One of the key components inside fuel cell is the catalyst layer which has the most complex composition and transport phenomena. Physical parameters which often used in the simulation works regarding catalyst layer are mostly based on the empirical relations or derivation from experimental results. Transport parameters for species inside Nafion phase are critical for the catalyst layer modeling. This paper uses a nano-scale approach — classic molecular dynamic (CMD) simulation to evaluate the transport parameters inside Nafion phase of the catalyst layer. Two important transport parameters, oxygen diffusivity and water diffusivity, are evaluated at different conditions. The dependency of these two transport parameters on the various operation conditions such as different water content and temperature etc are also investigated. Simulation works at different scale (ex: CFD etc) can be easily improved by incorporating correlations obtained by the present work based on the CMD.

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