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...

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Détails bibliographiques
Auteurs principaux: 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
Langue:EN
Publié: Japanese Society of Tribologists 2008
Sujets:
computational chemistry
density functional theory
hybrid quantum chemical/classical molecular dynamics method
modtc
isomerization
Physics
QC1-999
Engineering (General). Civil engineering (General)
TA1-2040
Mechanical engineering and machinery
TJ1-1570
Chemistry
QD1-999
Accès en ligne:https://doaj.org/article/a2405701f8164a348b216299dad2e6aa
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https://doaj.org/article/a2405701f8164a348b216299dad2e6aa

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