A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

We investigated the decomposition reaction mechanism of a molybdenum dithiocarbamate (MoDTC) molecule using computational chemistry methods: density functional theory and hybrid quantum chemical/classical molecular dynamics methods. The density functional theory results showed that the linkage isome...

Full description

Bibliographic Details
Main Authors: Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, Akira Miyamoto
Format: Article
Language:English
Published: Japanese Society of Tribologists 2008-04-01
Series:Tribology Online
Subjects:
computational chemistry
density functional theory
hybrid quantum chemical/classical molecular dynamics method
modtc
isomerization
Online Access:https://www.jstage.jst.go.jp/article/trol/3/2/3_2_80/_pdf/-char/en

Internet

https://www.jstage.jst.go.jp/article/trol/3/2/3_2_80/_pdf/-char/en

Similar Items