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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Japanese Society of Tribologists
2008
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oai:doaj.org-article:a2405701f8164a348b216299dad2e6aa2021-11-05T09:29:17ZA Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase1881-219810.2474/trol.3.80https://doaj.org/article/a2405701f8164a348b216299dad2e6aa2008-04-01T00:00:00Zhttps://www.jstage.jst.go.jp/article/trol/3/2/3_2_80/_pdf/-char/enhttps://doaj.org/toc/1881-2198We 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.Tasuku OnoderaYusuke MoritaAi SuzukiRiadh SahnounMichihisa KoyamaHideyuki TsuboiNozomu HatakeyamaAkira EndouHiromitsu TakabaCarlos A. Del CarpioMomoji KuboTakatoshi Shin-yoshiNoriaki NishinoAtsushi SuzukiAkira MiyamotoJapanese Society of Tribologistsarticlecomputational chemistrydensity functional theoryhybrid quantum chemical/classical molecular dynamics methodmodtcisomerizationPhysicsQC1-999Engineering (General). Civil engineering (General)TA1-2040Mechanical engineering and machineryTJ1-1570ChemistryQD1-999ENTribology Online, Vol 3, Iss 2, Pp 80-85 (2008) |
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DOAJ |
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DOAJ |
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EN |
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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 |
| spellingShingle |
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 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 A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| description |
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. |
| format |
article |
| author |
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 |
| author_facet |
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 |
| author_sort |
Tasuku Onodera |
| title |
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| title_short |
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| title_full |
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| title_fullStr |
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| title_full_unstemmed |
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase |
| title_sort |
theoretical investigation on the dynamic behavior of molybdenum dithiocarbamate molecule in the engine oil phase |
| publisher |
Japanese Society of Tribologists |
| publishDate |
2008 |
| url |
https://doaj.org/article/a2405701f8164a348b216299dad2e6aa |
| work_keys_str_mv |
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