Development of Multi-level Tribological Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics

2010 Fiscal Year Self-evaluation Report

• Project/Area Number: 20226005
• Research Category: Grant-in-Aid for Scientific Research (S)
• Allocation Type: Single-year Grants
• Research Field: Design engineering/Machine functional elements/Tribology
• Research Institution: Tohoku University
• Principal Investigator: MIYAMOTO Akira Tohoku University, 未来科学技術共同研究センター, 教授 (50093076)
• Project Period (FY): 2008 – 2012
• Keywords: マルチレベル / 量子分子動力学 / トライボケミカル / シミュレータ / 摩擦

Research Abstract

高信頼性・低環境負荷の自動車・機械装置の実現には、高機能かつ無リン・無硫黄の潤滑添加剤・磨耗防止剤が重要であり、潤滑添加剤・磨耗防止剤の機能の本質を解明するため、ナノ摩擦界面における被膜形成過程などトライボケミカル反応の解析手法が求められている。本研究では、研究代表者ら独自の手法である超高速量子分子動力学法などをベースに、量子論に基づいたミクロからメソ、マクロまでを含むマルチレベルトライボロジーシミュレータの開発することで、世界初の「マルチレベルトライボロジーシミュレータ」を開発し、新しい研究領域を切り開くことを目的とする。

Research Products

• [Journal Article] A computational chemistry study on friction of h-MoS2.Part II.Friction anisotropy (2010)
  • Author(s): Tasuku Onodera, Yusuke Morita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Momoji Kubo, Jean-Michel Martin, Akira Miyamoto
  • Journal Title: J.Phys.Chem.B 114 Pages: 15832-15838
  • Peer Reviewed
• [Journal Article] Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives (2010)
  • Author(s): Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
  • Journal Title: Modelling and Simulation in Materials Science and Engineering 18 Pages: 034009
  • Peer Reviewed
• [Journal Article] Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent Iron Surface : A Hybrid Quantum Chemical/Classical Molecular Dynamics Study (2010)
  • Author(s): 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
  • Journal Title: J Nanosci Nanotechnol 10 Pages: 2495-502
  • Peer Reviewed
• [Journal Article] A Computational Chemistry Study on Friction of h-MoS2 Part I : Mechanism of Single Sheet Lubrication (2009)
  • Author(s): Tasuku Onodera, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Jean-Michel Martin, Akira Miyamoto
  • Journal Title: The Journal of Physical Chemistry B 113 Pages: 16526-16536
  • Peer Reviewed
• [Journal Article] Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties : A Computational Chemistry Study (2009)
  • Author(s): 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
  • Journal Title: Applied Surface Science 256 Pages: 976-979
  • Peer Reviewed
• [Presentation] Multi-level Computational Chemistry Methods for Green and Sustainable Chemistry (2010)
  • Author(s): 宮本明
  • Organizer: 鳥取大学講演会
  • Place of Presentation: 鳥取県鳥取市鳥取大学
  • Year and Date: 2010-11-13
• [Presentation] Enabling and investigative tools : theory, modeling, and simulation Moderators (2010)
  • Author(s): Akira Miyamoto
  • Organizer: Long-term Impacts and Future Opportunities for Nanotechnology US-Japan-Korea-Taiwan Workshop
  • Place of Presentation: 茨木県つくば市つくば国際会議場
  • Year and Date: 2010-07-26
• [Presentation] Computational Chemistry as Practical Solution to Industrial Problems : Present States and Future Prospects (2010)
  • Author(s): 宮本明
  • Organizer: The 13th International Conference on Theoretical Aspects of Catalysis
  • Place of Presentation: 宮城県宮城郡松島町松島一の坊
  • Year and Date: 2010-06-21
• [Presentation] 賢材料と計算化学 (2010)
  • Author(s): 宮本明
  • Organizer: 新素材技術部会講演会
  • Place of Presentation: 東京
  • Year and Date: 2010-02-10
• [Presentation] New Horizons in Tribology : The Computational Chemistry Paradigm (2009)
  • Author(s): Akira Miyamoto, Takanori Kuriaki, Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A.Del Carpio, Momoji Kubo
  • Organizer: World Tribology Congress 2009
  • Place of Presentation: 京都市 国立京都国際会館
  • Year and Date: 2009-09-09
• [Book] 革新的な多孔質材料 (2010)
  • Author(s): 高羽洋充、宮本明
  • Total Pages: 129-134
  • Publisher: 化学同人
• [Remarks] ホームページ
  • URL: http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm