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A study on thermal properties at single-atom scale

Research Project

Project/Area Number 21K14096
Research Category

Grant-in-Aid for Early-Career Scientists

Allocation TypeMulti-year Fund
Review Section Basic Section 19020:Thermal engineering-related
Research InstitutionOsaka University

Principal Investigator

Fujiwara Kunio  大阪大学, 大学院工学研究科, 助教 (60800852)

Project Period (FY) 2021-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2022: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2021: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Keywords熱物性 / 局所物理量 / 単原子スケール / 界面エネルギー輸送 / 非平衡分子動力学 / 界面熱輸送
Outline of Research at the Start

界面における1つの原子・分子に着目し,古典分子動力学法の範疇で,その原子・分子近傍の空間において3次元的な熱流束の構造,3次元的な温度分布,熱流束・温度の時間スケール特性,の相関性を探求することで,単原子スケールにおける熱伝導率を妥当な解釈・定義に基づき数値解析的に算出する方法論の創出を行う.また,種々の熱力学的条件下において,界面における単原子スケールの熱物性とマクロスケールの熱輸送特性の相関性を基礎的な計算系において解明する.

Outline of Final Research Achievements

A theoretical and numerical analysis technique for calculating the three-dimensional spatial distribution of the transport quantities at the single-atom scale has been constructed in this study. The model was the solid-liquid interfacial system with LJ potential, and a precise distribution of the stress and energy flux was shown in the solid-liquid interface.As a result, it was found that the heat flux and stress showed linearity. Also, as a result of constructing a new methodology that interprets heat flow based on physical quantities obtained by a single interaction, it was shown that the thermal conductivity depends significantly on the local heat flux information. Furthermore, it was shown that the information of the single-interection-based stress makes it possible to consider the thermophysical properties from a more detailed point of view.

Academic Significance and Societal Importance of the Research Achievements

本研究で初めて構築された,場の物理量に基づく輸送現象の解明手段は,幅広い現象に展開が可能であることから,非常に有用であると考えられる.特に原子スケールで輸送量の3次元空間分布が初めて示され輸送特性を理解できるようなった点は,学術的な価値が非常に高く,また社会において微小スケールの輸送現象の理解の助けとなることが期待できる.そして,単一の相互作用に基づく場の物理量の解釈は輸送現象をさらに詳細に理解する上で重要な知見であると考えられ,今後さらに研究を進めていく必要がある.

Report

(3 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • Research Products

    (20 results)

All 2023 2022 2021

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Presentation (18 results) (of which Int'l Joint Research: 8 results,  Invited: 1 results)

  • [Journal Article] Interfacial thermal resistance calculations for weak solid-liquid atom interactions using equilibrium molecular dynamics2023

    • Author(s)
      Xingyu Zhang, Kunio Fujiwara, Masahiko Shibahara
    • Journal Title

      Molecular Simulation

      Volume: - Issue: 9 Pages: 954-965

    • DOI

      10.1080/08927022.2023.2202763

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Thermal transport mechanism at a solid-liquid interface based on the heat flux detected at a subatomic spatial resolution2022

    • Author(s)
      Fujiwara Kunio、Shibahara Masahiko
    • Journal Title

      Physical Review E

      Volume: 105 Issue: 3 Pages: 034803-034803

    • DOI

      10.1103/physreve.105.034803

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Presentation] 流体分子がMOFの熱輸送特性に与える影響に関する分子動力学的研究2023

    • Author(s)
      伊藤成亮,藤原邦夫,芝原正彦
    • Organizer
      日本機械学会関西支部第98回定時総会講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 原子スケール表面構造が Si-H2O 界面熱輸送機構に与える影響に関する分子動力学的研究2023

    • Author(s)
      本川祐輝,藤原邦夫,芝原正彦
    • Organizer
      第60回日本伝熱シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] Lennard-Jones 系における単原子スケール固液界面熱輸送機構:温度の効果2023

