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: | , , , , , , , , , , , , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Japanese Society of Tribologists
2008
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/a2405701f8164a348b216299dad2e6aa |
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| Sumario: | 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. |
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