Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study

Tasuku Onodera; Yusuke Morita; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Ramesh C. Deka; Momoji Kubo; Akira Miyamoto

doi:10.1166/jnn.2010.1399

Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

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Abstract

Using a hybrid quantum chemical/classical molecular dynamics method, we have studied the tribochemical reaction dynamics of molybdenum dithiocarbamate (MoDTC), a commonly used friction modifier in automobile engine oils. MoDTC molecule adsorbed on rubbing nascent iron surface was situated. We firstly investigated the dynamic behavior of MoDTC molecule on the rubbing Fe(001) surface. During the friction simulation, the elongation of Mo-O bonds was observed, forming the Mo ₂S ₄ and thiocarbamic acid molecules. To unveil the detailed mechanism of this bond elongation, the electronic states of the MoDTC molecule and Fe(001) surface were computed, and the catalytic effects of Fe(001) surface to the molecule was found. We also found that extreme friction would influence the complete Mo-O bond dissociation. By using the hybrid quantum chemical/classical molecular dynamics method, we successfully simulated the tribochemical reaction dynamics of MoDTC as a friction modifier and obtained the influences of nascent iron surface and friction on its chemical reaction.

Original language	English
Pages (from-to)	2495-2502
Number of pages	8
Journal	Journal of nanoscience and nanotechnology
Volume	10
Issue number	4
DOIs	https://doi.org/10.1166/jnn.2010.1399
Publication status	Published - Apr 2010

All Science Journal Classification (ASJC) codes

Bioengineering
Chemistry(all)
Biomedical Engineering
Materials Science(all)
Condensed Matter Physics

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Onodera, T., Morita, Y., Suzuki, A., Sahnoun, R., Koyama, M., Tsuboi, H., Hatakeyama, N., Endou, A., Takaba, H., Del Carpio, C. A., Deka, R. C., Kubo, M., & Miyamoto, A. (2010). Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study. Journal of nanoscience and nanotechnology, 10(4), 2495-2502. https://doi.org/10.1166/jnn.2010.1399

Onodera, T, Morita, Y, Suzuki, A, Sahnoun, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Del Carpio, CA, Deka, RC, Kubo, M & Miyamoto, A 2010, 'Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study', Journal of nanoscience and nanotechnology, vol. 10, no. 4, pp. 2495-2502. https://doi.org/10.1166/jnn.2010.1399

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title = "Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study",

abstract = "Using a hybrid quantum chemical/classical molecular dynamics method, we have studied the tribochemical reaction dynamics of molybdenum dithiocarbamate (MoDTC), a commonly used friction modifier in automobile engine oils. MoDTC molecule adsorbed on rubbing nascent iron surface was situated. We firstly investigated the dynamic behavior of MoDTC molecule on the rubbing Fe(001) surface. During the friction simulation, the elongation of Mo-O bonds was observed, forming the Mo 2S 4 and thiocarbamic acid molecules. To unveil the detailed mechanism of this bond elongation, the electronic states of the MoDTC molecule and Fe(001) surface were computed, and the catalytic effects of Fe(001) surface to the molecule was found. We also found that extreme friction would influence the complete Mo-O bond dissociation. By using the hybrid quantum chemical/classical molecular dynamics method, we successfully simulated the tribochemical reaction dynamics of MoDTC as a friction modifier and obtained the influences of nascent iron surface and friction on its chemical reaction.",

author = "Tasuku Onodera and Yusuke Morita and Ai Suzuki and Riadh Sahnoun and Michihisa Koyama and Hideyuki Tsuboi and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and {Del Carpio}, {Carlos A.} and Deka, {Ramesh C.} and Momoji Kubo and Akira Miyamoto",

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doi = "10.1166/jnn.2010.1399",

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AU - Suzuki, Ai

AU - Sahnoun, Riadh

AU - Koyama, Michihisa

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Del Carpio, Carlos A.

AU - Deka, Ramesh C.

AU - Kubo, Momoji

AU - Miyamoto, Akira

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N2 - Using a hybrid quantum chemical/classical molecular dynamics method, we have studied the tribochemical reaction dynamics of molybdenum dithiocarbamate (MoDTC), a commonly used friction modifier in automobile engine oils. MoDTC molecule adsorbed on rubbing nascent iron surface was situated. We firstly investigated the dynamic behavior of MoDTC molecule on the rubbing Fe(001) surface. During the friction simulation, the elongation of Mo-O bonds was observed, forming the Mo 2S 4 and thiocarbamic acid molecules. To unveil the detailed mechanism of this bond elongation, the electronic states of the MoDTC molecule and Fe(001) surface were computed, and the catalytic effects of Fe(001) surface to the molecule was found. We also found that extreme friction would influence the complete Mo-O bond dissociation. By using the hybrid quantum chemical/classical molecular dynamics method, we successfully simulated the tribochemical reaction dynamics of MoDTC as a friction modifier and obtained the influences of nascent iron surface and friction on its chemical reaction.

AB - Using a hybrid quantum chemical/classical molecular dynamics method, we have studied the tribochemical reaction dynamics of molybdenum dithiocarbamate (MoDTC), a commonly used friction modifier in automobile engine oils. MoDTC molecule adsorbed on rubbing nascent iron surface was situated. We firstly investigated the dynamic behavior of MoDTC molecule on the rubbing Fe(001) surface. During the friction simulation, the elongation of Mo-O bonds was observed, forming the Mo 2S 4 and thiocarbamic acid molecules. To unveil the detailed mechanism of this bond elongation, the electronic states of the MoDTC molecule and Fe(001) surface were computed, and the catalytic effects of Fe(001) surface to the molecule was found. We also found that extreme friction would influence the complete Mo-O bond dissociation. By using the hybrid quantum chemical/classical molecular dynamics method, we successfully simulated the tribochemical reaction dynamics of MoDTC as a friction modifier and obtained the influences of nascent iron surface and friction on its chemical reaction.

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Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study

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