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Theoretical design of polymer electrolyte membrane which has high proton conductivity by quantum-classical molecular dynamics study

Research Project

Project/Area Number 21760117
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Fluid engineering
Research InstitutionTohoku University

Principal Investigator

TOKUMASU Takashi  東北大学, 流体科学研究所, 准教授 (10312662)

Project Period (FY) 2009 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2009: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords高分子膜 / 輸送現象 / 燃料電池 / 分子動力学 / 分子流体工学 / マルチスケール解析 / ナノスケール流れ / 拡散現象 / 化学反応 / 密度汎関数法 / 密度反感数法
Research Abstract

On the basis of proton hopping mechanism, we have developed a simulator which enables to analyze proton (H^+) hopping in polymer electrolyte membrane by quantum-classical molecular dynamics study. With this simulator, we have conducted the study to comprehend the nanoscopic proton transfer mechanism in polymer electrolyte membrane. As a result, we succeeded in creating a model of proton hopping that accurately represents energy barrier calculated by quantum chemical calculation. And also we succeeded in structuring proton transfer simulator with the model embedded in it. By computing diffusion coefficient using the simulator varying water content, it was found that diffusion coefficient increases with increased water content and that the diffusion coefficient of water is faster than the diffusion coefficient of proton.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (25 results)

All 2011 2010 2009 Other

All Journal Article (9 results) (of which Peer Reviewed: 7 results) Presentation (15 results) Remarks (1 results)

  • [Journal Article] A DFT Study of Bond Dissociatino Trends of Perfluoro-sulfonic Acid Membrane2011

    • Author(s)
      T. Tokumasu, I. Ogawa, M. Koyama, T. Ishimoto, A. Miyamoto
    • Journal Title

      Journal of Electrochemical Society

      Volume: 158巻

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of Proton and Water Transfer in PFSA Membrane by Molecular Dynamics Simulation2011

    • Author(s)
      T. Mabuchi, T. Tokumasu
    • Journal Title

      ECS Transactions

      Volume: 41巻 Pages: 2115-2123

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] A DFT Study of Bond Dissociatino Trends of Perfluorosulfonic Acid Membrane2011

    • Author(s)
      T.Tokumasu, I.Ogawa, M.Koyama, T.Ishimoto, A.Miyamoto
    • Journal Title

      Journal of Electrochemical Society

      Volume: 158

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of Proton and Water Transfer in PFSA Membrane by Molecular Dynamics Simulation2011

    • Author(s)
      T.Mabuchi, T.Tokumasu
    • Journal Title

      ECS Transactions

      Volume: 41 Pages: 2115-2123

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Proton Transfer Including Grotthus Mechanism in Polymer Electrolyte Membrane2010

    • Author(s)
      T. Yoshida, T. Tokumasu
    • Journal Title

      ECS Transactions

      Volume: 33巻 Pages: 1055-1065

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Proton Transfer Including Grotthus Mechanism in Polymer Electrolyte Membrane2010

    • Author(s)
      T.Yoshida, T.Tokumasu
    • Journal Title

      ECS Transactions

      Volume: 33 Pages: 1055-1065

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study of Proton Transfer Including Grotthus Mechanism in Polymer Electrolyte Membrane2010

    • Author(s)
      Taiki Yoshida, Takashi Tokumasu
    • Journal Title

      Proceedings of 218th ECS Meethigs

      Volume: 33 Pages: 1055-1065

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 高分子電解質膜内におけるプロトン輸送特性の解析2010

    • Author(s)
      吉田大樹, 徳増崇
    • Journal Title

      第47回日本伝熱シンポジウム講演論文集

      Pages: 589-590

    • Related Report
      2009 Annual Research Report
  • [Journal Article] 分子動力学法を用いた高分子電解質膜内のプロトン輸送特性の解析2010

    • Author(s)
      吉田大樹, 徳増崇
    • Journal Title

      日本機械学会 2010年度年次大会講演論文集

      Volume: 8 Pages: 83-84

    • Related Report
      2009 Annual Research Report
  • [Presentation] The Modeling of Nanoscale Flow Phenomena in Polymer Electrolyte Fuel Cell by Molecular Dynamics Method2011

