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A Molecular Dynamics Study on Interface Affinity of Organic Molecular Film with A Novel Functionality

Research Project

Project/Area Number 16K06105
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Thermal engineering
Research InstitutionTohoku University

Principal Investigator

Kikugawa Gota  東北大学, 流体科学研究所, 准教授 (90435644)

Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords熱工学 / ナノスケール伝熱 / 自己組織化単分子膜 / 計算物理 / 分子熱流体 / 分子動力学 / 界面親和性 / 界面輸送特性 / 分子動力学法 / 浸漬仕事 / 輸送現象 / 界面熱抵抗 / 輸送特性 / 有機分子膜
Outline of Final Research Achievements

In this study, we aimed to quantitatively evaluate interface affinity between self-assembled monolayers (SAMs), which is an important example of soft material interfaces, and solvent. The underlying mechanism governing interface affinity was investigated from the microscopic viewpoint, which means that influence of the molecular scale structure of SAM and chemical characters of organic materials on interface affinity were clarified. Molecular dynamics (MD) simulations were performed to reproduce the wetting behavior of solvent droplet with various SAM terminals and solvents. The MD simulation results were compared with available experimental data, and the deviation was discussed with the theoretical model for wetting on SAMs.

Academic Significance and Societal Importance of the Research Achievements

分子シミュレーションを用いた有機分子膜と溶媒間に発現する界面親和性を定量評価する研究はこれまで報告例がなく,測定に関する新しい方法論の開発や本研究成果から得られる新たな知見は学術的にも産業分野にも幅広い波及効果が見込まれる.有機材料によるボトムアップ手法を用いた表面修飾,表面処理技術は,生産性やコスト的な面でもメリットが大きく,対象となる固体表面に対して自在に所望の機能性を付与できる界面修飾技術には,大きな産業需要が期待される.

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (9 results)

All 2019 2018 2017 2016

All Journal Article (3 results) (of which Peer Reviewed: 3 results,  Open Access: 1 results,  Acknowledgement Compliant: 1 results) Presentation (6 results) (of which Int'l Joint Research: 3 results)

  • [Journal Article] Interpretation of Young’s equation for a liquid droplet on a flat and smooth solid surface: Mechanical and thermodynamic routes with a simple Lennard-Jones liquid2019

    • Author(s)
      Yamaguchi Yasutaka、Kusudo Hiroki、Surblys Donatas、Omori Takeshi、Kikugawa Gota
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 4 Pages: 044701-044701

    • DOI

      10.1063/1.5053881

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Thermal energy transport over the solvent interface of self-assembled monolayers with different fluorination2017

    • Author(s)
      Gota Kikugawa, Mitsuru Nemoto, Taku Ohara
    • Journal Title

      Proceedings of the Asian Conference on Thermal Sciences 2017

      Volume: -

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Molecular mechanism for thermal boundary conductance over fluorinated SAM-solvent interfaces2016

    • Author(s)
      Mitsuru Nemoto, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara
    • Journal Title

      Proceedings of the 4th International Forum on Heat Transfer

      Volume: -

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Presentation] 有機分子修飾膜界面における固液親和性の分子動力学的研究2018

    • Author(s)
      菊川豪太, 菅原大樹, 小原拓
    • Organizer
      第55回日本伝熱シンポジウム
    • Related Report
      2018 Annual Research Report 2017 Research-status Report
  • [Presentation] Thermal energy transport over the solvent interface of self-assembled monolayers with different fluorination2017

    • Author(s)
      Gota Kikugawa, Mitsuru Nemoto, Taku Ohara
    • Organizer
      The Asian Conference on Thermal Sciences 2017
    • Place of Presentation
      Jeju (Korea)
    • Year and Date
      2017-03-26
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Thermal Boundary Conductance and Energy Transfer Modes over the Interfaces of Various Self-assembled Monolayers and Solvents: A Molecular Dynamics Study2017

    • Author(s)
      Gota Kikugawa, Mitsuru Nemoto, Taku Ohara
    • Organizer
      Ninth JSME-KSME Thermal and Fluids Engineering Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular mechanism for thermal boundary conductance over fluorinated SAM-solvent interfaces2016

    • Author(s)
      Mitsuru Nemoto, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara
    • Organizer
      The 4th International Forum on Heat Transfer
    • Place of Presentation
      仙台国際センター(宮城県仙台市)
    • Year and Date
      2016-11-02
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] フッ素系SAM-溶媒界面における熱輸送特性に対するフルオロカーボン長さの影響2016

    • Author(s)
      根本充, 菊川豪太, 別所毅, 山下征士, 小原拓
    • Organizer
      日本機械学会2016年度年次大会
    • Place of Presentation
      九州大学伊都キャンパス(福岡県福岡市)
    • Year and Date
      2016-09-11
    • Related Report
      2016 Research-status Report
  • [Presentation] フルオロカーボン系SAMと各種溶媒の界面熱輸送と界面親和性に関する分子論的研究2016

    • Author(s)
      菊川豪太, 根本充, 別所毅, 山下征士, 小原拓
    • Organizer
      第53回日本伝熱シンポジウム
    • Place of Presentation
      グランキューブ大阪(大阪府大阪市)
    • Year and Date
      2016-05-24
    • Related Report
      2016 Research-status Report

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Published: 2016-04-21   Modified: 2020-03-30  

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