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Development of highly proton conductive membranes by controlling microstructures using quantum and molecular analysis

Research Project

Project/Area Number 17K14600
Research Category

Grant-in-Aid for Young Scientists (B)

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

Principal Investigator

Mabuchi Takuya  東北大学, 学際科学フロンティア研究所, 助教 (10795610)

Project Period (FY) 2017-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2018: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2017: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords燃料電池 / プロトン輸送 / 高分子 / 自己組織化 / 高分子電解質膜 / 高分子構造・物性 / 流体工学 / 数理工学 / 水素
Outline of Final Research Achievements

Using the simulator based on the coarse-grained MD method that enables to evaluate proton transport in high-order microstructures, the simulations with a variety of molecular structure parameters (e.g., molecular weight, block ratio, length, etc.) have been carried out, and the conditions that can stabilize the specific water structure such as cylinder and lamellar have been clarified. In particular, the combination of different kinds of backbone and sidechain polymer affects the water cluster structure, which results in changes in proton transport.

Academic Significance and Societal Importance of the Research Achievements

本研究で構築する粗視化MDシミュレータにより,高解像度の時空間スケールを有した大規模なマルチスケール解析が可能となる.本計算で得られた数百nmの高次ナノ構造特性を実験値と直接比較することで,計算結果の妥当性検証だけでなく,計算結果の可視化による実験結果の物理的解釈も容易にする.このように,ナノスケールからメゾスケールまでの各時空間スケールで起こる化学反応,物質輸送,高次ナノ構造というマルチフィッジクス現象の本質をモデル化して上位シミュレーション手法に組み込むことで数理的に物質輸送を精度よく再現・予測する解析技術は国内外でも見当たらず,非常に重要かつ意義のある研究である.

Report

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

    (10 results)

All 2019 2018 2017

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Open Access: 1 results) Presentation (5 results) (of which Int'l Joint Research: 4 results)

  • [Journal Article] Molecular Dynamics Study of Oxygen Scattering Behavior on Perfluorosulfonic Acid Ionomer Thin Films2019

    • Author(s)
      Nakauchi Masataka、Mabuchi Takuya、Yoshimoto Yuta、Hori Takuma、Kinefuchi Ikuya、Takeuchi Hideki、Tokumasu Takashi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 12 Pages: 7125-7133

    • DOI

      10.1021/acs.jpcc.8b11475

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics study of oxygen transport resistance through ionomer thin film on Pt surface2019

    • Author(s)
      Yuya Kurihara, Takuya Mabuchi, and Takashi Tokumasu
    • Journal Title

      Journal of Power Sources

      Volume: 414 Pages: 263-271

    • DOI

      10.1016/j.jpowsour.2019.01.011

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Relationship between Proton Transport and Morphology of Perfluorosulfonic Acid Membranes: A Reactive Molecular Dynamics Approach2018

    • Author(s)
      Mabuchi Takuya、Tokumasu Takashi
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Issue: 22 Pages: 5922-5932

    • DOI

      10.1021/acs.jpcb.8b02318

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dependence of electroosmosis on polymer structure in proton exchange membranes2017

    • Author(s)
      MABUCHI Takuya、TOKUMASU Takashi
    • Journal Title

      Mechanical Engineering Journal

      Volume: 4 Issue: 5 Pages: 17-00054-17-00054

    • DOI

      10.1299/mej.17-00054

    • NAID

      130006943510

    • ISSN
      2187-9745
    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecular Analysis of Structural Effect of Ionomer on Oxygen Permeation Properties in PEFC2017

    • Author(s)
      Kurihara Yuya、Mabuchi Takuya、Tokumasu Takashi
    • Journal Title

      Journal of The Electrochemical Society

      Volume: 164 Issue: 6 Pages: F628-F637

    • DOI

      10.1149/2.1301706jes

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Ionomer and Carbon Aggregate Structure in Catalyst Ink Using Coarse-Grained Molecular Dynamics Simulations2018

    • Author(s)
      T. Mabuchi
    • Organizer
      Americas International Meeting on Electrochemistry and Solid State Science
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ionomer Aggregate Structure in Water/Alcohol Solutions Using Coarse-Grained Molecular Dynamics2018

    • Author(s)
      T. Mabuchi
    • Organizer
      69th Annual Meeting of the ISE
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Study of Ionomer Dispersions in Water/Alcohol Mixtures2017

    • Author(s)
      T. Mabuchi and T. Tokumasu
    • Organizer
      The Ninth JSME-KSME Thermal and Fluids Engineering Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Analysis of Oxygen Permeation Properties in Ionomer on Pt Surface in PEMFC2017

    • Author(s)
      Y. Kurihara, T. Mabuchi, and T. Tokumasu
    • Organizer
      6th European PEFC & Electrolyser Forum
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 水・NPA混合溶液中におけるアイオノマー分散構造に関する分子論的解析2017

    • Author(s)
      馬渕拓哉,徳増崇
    • Organizer
      日本機械学会2017年度年次大会
    • Related Report
      2017 Research-status Report

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

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