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Establishment of Theoretical Basis on Running-in and Seizure Based on Quantum Chemistry for Super-low Friction Technology Development

Research Project

Project/Area Number 26249011
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Design engineering/Machine functional elements/Tribology
Research InstitutionTohoku University

Principal Investigator

Kubo Momoji  東北大学, 金属材料研究所, 教授 (90241538)

Co-Investigator(Kenkyū-buntansha) 足立 幸志  東北大学, 工学(系)研究科(研究院), 教授 (10222621)
樋口 祐次  東北大学, 金属材料研究所, 助教 (30613260)
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥32,240,000 (Direct Cost: ¥24,800,000、Indirect Cost: ¥7,440,000)
Fiscal Year 2016: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Fiscal Year 2015: ¥10,140,000 (Direct Cost: ¥7,800,000、Indirect Cost: ¥2,340,000)
Fiscal Year 2014: ¥12,090,000 (Direct Cost: ¥9,300,000、Indirect Cost: ¥2,790,000)
Keywords超低摩擦 / 量子化学 / トライボロジー / なじみ / 焼付き
Outline of Final Research Achievements

By using tribochemial reaction simulators based on our developed first-principles and tight-binding quantum chemical molecular dynamics methods, the mechanisms of running-in and seizure on various lubricating films were elucidated and the prevention method of seizure was successfully proposed. We also clarified that tribochemical reactions strongly depend on the lubricating films. Furthermore, we successfully developed a new tribochemical reaction simulator based on ReaxFF molecular dynamics method for larger system. Clarified running-in and seizure phenomena by our simulations were good agreement with the experimental observations and then the accuracy of the simulation methodologies is verified. Furthermore, wear phenomena after the running-in and seizure were also clarified by our simulations and we successfully proposed the prevention method of wear. Finally we concluded that these outcomes are more than planned results.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Annual Research Report
  • 2014 Annual Research Report

Research Products

(48 results)

All 2017 2016 2015 2014 Other

All Int'l Joint Research (3 results) Journal Article (12 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 12 results,  Open Access: 4 results) Presentation (30 results) (of which Int'l Joint Research: 10 results,  Invited: 26 results) Book (1 results) Remarks (2 results)

  • [Int'l Joint Research] Ecole de Centrale de Lyon/INSA Lyon(フランス)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] Ecole Centrale de Lyon/INSA Lyon(フランス)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] Shenzhen University/Xi’an Jiaotong University(中国)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Diamond-Like Carbon Coating under Oleic Acid Lubrication: Evidence for Graphene Oxide Formation in Superlow Friction2017

    • Author(s)
      M. I. De Barros Bouchet, J. M. Martin, J. Avila, M. Kano, K. Yoshida, T. Tsuruda, S. Bai, Y. Higuchi, N. Ozawa, M. Kubo, and M. C. Asensio
    • Journal Title

      Sci. Rep.

      Volume: 7 Pages: 46394-46394

    • DOI

      10.1038/srep46394

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Coarse-Grained Molecular Dynamics Simulation of Void Growth Process in the Block Structure of Semicrystalline Polymers2016

    • Author(s)
      Y. Higuchi and M. Kubo
    • Journal Title

      Model. Simul. Mater. Sci. Eng.

      Volume: 24 Pages: 055006-055006

    • DOI

      10.1088/0965-0393/24/5/055006

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations2016

    • Author(s)
      Kentaro Kawaguchi, Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
    • Journal Title

      ACS Appl. Mater. Interfaces

      Volume: - Pages: 11830-11841

    • DOI

      10.1021/acsami.5b11910

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Large-Scale Coarse-Grained Molecular Dynamics Simulation Based on MPI Parallel Computing: Mechanical Properties of Polymers in Molecular Scale2016

    • Author(s)
      Y. Higuchi and M. Kubo
    • Journal Title

      HPCS Series

      Volume: - Pages: 9-14

    • NAID

      170000164313

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational Study on Low Friction Mechanism of Diamond-Like Carbon Induced by Oxidation Reaction2016

    • Author(s)
      S. Bai, J. Xu, Y. Higuchi, N. Ozawa, K. Adachi, S. Mori, K. Kurihara, and M. Kubo
    • Journal Title

