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Development of a 100-Million-Atoms Tribochemical Reaction Simulator and Establishment of a Theoretical Basis for Realizing Ultra-low Wear

Research Project

Project/Area Number 21H01235
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 18040:Machine elements and tribology-related
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, 工学研究科, 教授 (10222621)
Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2023: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2022: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2021: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Keywordsトライボ化学反応 / 分子動力学シミュレータ / 超低摩耗 / 超低摩擦 / 反応力場
Outline of Research at the Start

省エネルギー対策に対する強い要請から、自動車を始めとする機械産業において、超低摩擦・超低摩耗技術の実現が急務である。代表者は世界に先駆けて量子論に基づきトライボ化学反応を解明可能なシミュレータを開発してきたが、量子論では大規模計算が困難なため摩耗現象を解明できない問題が顕在化してきた。そこで本研究では、量子論に基づかなくても化学反応を解明可能な反応力場分子動力学法を発展させ、1億原子系でトライボ化学反応を解明可能なシミュレータを開発する。これにより「化学反応と機械的摩擦」が複雑に絡み合った摩耗現象の解明を可能とし、実験研究者と共同で超低摩耗を実現するためのトライボ化学反応の制御基盤を構築する。

Outline of Final Research Achievements

Due to the strong demand for energy conservation, there is an urgent need to realize ultra-low friction and ultra-low wear technology in the machinery industry, including automobiles. In this study, a simulator which can elucidate chemical reactions in 100-million-atoms system was developed (1) by integrating an already-developed reactive force field molecular dynamics simulator that can handle chemical reactions and an already-developed parallelized molecular dynamics simulator for several million-atom systems that cannot handle chemical reactions and (2) by implementing a hybrid parallelization of OpenMP and MPI. Furthermore, by applying the developed simulator to the SiC water lubrication process etc., we succeeded in clarifying wear phenomena, such as the effects of grain slippage and grain boundaries on the tribochemical reactions, which could be clarified only by large-scale calculations.

Academic Significance and Societal Importance of the Research Achievements

代表者は世界に先駆けて、量子論に基づきトライボ化学反応を解明可能なシミュレータを開発してきたが、量子論では大規模計算が不可能なため摩擦現象は解明できても、摩耗現象を解明できない問題点が顕在化してきた。そこで本研究では、量子論に基づかなくても化学反応を解明可能な反応力場分子動力学法を発展させることで、1億原子系でトライボ化学反応が誘起する摩耗現象を解明可能なトライボ化学反応シミュレータを開発した。これにより、「化学反応と機械的摩擦」が複雑に絡み合った摩耗現象のシミュレーションを世界に先駆けて実現するとともに、摩耗現象のトライボロジーシミュレーションという新たな研究分野を開拓することに成功した。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • Research Products

    (37 results)

All 2024 2023 2022 2021 Other

All Int'l Joint Research (3 results) Journal Article (10 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 7 results,  Open Access: 1 results) Presentation (22 results) (of which Int'l Joint Research: 11 results,  Invited: 22 results) Remarks (2 results)

  • [Int'l Joint Research] 西南交通大学/上海海洋大学(中国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Ecole Centrale de Lyon(フランス)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Faunhofer Institute(ドイツ)

    • Related Report
      2022 Annual Research Report
  • [Journal Article] Neural Network Molecular Dynamics Simulation on Friction-induced Chemical Reactions of Si3N4 in Water and Ethylene Glycol Environments2024

    • Author(s)
      Ryutaro Kudo, Yusuke Ootani, Shogo Fukushima, Nobuki Ozawa, and Momoji Kubo
    • Journal Title

      Chemistry Letters

      Volume: -

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Coarse-grained Molecular Dynamics Simulation of the Effect of Cross-Linking on the Wear Mechanism of Polymer Brush2024

    • Author(s)
      Zhongmin Liu, Yusuke Ootani, Shuichi Uehara, Jing Zhang, Qian Chen, Yang Wang, Nobuki Ozawa, and Momoji Kubo
    • Journal Title

      Chemistry Letters

      Volume: 53 Issue: 3

    • DOI

      10.1093/chemle/upae035

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reactive Molecular Dynamics Simulation Study on Atomic-Scale Adhesive Wear Mechanisms of Single Crystalline Body-Centered Cubic Iron2024

    • Author(s)
      Yusuke Ootani, Masaki Tsuchiko, Masayuki Kawaura, Mizuho Yokoi, Qian Chen, Yuta Asano, Nobuki Ozawa, and Momoji Kubo
    • Journal Title

      Tribology Letters

      Volume: 72 Issue: 2 Pages: 35-35

    • DOI

      10.1007/s11249-024-01834-8

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Mechanisms of Chemical-Reaction-Induced Tensile Deformation of an Fe/Ni/Cr Alloy Revealed by Reactive Atomistic Simulations2023

    • Author(s)
      Yang Wang, Haoyu Zhao, Chang Liu, Yusuke Ootani, Nobuki Ozawa, and Momoji Kubo
    • Journal Title

      RSC Advances

      Volume: 13 Issue: 10 Pages: 6630-6636

    • DOI

      10.1039/d2ra07039a

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Definition of Atomic-Scale Contact: What Dominates the Atomic-Scale Friction Behaviors?2022

    • Author(s)
      Yang Wang, Jie Qin, Jingxiang Xu, Junhui Sun, Lei Chen, Linmao Qian, and Momoji Kubo
    • Journal Title

      Langmuir

      Volume: 38 Issue: 38 Pages: 11699-11706

    • DOI

      10.1021/acs.langmuir.2c01786

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Mechanism of Superlubricity of a DLC/Si3N4 Contact in the Presence of Castor Oil and Other Green Lubricants2022