    • Author(s)
      T. Tokumasu
    • Organizer
      Nano-S&T 2011
    • Place of Presentation
      大連(中国)
    • Year and Date
      2011-10-25
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 固体高分子形燃料電池内部の高分子膜内におけるプロトン・水分子輸送特性に関する分子動力学的解析2011

    • Author(s)
      馬渕拓哉、徳増崇
    • Organizer
      日本機械学会2011年度年次大会
    • Place of Presentation
      東京(日本)
    • Year and Date
      2011-09-13
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 高分子電解質膜内部のプロトン拡散現象に関する研究2011

    • Author(s)
      徳増崇, 吉田大樹
    • Organizer
      第48回日本伝熱シンポジウム
    • Place of Presentation
      岡山(日本)
    • Year and Date
      2011-06-02
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 高分子電解質膜内部のプロトン・水分子輸送に関する分子動力学的解析2011

    • Author(s)
      馬渕拓哉、徳増崇
    • Organizer
      第18回燃料電池シンポジウム
    • Place of Presentation
      東京(日本)
    • Year and Date
      2011-05-19
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] Molecular Dynamics Study of the Property of Proton Transfer in Perfluorosulfonic Acid Membrane2010

    • Author(s)
      T. Tokumasu
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      ハワイ(アメリカ)
    • Year and Date
      2010-12-19
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] Molecular Dynamics Study of Proton Transfer including Grotthus Mechanism in Polymer Electrolyte Membrane2010

    • Author(s)
      T. Yoshida, T. Tokumasu
    • Organizer
      218th ECS Meeting
    • Place of Presentation
      ラスベガス(アメリカ)
    • Year and Date
      2010-10-16
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 分子動力学法を用いた高分子電解質膜内のプロトン輸送特性の解析2010

    • Author(s)
      吉田大樹, 徳増崇
    • Organizer
      日本機械学会2010年度年次大会
    • Place of Presentation
      名古屋(日本)
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report 2010 Final Research Report
  • [Presentation] 高分子電解質膜のプロトンホッピングを伴うプロトン伝導性に関する研究2010

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      日本流体力学会年会2010
    • Place of Presentation
      札幌(日本)
    • Year and Date
      2010-09-09
    • Related Report
      2009 Annual Research Report
  • [Presentation] Proton Transfer Including Grotthus Mechanism in Polyelectrolyte Membrane by Molecular Dynamics Simulation2010

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      13th International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      松島(日本)
    • Year and Date
      2010-06-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] Molecular Dynamics Study of Proton Transport in Polymer Electrolyte Membrane2010

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      Joint International Symposium on 3rd Micro & Nano Technology and Micro/Nanoscale Energy Conversion & Transport-2010
    • Place of Presentation
      ソウル(韓国)
    • Year and Date
      2010-03-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] 高分子電解質膜におけるプロトン輸送現象の分子論的解析2010

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      平成21年度研究所連携プロジェクト成果報告会
    • Place of Presentation
      仙台(日本)
    • Year and Date
      2010-02-08
    • Related Report
      2009 Annual Research Report
  • [Presentation] Proton Transfer in Polyelectrolyte Membrane by Molecular Dynamics Simulation2009

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      ASME 2009 Micro/Nanoscale Heat and Mass Transfer (MNHMT) International Conference
    • Place of Presentation
      上海(中国)
    • Year and Date
      2009-12-20
    • Related Report
      2009 Annual Research Report
  • [Presentation] 高分子電解質膜のプロトン輸送特性2009

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      第30回熱物性シンポジウム
    • Place of Presentation
      米沢(日本国)
    • Year and Date
      2009-10-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] 高分子電解質膜内部のプロトン輸送に関する分子動力学的研究2009

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      日本機械学会2009年度年次大会
    • Place of Presentation
      盛岡(日本)
    • Year and Date
      2009-09-14
    • Related Report
      2009 Annual Research Report
  • [Presentation] 高分子電解質膜内部のプロトン輸送に関する分子動力学的研究2009

    • Author(s)
      Takashi Tokumasu, Taiki Yoshida
    • Organizer
      第16回燃料電池シンポジウム
    • Place of Presentation
      東京(日本)
    • Year and Date
      2009-05-12
    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://www.ifs.tohoku.ac.jp/nanoint/

    • Related Report
      2010 Final Research Report

URL: 

Published: 2009-04-01   Modified: 2016-04-21  

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