      Proceedings of the 16th International Conference on Nanotechnolog

      Volume: - Pages: 941-943

    • DOI

      10.1109/nano.2016.7751361

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations2016

    • Author(s)
      T. Kuwahara, H. Ito, K. Kawaguchi, Y. Higuchi, N. Ozawa, and M. Kubo
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 120 Pages: 2615-2627

    • DOI

      10.1021/acs.jpcc.5b08561

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Elucidation of Chemical Reaction Dynamics in SiC Etching with SF6/O2 Plasma2016

    • Author(s)
      H. Ito, T. Kuwahara, K. Kawaguchi, Y. Higuchi, N. Ozawa, and M. Kubo
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 18 Pages: 7808-7819

    • DOI

      10.1039/c5cp06515a

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nanoscratching of Multi-Layer Graphene by Molecular Dynamics Simulations2015

    • Author(s)
      Q. Zhang, D.F. Diao, and M. Kubo
    • Journal Title

      Tribology Intern.

      Volume: 88 Pages: 85-88

    • DOI

      10.1016/j.triboint.2015.03.004

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Different Dynamic Behaviors of the Dissociation and Recombination Reactions in a Model Calculation of Polyethylene by First-Principles Steered Molecular Dynamics Simulation2015

    • Author(s)
      Y. Higuchi, T. Ishikawa, N. Ozawa, L. Chazeau, J.-Y. Cavaille and M. Kubo
    • Journal Title

      Chem. Phys.

      Volume: 459 Pages: 96-101

    • DOI

      10.1016/j.chemphys.2015.08.007

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] The reason why thin-film silicon grows layer by layer in plasma-enhanced chemical vapor deposition2015

    • Author(s)
      Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo
    • Journal Title

      Sci. Rep.

      Volume: 5 Pages: 9052-9052

    • DOI

      10.1038/srep09052

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films2014

    • Author(s)
      Shandan Bai, Hiroki Murabayashi, Yoshihiko Kobayashi, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, and Momoji Kubo
    • Journal Title

      RSC Adv.

      Volume: 4 Pages: 33739-33748

    • DOI

      10.1039/c4ra04065a

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation2014

    • Author(s)
      H. Murabayashi, T. Tsuruda, Y. Wang, Y. Kobayashi, S. Bai, Y. Higuchi, N. Ozawa, K. Adachi, and M. Kubo
    • Journal Title

      J. Comput. Chem. Jpn.

      Volume: 13 Issue: 3 Pages: 177-178

    • DOI

      10.2477/jccj.2014-0034

    • NAID

      130004694027

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Presentation] マテリアルズインフォーマティクスのための計算化学と材料設計2017

    • Author(s)
      久保百司
    • Organizer
      日本電子材料技術協会セミナー
    • Place of Presentation
      早稲田大学、東京
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 現場を見据えたマルチフィジックス計算科学シミュレーション技術~実際の適用例とその成果、今後の課題と可能性~2017

    • Author(s)
      久保百司
    • Organizer
      情報機構セミナー
    • Place of Presentation
      大田区産業プラザ、東京
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 量子分子動力学法によるダイヤモンドライクカーボンとMoDTCのトライボ化学反応ダイナミクス2016

    • Author(s)
      久保百司、村林宏紀、渡瀬恵子、大谷優介、西松毅、樋口祐次、尾澤伸樹
    • Organizer
      第27回内燃機関シンポジウム
    • Place of Presentation
      東京工業大学、東京
    • Year and Date
      2016-12-05
    • Related Report
      2016 Annual Research Report
  • [Presentation] Quantum Chemical Molecular Dynamics Simulations on Control of Tribochemical Reaction Dynamics for Design of Super-Low Friction System2016

    • Author(s)
      Momoji Kubo
    • Organizer
      EMN Phuket Meeting 2016 Energy Materials and Nanotechnology
    • Place of Presentation
      Phuket, Thailand
    • Year and Date
      2016-11-03
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics of Diamond-Like Carbon Thin Films2016

