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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Autores principales:	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
Formato:	article
Lenguaje:	EN
Publicado:	Japanese Society of Tribologists 2008
Materias:	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
Acceso en línea:	https://doaj.org/article/a2405701f8164a348b216299dad2e6aa
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A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

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