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Development of Large-scale Molecular Dynamics Simulation Method for Clarifying the Molecular Flow in Nano-pore Coupled with Surface Chemical Reaction

Research Project

Project/Area Number 21686018
Research Category

Grant-in-Aid for Young Scientists (A)

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

Principal Investigator

KOYAMA Michihisa  九州大学, 稲盛フロンティア研究センター, 教授 (60372306)

Co-Investigator(Renkei-kenkyūsha) ISHIMOTO Takayoshi  九州大学, 稲盛フロンティア研究センター, 特任助教 (50543435)
OGURA Teppei  九州大学, 水素エネルギー国際研究センター, 准教授 (90552000)
Project Period (FY) 2009 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥26,130,000 (Direct Cost: ¥20,100,000、Indirect Cost: ¥6,030,000)
Fiscal Year 2012: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2011: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2010: ¥13,520,000 (Direct Cost: ¥10,400,000、Indirect Cost: ¥3,120,000)
Fiscal Year 2009: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Keywords分子動力学 / 多孔質 / 細孔内輸送 / 表面反応 / 連成現象 / 反応流動 / 計算化学 / 固体酸化物形燃料電池 / 固体酸化物燃料電池
Research Abstract

Understanding the coupled phenomena of molecular flow and surface chemical reaction in functional porous materials are important. The purpose of this project is to develop a method to deal with such coupled phenomena and clarify the fundamental aspects of the phenomena. By using the method, it was clarified that the coupling with thermal energy transfer between cold molecules, of which kinetic energy is smaller than the reaction threshold, and the surface of porous materials is important to understand the molecular flow with reaction in porous materials.

Report

(5 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • 2009 Annual Research Report
  • Research Products

    (25 results)

All 2013 2012 2011 2010 2009 Other

All Journal Article (1 results) (of which Peer Reviewed: 1 results) Presentation (23 results) (of which Invited: 2 results) Remarks (1 results)

  • [Journal Article] Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell2011

    • Author(s)
      K. Nakao, T. Ogura, T. Ishimoto, M. Koyama
    • Journal Title

      ECS Transactions

      Volume: Vol. 35, No.1 Issue: 1 Pages: 1661-1667

    • DOI

      10.1149/1.3570153

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] Application of Computational Chemistry to Practical Issues in Solid Oxide Fuel Cells2013

    • Author(s)
      Michihisa Koyama
    • Organizer
      International symposium on Simulations and Measurements for electrochemistry in Solid oxide fuel cells 2013
    • Place of Presentation
      Tokyo
    • Related Report
      2012 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるシンクリング実時間特性予測2012

    • Author(s)
      中尾和英、石元孝佳、古山通久
    • Organizer
      電気化学会第79回大会
    • Place of Presentation
      浜松
    • Year and Date
      2012-03-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] 次世代燃料電池における現象解明と理論材料設計2012

    • Author(s)
      古山通久
    • Organizer
      第4回マイクロ・ナノ工学シンポジウム
    • Place of Presentation
      北九州
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 次世代エネルギー技術への計算化学の応用2012

    • Author(s)
      古山通久
    • Organizer
      2012 アクセルリス・ジャパン・ユーザー・グループ・ミーティング
    • Place of Presentation
      東京
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] ニッケルシンクリングの実時間特性予測に向けた分子動力学的研究2011

    • Author(s)
      中尾和英、石元孝佳、一古山通久
    • Organizer
      第20回SOFC研究発表会
    • Place of Presentation
      東京
    • Year and Date
      2011-12-13
    • Related Report
      2011 Annual Research Report
  • [Presentation] Computational Chemistry for Designing Functional Materials in Future Energy Technologies2011

    • Author(s)
      M.Koyama
    • Organizer
      IUPAC NMS-VII & FCFP-XXI
    • Place of Presentation
      Shanghai, China(招待講演)
    • Year and Date
      2011-10-19
    • Related Report
      2011 Annual Research Report
  • [Presentation] 固体酸化物燃料電池燃料極高耐久化に関する理論研究2011

    • Author(s)
      中尾和英、鍵山圭佑、劉世学、小倉鉄平、石元孝佳、古山通久
    • Organizer
      化学工学会第43回秋季大会
    • Place of Presentation
      名古屋
    • Year and Date
      2011-09-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] Molecular Dynamics Study for the Sintering of Ni Anode in Solid Oxide Fuel Cell2011

    • Author(s)
      K.Nakao, T.Ogura, T.Ishimoto, M.Koyama
    • Organizer
      62nd Annual Meeting of the International Society of Electrochemistry
    • Place of Presentation
      新潟
    • Year and Date
      2011-09-13
    • Related Report
      2011 Annual Research Report
  • [Presentation] 固体酸化物燃料電池燃料極劣化現象の計算化学解析2011