    • Author(s)
      Momoji Kubo
    • Organizer
      8th International Conference on Multiscale Materials Modeling
    • Place of Presentation
      Dijon, France
    • Year and Date
      2016-10-09
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Superlubricity of ta-C with Oleic Acid Evidence for Graphene Oxide Formation2016

    • Author(s)
      Momoji Kubo, De Barros Bouchet Maria Isabel, and Jean Michel Martin
    • Organizer
      TFC ElyT Workshop 2016
    • Place of Presentation
      Zao, Japan
    • Year and Date
      2016-10-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 計算科学による超低摩擦材料設計のための摩擦プロセスシミュレーション2016

    • Author(s)
      久保百司
    • Organizer
      第65回高分子討論会
    • Place of Presentation
      神奈川大学横浜キャンパス、横浜
    • Year and Date
      2016-09-14
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Synthesis and Etching Processes of Silicon Carbide2016

    • Author(s)
      Momoji Kubo
    • Organizer
      PRICM9
    • Place of Presentation
      Kyoto, Japan
    • Year and Date
      2016-08-01
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Super-Low Friction Property of Si-doped Diamond-Like Carbon by the Generation of Graphene Structure: Quantum Chemical Molecular Dynamics Simulations2016

    • Author(s)
      Momoji Kubo, Shandan Bai, Miho Nakamura, Yuji Higuchi, Nobuki Ozawa
    • Organizer
      CIMTEC 2016
    • Place of Presentation
      Perugia, Italy
    • Year and Date
      2016-06-05
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Super-Low Friction Mechanism of Diamond-Like Carbon Thin Films: Tight-Binding Quantum Chemical Molecular Dynamics Simulations2016

    • Author(s)
      Momoji Kubo
    • Organizer
      Global Nanotechnology Congress and EXPO
    • Place of Presentation
      Dubai, United Arab Emirates
    • Year and Date
      2016-04-21
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] マルチフィジックス計算科学シミュレーションとデータ科学2016

    • Author(s)
      久保百司
    • Organizer
      分子技術と理論計算・データ科学
    • Place of Presentation
      大阪大学豊中キャンパス、大阪
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Quantum Chemical Molecular Dynamics Simulations on Tribological and Mechanical Properties of Diamond-Like Carbon2016

    • Author(s)
      Momoji Kubo
    • Organizer
      BIT’s 2nd Annual World Congress of Smart Materials 2016
    • Place of Presentation
      Singapore, Singapore
    • Year and Date
      2016-03-04
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] スーパーコンピュータを活用した計算科学2016

    • Author(s)
      久保百司
    • Organizer
      第7回ナノテク・低炭素化材料技術シンポジウム
    • Place of Presentation
      東北大学原子分子材料科学高等研究機構、仙台
    • Year and Date
      2016-01-12
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 摩擦と化学反応が複雑に絡み合ったトライボ化学反応の計算科学シミュレーション2016

    • Author(s)
      久保百司
    • Organizer
      2016年度第1回トライボケミストリー研究会
    • Place of Presentation
      函館市民会館、函館
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 計算科学シミュレーションによるダイヤモンドライクカーボンの超低摩擦機能の設計2016

    • Author(s)
      久保百司
    • Organizer
      産業技術連携推進会議製造プロセス部会表面技術分科会平成28年度第3回DLC技術研究会
    • Place of Presentation
      宮城県自治会館、仙台
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 計算科学シミュレーションの“現場”での活用ポイント・ノウハウ~各種ナノ材料設計、成膜、半導体・ナノ加工~2015

    • Author(s)
      久保百司
    • Organizer
      情報機構セミナー
    • Place of Presentation
      大田区産業プラザ、東京
    • Year and Date
      2015-11-20
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Development of Multi-Physics Simulators Based on Quantum Chemical Molecular Dynamics Method for Tribology, MEMS, and Energy Systems2015

    • Author(s)
      Momoji Kubo
    • Organizer
      The 10th Anniversary General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2015-11-01
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 摩擦と化学反応が複雑に絡み合ったマルチフィジックス現象の計算科学シミュレーション2015

    • Author(s)
      久保百司
    • Organizer
      東北大学大学院薬学研究科セミナー
    • Place of Presentation
      東北大学大学院薬学研究科、仙台
    • Year and Date
      2015-10-23
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics and Its Influence on Mechanical Properties2015

