A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
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概要
- 論文の詳細を見る
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 isomerization reaction of the MoDTC preferentially takes place than its direct decomposition reaction. During a hybrid quantum chemical/classical molecular dynamics simulation, the linkage isomer of MoDTC was observed and subsequently bond weakening of its Mo-O was also observed in the polyalphaolefine phase. From these results, we proposed a new decomposition reaction pathway of the MoDTC molecule: it first forms its linkage isomer as the intermediate in the engine oil phase then decomposes into molybdenum disulfide and monothiocarbamic acid molecules on the rubbing nascent surfaces.
著者
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Sahnoun Riadh
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Del Carpio
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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KOYAMA Michihisa
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Suzuki Ai
New Ind. Creation Hatchery Center Tohoku Univ.
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Kubo Momoji
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Tsuboi Hideyuki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Suzuki Atsushi
Toyota Motor Corp.
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Endou Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Koyama Michihisa
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Hatakeyama Nozomu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Morita Yusuke
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Onodera Tasuku
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Miyamoto Akira
New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Sahnoun Riadh
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Takaba Hiromitsu
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Shin-yoshi Takatoshi
Toyota Motor Corporation
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Nishino Noriaki
Toyota Motor Corporation
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SUZUKI Atsushi
Toyota Central R&D Labs., Inc.
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Kubo Momoji
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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