    • Author(s)
      古山通久、中尾和英、小倉鉄平、石元孝佳
    • Organizer
      日本コンピュータ化学会2011年春季年会プログラム
    • Place of Presentation
      東京
    • Year and Date
      2011-06-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell2011

    • Author(s)
      K.Nakao, T.Ogura, T.Ishimoto, M.Koyama
    • Organizer
      219th ECS Meeting
    • Place of Presentation
      Montreal
    • Year and Date
      2011-05-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] 燃料電池高性能化・長寿命のための計算化学アプローチ2010

    • Author(s)
      古山通久
    • Organizer
      第106回触媒討論会
    • Place of Presentation
      山梨
    • Year and Date
      2010-09-18
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分子論に根差した階層型連成現象シミュレーション2010

    • Author(s)
      古山通久
    • Organizer
      化学工学会 第42回秋季大会
    • Place of Presentation
      京都
    • Year and Date
      2010-09-06
    • Related Report
      2012 Final Research Report
  • [Presentation] 分子論に根差した階層型連成現象シミュレーション2010

    • Author(s)
      古山通久
    • Organizer
      化学工学会第42回秋季大会
    • Place of Presentation
      京都
    • Year and Date
      2010-09-06
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Chemistry for Designing Durable Fuel Cell Materials2010

    • Author(s)
      M. Koyama
    • Organizer
      International Union of Materials Research Societies-International Conference on Electronic Materials
    • Place of Presentation
      Goyang, Gyeonggi-do, Korea
    • Year and Date
      2010-08-24
    • Related Report
      2012 Final Research Report
  • [Presentation] Computational Chemistry for Designing Durable Fuel Cell Materials2010

    • Author(s)
      M.Koyama
    • Organizer
      IUMRS-ICEM2010
    • Place of Presentation
      Goyang, Gyeonggi-do, Korea
    • Year and Date
      2010-08-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] GPU による分子動力学法の高速化と応用2010

    • Author(s)
      本山雅孝、小倉鉄平、石元孝佳、古山通久
    • Organizer
      日本コンピュータ化学会 2010 春季年会
    • Place of Presentation
      東京
    • Year and Date
      2010-05-21
    • Related Report
      2012 Final Research Report
  • [Presentation] GPUによる分子動力学法の高速化と応用2010

    • Author(s)
      本山, 小倉, 石元, 古山
    • Organizer
      日本コンピュータ化学会2010春季年会
    • Place of Presentation
      東京
    • Year and Date
      2010-05-21
    • Related Report
      2010 Annual Research Report
  • [Presentation] How can we understand phenomena in primary particles of carbon black?2009

    • Author(s)
      M. Koyama
    • Organizer
      The 4th LANL-AIST/NEDO Workshop
    • Place of Presentation
      Palm Springs, USA
    • Year and Date
      2009-11-19
    • Related Report
      2012 Final Research Report
  • [Presentation] How can we understand phenomena in primary particles of carbon black? (Invited)2009

    • Author(s)
      M.Koyama
    • Organizer
      The 4th LANL-AIST/NEDO Workshop
    • Place of Presentation
      Palm Springs, USA
    • Year and Date
      2009-11-19
    • Related Report
      2009 Annual Research Report
  • [Presentation] 燃料電池多孔質場における複雑現象シミュレーション2009

    • Author(s)
      古山通久
    • Organizer
      日本機械学会2009 年度年次大会
    • Place of Presentation
      盛岡
    • Year and Date
      2009-09-14
    • Related Report
      2012 Final Research Report
  • [Presentation] 燃料電池多孔質場における複雑現象シミュレーション(依頼講演)2009

    • Author(s)
      古山通久
    • Organizer
      日本機械学会2009年度年次大会
    • Place of Presentation
      盛岡
    • Year and Date
      2009-09-14
    • Related Report
      2009 Annual Research Report
  • [Presentation] 最適化」および「分子科学」の観点から見た多孔体に関する一考察2009

    • Author(s)
      古山通久
    • Organizer
      第2回多孔質材料物質輸送研究会
    • Place of Presentation
      福岡
    • Year and Date
      2009-08-11
    • Related Report
      2012 Final Research Report
  • [Presentation] 「最適化」および「分子科学」の観点から見た多孔体に関する一考察(依頼講演)2009

    • Author(s)
      古山通久
    • Organizer
      第2回多孔質材料物質輸送研究会
    • Place of Presentation
      福岡
    • Year and Date
      2009-08-11
    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://inamori-frontier.kyushu-u.ac.jp/energy/index-j.html

    • Related Report
      2012 Final Research Report

URL: 

Published: 2009-04-01   Modified: 2019-07-29  

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