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 contributionpeer-review

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: 2008 Oct 122008 Oct 17

Publication series

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


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


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