Computational chemistry study on tribochemistry of additive-based solid lubrication

Tasuku Onodera; Takanori Kuriaki; Yusuke Morita; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Clotilde Minfray; Momoji Kubo; Jean Michel Martin; Akira Miyamoto

Computational chemistry study on tribochemistry of additive-based solid lubrication

Tasuku Onodera, Takanori Kuriaki, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Clotilde Minfray, Momoji Kubo, Jean Michel Martin, Akira Miyamoto

Frontier Energy Research Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

The lubrication mechanism of the zinc phosphate film derived from ZDDP was studied using genuine computational chemistry methods, i.e., NEW RYUDO code, a hybrid quantum chemical/classical molecular dynamics simulation, and a vibrational spectrum simulator. Using the NEW-RYUDO program, the dynamic behavior of the wear particle was observed. The deformation of Fe₂O wear particle during simulation along the friction direction was observed at the simulation time of 250 psec. Several Fe atoms in the wear particle migrated into the phosphate matrix at 500 ps. The phosphate matrix digested the FeO wear particle due to their interfacial chemical reaction. The anti-wear mechanism of ZDDP-derived film was based on the digestion of wear particles due to wear during the friction process. This is an abstract of a paper presented at the Proceedings of World Tribology Conference (Kyoto, Japan 9/6-11/2009).

Original language	English
Title of host publication	World Tribology Congress 2009 - Proceedings
Pages	756
Number of pages	1
Publication status	Published - 2009
Event	World Tribology Congress 2009 - Kyoto, Japan Duration: Sep 6 2009 → Sep 11 2009

Other

Other	World Tribology Congress 2009
Country	Japan
City	Kyoto
Period	9/6/09 → 9/11/09

All Science Journal Classification (ASJC) codes

Process Chemistry and Technology
Mechanical Engineering

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Onodera, T., Kuriaki, T., Morita, Y., Suzuki, A., Koyama, M., Tsuboi, H., Hatakeyama, N., Endou, A., Takaba, H., Del Carpio, C. A., Minfray, C., Kubo, M., Martin, J. M., & Miyamoto, A. (2009). Computational chemistry study on tribochemistry of additive-based solid lubrication. In World Tribology Congress 2009 - Proceedings (pp. 756)

Computational chemistry study on tribochemistry of additive-based solid lubrication. / Onodera, Tasuku; Kuriaki, Takanori; Morita, Yusuke; Suzuki, Ai; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Del Carpio, Carlos A.; Minfray, Clotilde; Kubo, Momoji; Martin, Jean Michel; Miyamoto, Akira.

World Tribology Congress 2009 - Proceedings. 2009. p. 756.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Onodera, Tasuku ; Kuriaki, Takanori ; Morita, Yusuke ; Suzuki, Ai ; Koyama, Michihisa ; Tsuboi, Hideyuki ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Del Carpio, Carlos A. ; Minfray, Clotilde ; Kubo, Momoji ; Martin, Jean Michel ; Miyamoto, Akira. / Computational chemistry study on tribochemistry of additive-based solid lubrication. World Tribology Congress 2009 - Proceedings. 2009. pp. 756

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title = "Computational chemistry study on tribochemistry of additive-based solid lubrication",

abstract = "The lubrication mechanism of the zinc phosphate film derived from ZDDP was studied using genuine computational chemistry methods, i.e., NEW RYUDO code, a hybrid quantum chemical/classical molecular dynamics simulation, and a vibrational spectrum simulator. Using the NEW-RYUDO program, the dynamic behavior of the wear particle was observed. The deformation of Fe2O wear particle during simulation along the friction direction was observed at the simulation time of 250 psec. Several Fe atoms in the wear particle migrated into the phosphate matrix at 500 ps. The phosphate matrix digested the FeO wear particle due to their interfacial chemical reaction. The anti-wear mechanism of ZDDP-derived film was based on the digestion of wear particles due to wear during the friction process. This is an abstract of a paper presented at the Proceedings of World Tribology Conference (Kyoto, Japan 9/6-11/2009).",

author = "Tasuku Onodera and Takanori Kuriaki and Yusuke Morita and Ai Suzuki and Michihisa Koyama and Hideyuki Tsuboi and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and {Del Carpio}, {Carlos A.} and Clotilde Minfray and Momoji Kubo and Martin, {Jean Michel} and Akira Miyamoto",

year = "2009",

language = "English",

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AU - Onodera, Tasuku

AU - Kuriaki, Takanori

AU - Morita, Yusuke

AU - Suzuki, Ai

AU - Koyama, Michihisa

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Del Carpio, Carlos A.

AU - Minfray, Clotilde

AU - Kubo, Momoji

AU - Martin, Jean Michel

AU - Miyamoto, Akira

PY - 2009

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N2 - The lubrication mechanism of the zinc phosphate film derived from ZDDP was studied using genuine computational chemistry methods, i.e., NEW RYUDO code, a hybrid quantum chemical/classical molecular dynamics simulation, and a vibrational spectrum simulator. Using the NEW-RYUDO program, the dynamic behavior of the wear particle was observed. The deformation of Fe2O wear particle during simulation along the friction direction was observed at the simulation time of 250 psec. Several Fe atoms in the wear particle migrated into the phosphate matrix at 500 ps. The phosphate matrix digested the FeO wear particle due to their interfacial chemical reaction. The anti-wear mechanism of ZDDP-derived film was based on the digestion of wear particles due to wear during the friction process. This is an abstract of a paper presented at the Proceedings of World Tribology Conference (Kyoto, Japan 9/6-11/2009).

AB - The lubrication mechanism of the zinc phosphate film derived from ZDDP was studied using genuine computational chemistry methods, i.e., NEW RYUDO code, a hybrid quantum chemical/classical molecular dynamics simulation, and a vibrational spectrum simulator. Using the NEW-RYUDO program, the dynamic behavior of the wear particle was observed. The deformation of Fe2O wear particle during simulation along the friction direction was observed at the simulation time of 250 psec. Several Fe atoms in the wear particle migrated into the phosphate matrix at 500 ps. The phosphate matrix digested the FeO wear particle due to their interfacial chemical reaction. The anti-wear mechanism of ZDDP-derived film was based on the digestion of wear particles due to wear during the friction process. This is an abstract of a paper presented at the Proceedings of World Tribology Conference (Kyoto, Japan 9/6-11/2009).

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BT - World Tribology Congress 2009 - Proceedings

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Y2 - 6 September 2009 through 11 September 2009

ER -