    • Author(s)
      藤原邦夫,芝原正彦
    • Organizer
      第60回日本伝熱シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] マイクロ・ナノスケール熱流体現象を理解するための新しいストラテジーに関して2023

    • Author(s)
      藤原邦夫
    • Organizer
      日本伝熱学会関西支部第30期第1回講演討論会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Thermal transport property at a solid-liquid interface with atomic structures: step, cluster, vacancy, and adatom2023

    • Author(s)
      K. Fujiwara and M. Shibahara
    • Organizer
      8th Thermal and Fluids Engineering Conference(TFEC2023)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] H2O界面 における 表面構造が熱輸送機構に与える影響に関する分子動力学的研究2022

    • Author(s)
      本川祐輝,藤原邦夫,芝原正彦
    • Organizer
      日本機械学会熱工学コンファレンス
    • Related Report
      2022 Annual Research Report
  • [Presentation] Thermal resistance of solid-liquid interface: A comparison of EMD simulation with different conditions2022

    • Author(s)
      張 興宇,藤原邦夫,芝原正彦
    • Organizer
      第59回日本伝熱シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] 平衡分子動力学シミュレーションによる固液界面熱抵抗の予測2022

    • Author(s)
      張 興宇,藤原邦夫,芝原正彦
    • Organizer
      第36回数値流体力学シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] A spectral analysis of relationships between overall and local thermal transport across nanostructured solid-liquid interfaces2022

    • Author(s)
      K. Fujiwara and M. Shibahara
    • Organizer
      7th Thermal and Fluids Engineering Conference(TFEC2022)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Calculation of interfacial thermal resistance in equilibrium and non-equilibrium conditions by using molecular dynamics simulations2022

    • Author(s)
      Xingyu Zhang, K. Fujiwara and M. Shibahara
    • Organizer
      7th Thermal and Fluids Engineering Conference(TFEC2022)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 流体分子を含む格子構造材料系の熱輸送特性に関する分子動力学的研究2022

    • Author(s)
      伊藤成亮,藤原邦夫,芝原正彦
    • Organizer
      日本機械学会 関西学生会2021年度学生員卒業研究発表講演会
    • Related Report
      2021 Research-status Report
  • [Presentation] Spectral analysis on heat transfer between liquid and structured surface based on molecular dynamics2021

    • Author(s)
      K. Fujiwara, S. Nakata, M. Shibahara
    • Organizer
      International Symposium on Advances in Computational Heat Transfer
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Effect of atomic-scale structures on thermal transport across solid-liquid interface: A molecular dynamics study2021

    • Author(s)
      K. Fujiwara, K. Nishi, and M. Shibahara
    • Organizer
      The 8th Asian Symposium on Computational Heat Transfer and Fluid Flow
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interfacial Thermal Resistance Calculation by Molecular Dynamics Simulation under Equilibrium Condition2021

    • Author(s)
      Xingyu Zhang, K. Fujiwara, and M. Shibahara
    • Organizer
      The 8th Asian Symposium on Computational Heat Transfer and Fluid Flow
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] A molecular dynamics study on thermal transport property at solid-liquid interface based on heat flux structure at single-atom scale2021

    • Author(s)
      K. Fujiwara, M. Shibahara
    • Organizer
      Second Asian Conference on Thermal Sciences
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Spectral analysis on effects of solid surface structures on mechanism of local heat transport across silicon-water interface2021

    • Author(s)
      K. Nishi, K. Fujiwara, M. Shibahara
    • Organizer
      Second Asian Conference on Thermal Sciences
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Lennard-Jones 系における単原子スケール固液界面熱輸送機構2021

    • Author(s)
      藤原邦夫,芝原正彦
    • Organizer
      第58回日本伝熱シンポジウム
    • Related Report
      2021 Research-status Report
  • [Presentation] 分子動力学法に基づく単一相互作用輸送場の特性2021

    • Author(s)
      藤原邦夫,芝原正彦
    • Organizer
      日本流体力学会年会
    • Related Report
      2021 Research-status Report

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Published: 2021-04-28   Modified: 2024-01-30  

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