    • Author(s)
      Momoji Kubo
    • Organizer
      International Workshop on Multiscale Computations on Mechanical Properties
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2015-10-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Development of Multi-Physics and Multi-Scale Simulators on MEMS, Semiconductor, and Tribology Processes2015

    • Author(s)
      Momoji Kubo
    • Organizer
      Xi’an Jiaotong University MEMS Seminar
    • Place of Presentation
      Xi’an, China
    • Year and Date
      2015-09-02
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 化学反応を考慮したマルチフィジックスシミュレータの開発とマルチスケールへの展開2015

    • Author(s)
      久保百司
    • Organizer
      第2回計算科学を活用した機能性材料開発ワークショップ
    • Place of Presentation
      新エネルギー・産業技術総合開発機構本部、川崎
    • Year and Date
      2015-06-04
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 量子化学に基づくマルチフィジックス・マルチスケールシミュレータの開発とシステム・材料設計への応用2015

    • Author(s)
      久保百司
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス、東京
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 量子分子動力学法によるトライボロジーシミュレーション2015

    • Author(s)
      久保百司
    • Organizer
      トライボロジー会議2015春
    • Place of Presentation
      姫路商工会議所、姫路
    • Year and Date
      2015-05-27
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Multi-Physics Quantum Chemical Molecular Dynamics Simulations for the Design and Control of Chemical Reaction Dynamics2015

    • Author(s)
      Momoji Kubo
    • Organizer
      Theoretical Chemistry Colloquium
    • Place of Presentation
      Taipei, Taiwan
    • Year and Date
      2015-05-01
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Development of Multi-Physics Simulator Based on First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Method2015

    • Author(s)
      Momoji Kubo
    • Organizer
      2015 Symposium on Material Science and Energy Perspectives
    • Place of Presentation
      Taipei, Taiwan
    • Year and Date
      2015-04-30
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Multi-Physics Simulations on Growth and Tribology Processes of Diamond-Like Carbon Thin Films2015

    • Author(s)
      Momoji Kubo
    • Organizer
      ISPLASMA 2015
    • Place of Presentation
      Nagoya, Japan
    • Year and Date
      2015-03-26 – 2015-03-31
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] トライボ化学反応ダイナミクスのマルチフィジックスシミュレーション2015

    • Author(s)
      久保百司
    • Organizer
      トライボロジー懇談会
    • Place of Presentation
      東北大学青葉山キャンパス
    • Year and Date
      2015-01-26
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 計算科学シミュレーション技術の基礎と各応用事例~現場で“使える”計算科学~2014

    • Author(s)
      久保百司
    • Organizer
      情報機構セミナー
    • Place of Presentation
      江東区産業会館
    • Year and Date
      2014-11-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] トライボロジーシミュレーション2014

    • Author(s)
      久保百司
    • Organizer
      グリーントライボ・ネットワーク夏の学校2014
    • Place of Presentation
      東北大学電気通信研究所ナノスピン棟
    • Year and Date
      2014-07-14 – 2014-07-15
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Tribochemical Reaction Dynamics by First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Methods2014

    • Author(s)
      Momoji Kubo
    • Organizer
      13th International Ceramics Congress & 6th Forum on New Materials
    • Place of Presentation
      Montecatini Terme, Italy
    • Year and Date
      2014-06-08 – 2014-06-10
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Book] 表面・界面技術ハンドブック2016

    • Author(s)
      伊藤 寿、桑原卓哉、樋口祐次、尾澤伸樹、久保百司
    • Total Pages
      858
    • Publisher
      エヌ・ティー・エス
    • Related Report
      2016 Annual Research Report
  • [Remarks] 東北大学金属材料研究所計算材料学研究部門 久保研究室

    • URL

      http://www.simulation.imr.tohoku.ac.jp/

    • Related Report
      2016 Annual Research Report
  • [Remarks] 東北大学久保研究室(金属材料研究所 計算材料学研究部門)

    • URL

      http://www.simulation.imr.tohoku.ac.jp/index.html

    • Related Report
      2015 Annual Research Report

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Published: 2014-04-04   Modified: 2018-03-22  

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