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Analysis of quantum dynamics of proton in solid oxide electrolyte membrane based on stochastic method

Research Project

Project/Area Number 16K18032
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Thermal engineering
Research InstitutionUniversity of the Ryukyus

Principal Investigator

Nagashima Hiroki  琉球大学, 工学部, 助教 (00759144)

Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywordsプロトン伝導 / 量子効果 / 固体酸化物 / 固体電解質膜 / エネルギー障壁 / 熱工学 / 分子熱流体工学
Outline of Final Research Achievements

In this study, I analyzed quantum effects of the proton on its conduction in solid oxide electrolyte membrane based on the transition sate theory. Firstly, the conduction paths of the proton were determined by the Nudged Elastic Band method, and the quantum effect of the proton was reproduced by the path integral method. Then, the transition rate of proton was estimated by the height of the potential barrier along the conduction paths, and the diffusion coefficient of the proton was calculated by using the estimated transition rate. As a result, I found that the diffusion coefficient of the proton with the quantum effect is consistent with that of the classical case. I clarified that the quantum effect of the proton on each conduction path cancel each other out and because of the offsetting, the diffusion coefficient with quantum effect is consistent with that of classical case.

Academic Significance and Societal Importance of the Research Achievements

固体電解質膜のプロトン伝導に対する量子効果の影響は長年議論されてきたが、本研究によりプロトン伝導に対する量子効果の影響を定性的かつ定量的に明らかにした学術的意義は大きい。またプロトン伝導SOFC内のプロトン伝導に対する量子効果の影響は大きいことがわかったが、膜のマクロな物性のプロトンの拡散係数には量子効果の影響が現れないということが本研究により示されたため、従来の古典的な手法により膜の性能を評価すること可能ということが明らかとなった。これより、簡単かつ精度良く膜の性能ができ、より性能の良い電解質膜の開発につながることが期待できる。

Report

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

    (15 results)

All 2018 2017 2016

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (14 results) (of which Int'l Joint Research: 12 results,  Invited: 2 results)

  • [Journal Article] A molecular dynamics study of nuclear quantum effect on diffusivity of hydrogen molecule2017

    • Author(s)
      Nagashima H.、Tsuda S.、Tsuboi N.、Hayashi A. K.、Tokumasu T.
    • Journal Title

      The Journal of Chemical Physics

      Volume: 147 Issue: 2 Pages: 024501-024501

    • DOI

      10.1063/1.4991732

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Presentation] Quantum Effect on Proton diffusion in BaZrO3 Membrane2018

    • Author(s)
      Nagashima Hiroki、Tokumasu Takashi
    • Organizer
      AiMES2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum Effects of Hydrogen on Thermal Transport Properties of Liquid Hydrogen2018

    • Author(s)
      Hiroki Nagashima, Shin-ichi Tsuda, and Takashi, Tohoku
    • Organizer
      CALCON-ICCT 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Analysis of transport phenomena of oxygen ion in dual-phase electrolyte material2018

    • Author(s)
      Hiroki Nagashima, R. Falkenstein-Smith, Jeongmin Ahn, and Takashi Tokumasu
    • Organizer
      ICFD2018
    • Related Report
      2018 Annual Research Report
  • [Presentation] BaZrO3電解質膜内のプロトン拡散に 対する量子効果の影響2018

    • Author(s)
      永島浩樹
    • Organizer
      金属物性研究会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] An Evaluation of the potential barrier for hydrogen diffusion in metal with quantum effect using molecular simulation2017

    • Author(s)
      Shohei Ikawa, Hiroki Nagashima, Shin-ichi Tsuda, and Takashi Tokumasu
    • Organizer
      The 6th International Symposium on Micro and Nano Technology
    • Place of Presentation
      九州大学(福岡県福岡市)
    • Year and Date
      2017-03-19
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] An Analysis of Quantum Effect on the Proton Conduction in BaZrO3 Membrane2017

    • Author(s)
      Hiroki Nagashima and Takashi Tokumasu
    • Organizer
      232nd ECS meeting
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] A study of the quantum effect of the potential barrier for the hydrogen diffusion in metal using molecular simulation2016

    • Author(s)
      Shohei Ikawa, Hiroki Nagashima, Shin-ichi Tsuda, and Takashi Tokumasu
    • Organizer
      International Symposium on Micro-Nano Science and Technology 2016
    • Place of Presentation
      The University of Tokyo(東京都文京区)
    • Year and Date
      2016-12-16
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] A Quantum Effect of Proton on its Diffusion Path in Solid Oxide Membrane2016

    • Author(s)
      Hiroki Nagashima and Takashi Tokumasu
    • Organizer
      International Symposium on Micro-Nano Science and Technology 2016
    • Place of Presentation
      The University of Tokyo(東京都文京区)
    • Year and Date
      2016-12-16
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 密度汎関数理論による液体水素の量子性が気泡核生成に及ぼす影響の評価2016

    • Author(s)
      安井大貴、永島浩樹、徳増崇、渡邉聡、津田伸一
    • Organizer
      キャビテーションに関するシンポジウム(第18回)
    • Place of Presentation
      九州大学(福岡県福岡市)
    • Year and Date
      2016-12-08
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] An Investigation of the Potential barrier for Hydrogen Diffusion in Iron by Molecular Simulation with Quantum Effect2016

    • Author(s)
      Shohei Ikawa, Hiroki Nagashima, Shin-ichi Tsuda, and Takashi Tokumasu
    • Organizer
      the 4th International Forum on Heat Transfer
    • Place of Presentation
      Sendai International Center(宮城県仙台市)
    • Year and Date
      2016-11-02
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] A Calculation of Diffusion Coefficient in Confined Fluid2016

    • Author(s)
      Hiroki Nagashima and Masahiro Nishigami
    • Organizer
      13th International Conference on Flow Dynamics
    • Place of Presentation
      Sendai International Center(宮城県仙台市)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploring the Performance of Dual-Phase Oxygen Transport Membranes for Carbon Capture Purposes2016

    • Author(s)
      Ryan Falkenstein-Smith, Matthew Rushby, Hiroki Nagashima, Takashi Tokumasu, and Jeongmin Ahn
    • Organizer
      13th International Conference on Flow Dynamics
    • Place of Presentation
      Sendai International Center(宮城県仙台市)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Analysis of Transport Phenomena of Oxygen Ion in Membrane of Solid Oxide Fuel Cell2016

    • Author(s)
      Hiroki Nagashima, Ryan Falkenstein-Smith,Takashi Tokumasu, and Jeongmin Ahn
    • Organizer
      IFS Collaborative Research Forum
    • Place of Presentation
      Sendai International Center(宮城県仙台市)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] An analysis of the quantum effect of hydrogen on potential barrier for hydrogen diffusion in iron by molecular simulation2016

    • Author(s)
      Shohei Ikawa, Hiroki Nagashima, Shin-ichi Tsuda, and Takashi Tokumasu
    • Organizer
      15th International Symposium on Hydrogen-Metal Systems
    • Place of Presentation
      Interlaken, Switzerlan
    • Year and Date
      2016-08-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research

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

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