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

First-Principles Study on Chemical Reactions Induced by Friction: Design of Low Friction and Wear Resistance Materials

Research Project

Project/Area Number 17K14430
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

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

Project Period (FY) 2017-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2018: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords第一原理分子動力学法 / 密度汎関数強束縛分子動力学法 / トライボロジー / トライボケミストリー / トライボ化学反応 / 水潤滑 / ケイ素系セラミックス
Outline of Final Research Achievements

Reduction of friction is strongly required to reduces the energy loss of machines. Thus, recently, chemical reaction induced by friction is attracted much attention as a low friction technique. In this work, we investigated the chemical reaction mechanism induced by friction and proposed the design principles of low friction sliding materials. We developed quantum chemistry based friction simulator and applied it to chemical reaction at the sliding interface of silicon based materials. We elucidated the chemical reaction mechanism at sliding interface and following super-low friction mechanism by combining an accurate molecular dynamics method and large-scale molecular dynamics method. Moreover, we verified our simulation results by friction experiments and proposed the design principles of low friction materials.

Academic Significance and Societal Importance of the Research Achievements

本研究では、ケイ素系材料を対象とし、摩擦が誘起する化学反応がもたらす潤滑膜形成機構と超低摩擦メカニズムを明らかにし、低摩擦な材料設計指針を提案した。従来の類似研究では、摩擦が誘起する化学反応プロセスの解析にとどまっていたのに対し、本研究では化学反応がもたらす超低摩擦発現のメカニズムを初めて明らかにした。これにより、今後、ケイ素系材料を用いる微小電気機械システムや水潤滑システムなどにおいて、低摩擦・低摩耗な摺動材料の設計が期待できる。

Report

(3 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • Research Products

    (14 results)

All 2018 2017

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (12 results) (of which Int'l Joint Research: 5 results,  Invited: 1 results) Book (1 results)

  • [Journal Article] Contrasting Roles of Water at Sliding Interfaces between Silicon-Based Materials: First-Principles Molecular Dynamics Sliding Simulations2018

    • Author(s)
      Y. Ootani, J. Xu, T. Hatano, M. Kubo
    • Journal Title

      J. Phys. Chem. C

      Volume: 122 Issue: 19 Pages: 10459-10467

    • DOI

      10.1021/acs.jpcc.8b01953

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Presentation] 水潤滑下における炭化ケイ素と窒化ケイ素のなじみ過程の違い: 第一原理分子動力学シミュレーション解析2018

    • Author(s)
      大谷優介、中村文哉、久保百司
    • Organizer
      トライボロジー会議2018春東京
    • Related Report
      2018 Annual Research Report
  • [Presentation] 岩石のミクロな摩擦現象と地震メカニズムに関する連携研究2018

    • Author(s)
      大谷優介、久保百司、波多野恭弘
    • Organizer
      第2回ポスト「京」萌芽的課題 「基礎科学の挑戦」・「極限マテリアル」合同公開シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] ケイ素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計算解析2018

    • Author(s)
      大谷優介、許競翔、高橋直己、足立幸志、久保百司
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation Study on Tribolayer Formation of Silicon-Based Ceramics in Water Lubrication System2018

    • Author(s)
      Y. Ootani, J. Xu, N. Takahashi, K. Adachi, M. Kubo
    • Organizer
      SMS2018 SUMMIT of MATERIALS SCIENCE
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Simulation Study on the Structure, Role, and Formation Mechanism of Tribofilms of Silicon-Based Materials in Water2018

    • Author(s)
      Y. Ootani, J. Xu, N. Takahashi, K. Adachi, M. Kubo
    • Organizer
      The 9th International Conference on Multiscale Materials Modeling
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Tribochemical Wear of Silicon-Based Materials Mediated by Proton Transfer: Molecular Dynamics Sliding Simulation Analysis2018

    • Author(s)
      Y. Ootani
    • Organizer
      2018 HYDROGENIUS & I2CNER TRIBOLOGY SYMPOSIUM
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] ケイ素材料の摩擦界面における水の役割: 第一原理分子動力学計算による化学反応機構解析2017

    • Author(s)
      大谷優介、高橋直己、久保百司
    • Organizer
      トライボロジー会議 2017 春 東京
    • Related Report
      2017 Research-status Report
  • [Presentation] ケイ素系セラミックスの摩擦によって誘起される化学反応の第一原理分子動力学シミュレーション解析2017

    • Author(s)
      大谷優介、久保百司
    • Organizer
      第10回分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] First-Principles Molecular Dynamics Simulations for Tribochemical Reactions in Silicon Based Ceramics Sliding Interface2017

    • Author(s)
      Y. Ootani, N. Takahashi, M. Kubo
    • Organizer
      6th World Tribology Congress
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 摩擦によって誘起される化学反応がケイ素系セラミックスの摩擦・摩耗に与える影響:第一原理分子動力学解析2017

    • Author(s)
      大谷優介、久保百司
    • Organizer
      コンピュータ化学会秋季年会
    • Related Report
      2017 Research-status Report
  • [Presentation] 酸・塩基性溶液がケイ素系材料の摩耗に与える影響:第一原理分子動力学シミュレーション解析2017

    • Author(s)
      大谷優介、高橋直己、久保百司
    • Organizer
      トライボロジー会議 2017 秋 高松
    • Related Report
      2017 Research-status Report
  • [Presentation] First-Principles Molecular Dynamics Study on Chemical Reaction of Silicon-Based Materials Induced by Friction2017

    • Author(s)
      Y. Ootani, M. Kubo
    • Organizer
      International Symposium "Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory"
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Book] 数値解析と表面分析によるトライボロジーの解明と制御2018

    • Author(s)
      大谷優介、久保百司
    • Total Pages
      1192
    • Publisher
      株式会社テクノシステム
    • Related Report
      2017 Research-status Report

URL: 

Published: 2017-04-28   Modified: 2020-03-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi