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Molecular dynamics simulation of oxygen transport characteristics in the electrolyte membrane of PEMFC

Mahiro Kato (Department of Mechanical and Control Engineering, Tokyo Institute of Technology, Japan)
Asegun Henry (The George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia, USA)
Samuel Graham (The George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia, USA)
Duc Hong Doan (Advanced Materials and Structures Laboratory, University of Engineering and Technology, Vietnam National University at Hanoi, Hanoi, Vietnam)
Kazuyoshi Fushinobu (Department of Mechanical Engineering, Tokyo Institute of Technology, Tokyo, Japan)

International Journal of Numerical Methods for Heat & Fluid Flow

ISSN: 0961-5539

Article publication date: 5 February 2018

369

Abstract

Purpose

This paper aims to investigate the oxygen transport characteristics in the electrolyte membrane of proton exchange membrane fuel cell (PEMFC), in particular, the water content dependence and the microscopic view of the molecular transport.

Design/methodology/approach

Molecular dynamics simulation is used to examine the oxygen transport characteristics in the electrolyte membrane of PEMFC that we have experimentally observed in our previous study.

Findings

Molecular dynamics simulation well predicts the diffusion coefficient of oxygen in the membrane. It was found that the oxygen molecules have preference in their transport passage that governs the property.

Originality/value

First attempt is to theoretically examine the experimentally observed water uptake dependence of the oxygen diffusion coefficient in membrane and to explain the mechanism.

Keywords

Acknowledgements

Part of this work has been supported by Iwatani Foundation. M.K. and K.F. appreciate the fruitful discussions and comments from Prof. Tokumasu of Tohoku University.

Citation

Kato, M., Henry, A., Graham, S., Doan, D.H. and Fushinobu, K. (2018), "Molecular dynamics simulation of oxygen transport characteristics in the electrolyte membrane of PEMFC", International Journal of Numerical Methods for Heat & Fluid Flow, Vol. 28 No. 2, pp. 289-296. https://doi.org/10.1108/HFF-10-2016-0430

Publisher

:

Emerald Publishing Limited

Copyright © 2018, Emerald Publishing Limited

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