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Development of Multi-scale Simulation Methods for Polymer Electrolyte Membrane Fuel Cell

Article of Honda R&D Technical Review Vol.24 No.1

Summary

It is expected that polymer electrolyte membrane fuel cells (PEMFC) will be increasingly used as the power plants of automobiles in the future due to their high thermodynamic efficiency utilizing electrochemical reaction. PEMFC have a detailed internal structure including electrode catalysts, and various phenomena interact in a complex manner across a wide range of scales within this structure. Particularly important phenomena are thought to be (1) the interaction between the elementary reactions and the adsorbates on the electrode catalysts, (2) proton hopping within the polymer electrolyte, and (3) condensation of water droplets within the micro-porous electrolyte. However, these phenomena are rooted in nano-scale mechanisms, so they have not been investigated in sufficient detail in past studies. This paper focused on these issues from a computational science perspective, created appropriate models of the PEMFC internal environment, and applied the dynamic Monte Carlo method to phenomenon (1), a quantum molecular dynamics method based on tight binding approximation to phenomenon (2), and a molecular dynamics with constant chemical potential method to phenomenon (3). The results confirmed that each computational approach effectively simulates the respective issue. In addition, the various effects were calculated in a coupled manner as a multi-scale model to enable these nano-scale phenomena to be reflected when calculating the PEMFC unit cell performance. The results showed that the above phenomena interact and influence the unit cell current-voltage characteristics.

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Author (organization or company)

Tetsuya KOIDO(Fundamental Technology Research Center)、Katsunori MAKINO(Fundamental Technology Research Center)、Yuki ITO(Fundamental Technology Research Center)、Nobuhiro KUSUMI(Fundamental Technology Research Center)、Mahito CHIBA(Fundamental Technology Research Center)

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