| Autor: |
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 |
| Jazyk: |
angličtina |
| Rok vydání: |
2008 |
| Předmět: |
|
| Zdroj: |
Tribology Online, Vol 3, Iss 2, Pp 80-85 (2008) |
| Druh dokumentu: |
article |
| ISSN: |
1881-2198 |
| DOI: |
10.2474/trol.3.80 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
|
