Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

T. Onodera, R. Miura, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, A. Miyamoto

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives.

Original languageEnglish
Article number034009
JournalModelling and Simulation in Materials Science and Engineering
Volume18
Issue number3
DOIs
Publication statusPublished - 2010

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

Fingerprint Dive into the research topics of 'Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives'. Together they form a unique fingerprint.

Cite this