Tribology Online
Online ISSN : 1881-2198
ISSN-L : 1881-218X
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A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
Tasuku OnoderaYusuke MoritaAi SuzukiRiadh SahnounMichihisa KoyamaHideyuki TsuboiNozomu HatakeyamaAkira EndouHiromitsu TakabaCarlos A. Del CarpioMomoji KuboTakatoshi Shin-yoshiNoriaki NishinoAtsushi SuzukiAkira Miyamoto
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2008 Volume 3 Issue 2 Pages 80-85

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Abstract

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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© 2008 by Japanese Society of Tribologists
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