Development and application of a novel quantum-chemical molecular-dynamics method for degradation dynamics of organic lubricants under high temperatures and pressures

Hui Zhou, Parasuraman Selvam, Keiji Hirao, Ai Suzuki, Daisuke Kamei, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The dynamics of the degradation process of a monoester (ethyl acetate) at reaction temperatures was clarified for the first time by a novel tight-binding, quantum-chemical, molecular-dynamics method with initial parameters that are determined completely on the basis of first-principles calculations. It was confirmed that the proposed method can calculate the structure, electronic states and total energy of a monoester and its fragments as accurately as the density-functional calculations, while the CPU time of the new method is over 5000 times faster than that of the density-functional calculations. In the case of the acetic ester molecule, the β-hydrogen which is located at the ethanol group was cleaved quickly. Compared to it, α-hydrogen was cleaved more slowly than β-hydrogen. Each atom expressed cleavage and association with repetition. As a whole, degradation phenomena were observed in this simulation. This observation agrees with experimental data.

Original languageEnglish
Pages (from-to)155-162
Number of pages8
JournalTribology Letters
Volume15
Issue number2
DOIs
Publication statusPublished - 2003 Aug

Keywords

  • Degradation
  • Ethyl acetate
  • Monoester
  • Oxidation
  • Quantum-chemical molecular dynamics

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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