    • Author(s)
      Yun Long, Yang Wang, Volker Weihnacht, Stefan Makowski, Momoji Kubo, Jean Michel Martin, and Maria-Isabel De Barros Buchet
    • Journal Title

      Friction

      Volume: 10 Issue: 10 Pages: 1693-1706

    • DOI

      10.1007/s40544-022-0601-1

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [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ー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
  • [Presentation] Recent Advancement of Tribology Simulation: Neural Network Potential Molecular Dynamics2024

    • Author(s)
      Momoji Kubo
    • Organizer
      KTH-Tohoku University Workshop in Lulea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomistic Tribology Simulation - Present and Future Direction2023

    • Author(s)
      Momoji Kubo
    • Organizer
      Mini-Symposium on Simulations of Interfaces and Ionic Materials
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Large-Scale Molecular Dynamics Simulations on Concerted Processes of Chemical Reactions at Nano-Scale and Mechanics at Meso-Scale in Friction Interfaces2023

    • Author(s)
      Momoji Kubo
    • Organizer
      Joint USA-European Symposium on “Extreme-Scale Simulations, Machine Learning, and Neutron & X-Ray Scattering for Quantum Materials"
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Super-Large-Scale Molecular Dynamics Simulations on Chemical Reaction Dynamics and Nano-Mechanics by Supercomputer “MASAMUNE-IMR”2023

    • Author(s)
      Momoji Kubo
    • Organizer
      Seminar of Multi-Scale and Multi-Physics Computational Simulation Approach in Various Fields of Engineering
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Multi-Physics Simulations of Flow, Friction, and Reactions in Solid/Liquid Interface2023

    • Author(s)
      Momoji Kubo
    • Organizer
      10th International Congress on Industrial and Applied Mathematics
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomistic Tribology Simulation: Recent Advancement and Future Direction2023

    • Author(s)
      Momoji Kubo
    • Organizer
      9th International Tribology Conference, Fukuoka 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] スーパーコンピュータを活用した材料科学シミュレーション2023

    • Author(s)
      久保百司
    • Organizer
      工学院大学大学院工学研究科化学応用学専攻 化学応用学特論A
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピュータを活用した力学と化学反応の協奏現象シミュレーション2023

    • Author(s)
      久保百司
    • Organizer
      計算科学と情報学を用いた材料開発の新展開-2023
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピュータを活用した金属材料の腐食・摩耗現象の反応分子動力学シミュレーション2023

    • Author(s)
      久保百司
    • Organizer
      金属学会2023年秋期講演大会
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] マテリアルズインフォマティクスの基盤となる計算材料科学シミュレーションへの取組2023

    • Author(s)
      久保百司
    • Organizer
      表面・界面技術セミナー「グリーンイノベーションシンポジウム”かけ算の技術と地域活性化”」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] CVDプロセスと摩耗プロセスの全原子分子動力学シミュレーション2023

    • Author(s)
      久保百司
    • Organizer
      化学工学会反応工学部会CVD反応分科会第37回シンポジウム「CVDと薄膜の計算科学」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Large-Scale Molecular Dynamics Simulations by Supercomputer Gives Paradigm Shifts on Theoretical Research on Tribology2022

    • Author(s)
      Momoji Kubo
    • Organizer
      2022 JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Large-Scale Molecular Dynamics Simulations on Chemical and Mechanical Wear Processes of Solid Lubricants2022

    • Author(s)
      Momoji Kubo
    • Organizer
      10th International Conference on Multiscale Materials Modeling
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] トライボ協奏反応の分子動力学シミュレーション2022

    • Author(s)
      久保百司
    • Organizer
      第53回トライボロジーフォーラム研究会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピュータを活用した超大規模計算が実現する材料設計のパラダイムシフト2022

    • Author(s)
      久保百司
    • Organizer
      日本無機薬品協会第36回技術講演会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 自動車用材料の理論設計のためのスーパーコンピュータを活用した超大規模反応分子動力学シミュレーション2022

    • Author(s)
      久保百司
    • Organizer
      材料MBRコンソーシアム勉強会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Large-Scale Molecular Dynamics Simulations on Chemical-Reaction-Induced Wear Processes of Diamond-like Carbon Films2022

    • Author(s)
      Momoji Kubo
    • Organizer
      2nd International Conference on Materials Genome
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Superlarge-Scale Molecular Dynamics Simulations on Wear, Corrosion, and Cracking Mechanisms2021

    • Author(s)
      Momoji Kubo
    • Organizer
      24th International Annual Symposium on Computational Science and Engineering
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] スーパーコンピュータ"MASAMUNE-IMR"を活用した大規模計算科学シミュレーション2021

    • Author(s)
      久保 百司
    • Organizer
      第91回金属材料研究所夏期講習会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Supercomputer “MASAMUNE-IMR” Gives Paradigm Shifts on Atomistic Wear, Corrosion, and Cracking Simulations2021

    • Author(s)
      Momoji Kubo
    • Organizer
      The 5th Symposium for The Core Research Cluster for Materials Science and Spintronics, and the 4th Symposium on International Joint Graduate Program in Materials Science
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 超大規模計算によるパラダイムシフト2021

    • Author(s)
      久保 百司
    • Organizer
      BIOVIA User Conference
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピュータを活用した超大規模並列計算による材料設計のパラダイムシフト2021

    • Author(s)
      久保 百司
    • Organizer
      CURIEセミナー
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Remarks] 東北大学久保研究室(計算科学)

    • URL

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

    • Related Report
      2023 Annual Research Report
  • [Remarks] https://www.simulation.imr.tohoku.ac.jp/

    • Related Report
      2022 Annual Research Report

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Published: 2021-04-28   Modified: 2025-01-30  

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