• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Chemical Reaction Dynamics in Friction-induced Self-organization and Self-healing of Tribofilms

Research Project

Project/Area Number 19K05380
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionTohoku University

Principal Investigator

Ootani Yusuke  東北大学, 金属材料研究所, 准教授 (70618777)

Project Period (FY) 2019-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2020: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywordsトライボロジー / 反応分子動力学法 / 第一原理分子動力学法 / 炭化ケイ素 / ダイヤモンドライクカーボン / トライボケミストリー / 摩擦 / 水潤滑 / 密度汎関数強束縛分子動力学法 / 密度汎関数強束縛法
Outline of Research at the Start

近年、摩擦が潤滑フィルムの自己形成を誘起し、フィルムの摩耗と自己修復を繰り返しながら超低摩擦を発現する現象が報告されており、潤滑油を用いない新しい超低摩擦技術として注目されている。これまでの我々の分子動力学シミュレーションから、自己形成過程における化学反応が明らかになりつつあるが、大規模なシミュレーションを要する自己修復過程は手付かずであった。そこで本研究では、大規模計算が可能な反応分子動力学法を導入することで自己修復を担う化学反応を明らかにし、超低摩擦技術に向けた摩擦界面設計の学理を構築することを目的とする。これにより、潤滑油を使えない機械の低摩擦化に貢献することを目指す。

Outline of Final Research Achievements

In this work, we performed molecular dynamics-based sliding simulations to investigate the atomic-scale phenomena at sliding interfaces. Accurate first-principles molecular dynamics simulation elucidated the mechanically induced chemical reaction dynamics at the sliding interface. It also showed that the different electronic structure of sliding materials can lead to the different frictional property. In addition, large-scale reactive molecular dynamics simulation clarified the atomic-scale mechanism of the self-formation, wear, and self-healing process of lubricant films.

Academic Significance and Societal Importance of the Research Achievements

従来の類似研究では、摩擦界面での化学反応ダイナミクスのみに焦点が当てられていたのに対し、本研究では潤滑フィルムの自己形成、摩耗、自己修復メカニズムまでも対象として研究を行なった。これにより、摩擦界面で力学的に誘起される化学反応が超低摩擦をもたらすメカニズムが明らかになり、実際の摺動材料や摩擦システムの設計・開発にダイレクトに寄与できる摩擦界面の学理を構築することができた。これらの成果から、今後、摩擦界面での化学反応を積極的に利用した新しい摩擦低減技術の展開が期待できる。

Report

(4 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (24 results)

All 2022 2021 2020 2019 Other

All Int'l Joint Research (2 results) Journal Article (9 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 6 results,  Open Access: 4 results) Presentation (12 results) (of which Int'l Joint Research: 3 results,  Invited: 2 results) Remarks (1 results)

  • [Int'l Joint Research] Shanghai Ocean University(中国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Shanghai Ocean University(中国)

    • Related Report
      2019 Research-status Report
  • [Journal Article] Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures2022

    • Author(s)
      Y. Ootani, J. Xu, F. Nakamura, M. Kawaura, S. Uehara, Y. Wang, N. Ozawa, K. Adachi, M. Kubo
    • Journal Title

      J. Phys. Chem. C

      Volume: 126 Issue: 5 Pages: 2728-2736

    • DOI

      10.1021/acs.jpcc.1c07668

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Interplay of Molecular Dynamics Simulation and Friction Experiment2021

    • Author(s)
      大谷優介、足立幸志、久保百司
    • Journal Title

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS

      Volume: 66 Issue: 4 Pages: 288-293

    • DOI

      10.18914/tribologist.66.04_288

    • NAID

      130008024829

    • ISSN
      0915-1168, 2189-9967
    • Year and Date
      2021-04-15
    • Related Report
      2021 Annual Research Report
  • [Journal Article] 摩擦界面において力学的に誘起される化学反応がもたらす摩耗の分子動力学シミュレーション2021

    • Author(s)
      大谷優介、王楊、足立幸志、久保百司
    • Journal Title

      フロンティア

      Volume: 3 Pages: 74-80

    • Related Report
      2021 Annual Research Report
  • [Journal Article] 水環境における炭化ケイ素の摩擦・摩耗シミュレーション-水潤滑を利用した低摩擦システムの実用化に向けて-2021

    • Author(s)
      川浦正之、大谷優介、久保百司
    • Journal Title

      セラミックス

      Volume: 56 Pages: 690-693

    • Related Report
      2021 Annual Research Report
  • [Journal Article] Non-Empirical Law for Nanoscale Atom-by-Atom Wear2021

    • Author(s)
      Y. Wang, J. Xu, Y. Ootani, N. Ozawa, K. Adachi, M. Kubo
    • Journal Title

      Adv. Sci

      Volume: 8 Issue: 2 Pages: 20028271-6

    • DOI

      10.1002/advs.202002827

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Cooperative Roles of Chemical Reactions and Mechanical Friction in Chemical Mechanical Polishing of Gallium Nitride Assisted by OH Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations2021

    • Author(s)
      K. Kawaguchi, Y. Wang, J. Xu, Y. Ootani, Y. Higuchi, N. Ozawa, M. Kubo
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 23 Issue: 7 Pages: 4075-4084

    • DOI

      10.1039/d0cp05826b

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H2 Gas: Implications for Solid Lubricant Coatings2020

    • Author(s)
      Y. Wang, Y. Su, J. Zhang, Q. Chen, J. Xu, S. Bai, Y. Ootani, N. Ozawa, M.-I. B. Bouchet, J. M. Martin, K. Adachi, M. Kubo
    • Journal Title

      ACS Appl. Nano Matter.

      Volume: 3 Issue: 7 Pages: 7297-7304

    • DOI

      10.1021/acsanm.0c01775

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-Principles Molecular Dynamics Study of Silicon-based Ceramics: Different Tribochemical Reaction Mechanisms during the Running-in Period of Silicon Nitride and Silicon Carbide2020

    • Author(s)
      Y. Ootani, J. Xu, K. Adachi, M. Kubo
    • Journal Title

      J. Phys. Chem. C

      Volume: 124 Issue: 37 Pages: 20079-20089

    • DOI

      10.1021/acs.jpcc.0c04613

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Super-Low Friction in Aqueous Environment2020

    • Author(s)
      Y. Ootani, J. Xu, N. Takahashi, K. Akagami, S. Sakaki, Y. Wang, N. Ozawa, T. Hatano, K. Adachi, M. Kubo
    • Journal Title

      J. Phys. Chem. C

      Volume: 124 Issue: 15 Pages: 8295-8303

    • DOI

      10.1021/acs.jpcc.0c02068

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] 鉄の摩擦界面における水のトライボ化学反応が摩擦・摩耗に与える影響: 反応分子動力学シミュレーション解析2021

    • Author(s)
      大谷優介、土子政貴、王楊、尾澤伸樹、久保百司
    • Organizer
      トライボロジー会議2021春
    • Related Report
      2021 Annual Research Report
  • [Presentation] Molecular Dynamics Study on the Super-low Friction Mechanism of Silicon Carbide in Water2021

    • Author(s)
      Yusuke Ootani
    • Organizer
      The 24th International Annual Symposium on Computational Science and Engineering
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Dynamics Simulation Study on Mechanochemical Reaction Dynamics at Sliding Interface2021

    • Author(s)
      大谷優介
    • Organizer
      令和3年度化学系学協会東北大会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 水潤滑下におけるSiC-DLCコーティング材の反応分子動力学シミュレーション2021

    • Author(s)
      川浦正之, 王楊, 大谷優介, 尾澤 伸樹, 足立幸志, 久保 百司
    • Organizer
      トライボロジー会議2021春
    • Related Report
      2021 Annual Research Report
  • [Presentation] 炭化ケイ素のトライボフィルムの自己修復をもたらすトライボケミカル反応の分子動力学シミュレーション解析2021

    • Author(s)
      川浦正之, 大谷優介, 尾澤 伸樹, 久保 百司
    • Organizer
      トライボロジー会議2021秋
    • Related Report
      2021 Annual Research Report
  • [Presentation] Continuous formation process of lubricant tribofilm of SiC in an aqueous environment: Molecular dynamics simulation2021

    • Author(s)
      Masayuki Kawaura, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
  • [Presentation] 炭化ケイ素の摩擦界面で起こる潤滑膜自己形成の化学反応ダイナミクス2021

    • Author(s)
      大谷優介、中村文哉、王楊、尾澤伸樹、久保百司
    • Organizer
      第23回 理論科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 炭化ケイ素のトライボ膜形成プロセスと低摩擦発現メカニズムの分子動力学シミュレーション解析2019

    • Author(s)
      大谷優介、中村文哉、王楊、足立幸志、久保百司
    • Organizer
      トライボロジー会議2019春 東京
    • Related Report
      2019 Research-status Report
  • [Presentation] ケイ素系セラミックスが水中で発現する超低摩擦メカニズム:機械におけるなじみ現象の理解に向けた計算と実験の連携2019

    • Author(s)
      大谷優介、許競翔、高橋直己、赤上研太、足立幸志、久保百司
    • Organizer
      第22回理論科学討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] Reactive Molecular Dynamics Simulation Study on Tribofilm Formation Process of Silicon Carbide in Water2019

    • Author(s)
      Y. Ootani, J. Xu, F. Nakamura, Y. Wang, K. Adachi, M. Kubo
    • Organizer
      Tribochemistry Hakodate 2019
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics and Friction Experiment Study on Super-Low Friction Mechanism of Silicon-Based Ceramics in Water Lubrication2019

    • Author(s)
      Y. Ootani, J. Xu, N. Takahashi, K. Akagami, K. Adachi, M. Kubo
    • Organizer
      ITC Sendai 2019
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] シリコン系セラミックスの摩擦界面で自己形成する潤滑膜の分子動力学シミュレーション解析2019

    • Author(s)
      大谷優介、許競翔、高橋直己、赤上研太、足立幸志、久保百司
    • Organizer
      第33回 分子シミュレーション
    • Related Report
      2019 Research-status Report
  • [Remarks] 精密な微小機械システムの材料の摩耗量予測式を提案

    • URL

      http://www.imr.tohoku.ac.jp/ja/news/results/detail---id-1290.html

    • Related Report
      2020 Research-status Report

URL: 

Published: 2019-04-18   Modified: 2023-01-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi