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

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.

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