Multi-scale simulation approach for polymer electrolyte fuel cell cathode design

M. Koyama, D. Kim, B. Kim, T. Hattori, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    2 Citations (Scopus)


    Toward rational design of polymer electrolyte fuel cell (PEFC), understandings of both atomistic scale and systems characteristics are important. Multi-scale simulation can contribute to bridging microscopic and macroscopic understandings effectively. In this manuscript, we described a multi-scale simulation approach based on an original porous structure simulator and computational chemistry methods. Proton conductivity was estimated by molecular dynamics method and structures of porous catalyst layer were modeled by the porous structure simulator. Multi-scale simulations for macroscopic current-voltage characteristics of PEFC were performed considering both atomistic-scale properties and porous microstructure. Influences of atomistic properties and microstructure of porous catalyst layer on macroscopic currentvoltage characteristics were successfully studied. Effectiveness of the developed multi-scale simulation approach was confirmed from the simulation results.

    Original languageEnglish
    Title of host publicationECS Transactions - Proton Exchange Membrane Fuel Cells 8
    PublisherElectrochemical Society Inc.
    Number of pages10
    Edition2 PART 1
    ISBN (Print)9781566776486
    Publication statusPublished - 2009
    EventProton Exchange Membrane Fuel Cells 8, PEMFC - 214th ECS Meeting - Honolulu, HI, United States
    Duration: Oct 12 2008Oct 17 2008

    Publication series

    NameECS Transactions
    Number2 PART 1
    ISSN (Print)1938-5862
    ISSN (Electronic)1938-6737


    OtherProton Exchange Membrane Fuel Cells 8, PEMFC - 214th ECS Meeting
    Country/TerritoryUnited States
    CityHonolulu, HI

    All Science Journal Classification (ASJC) codes

    • General Engineering


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