Kosuke ; Tsuboi, Hideyuki ; Endou, Akira ; Kubo, Momoji ; Del Carpio, Carlos A. ; Miyamoto, Akira. / Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 35. pp. 17507-17511.
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AU - Onodera, Tasuku

AU - Ito, Kosuke

AU - Tsuboi, Hideyuki

AU - Endou, Akira

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Miyamoto, Akira

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