Full Atomistic MD
DPD / Mean Field
Multiscale Analysis
Small molecule penetration / diffusion / adsorption
Interface / Phase Separation / Particle Dispersion
Materials Science

Analysis of Polyelectrolyte Membrane for Fuel Cell

Solid polymer fuel cells are expected to be the fuel source for next-generation automobiles, primarily for its positive effects on the environment and energy-conversion efficiency. The electrolyte film affects the electromotive force property. This micro structure is known for its large influence on protonic conductivity. By using this micro structure to understand the dynamics of the ion transport process and the effects of the interactions between polymer and water, we can gain knowledge on how to develop high-performance elements.

Figure 1 shows the results of using dissipative particle dynamics (DPD) to analyze the micro phase separation structure formed from the interaction between a fuel cell polymer electrolyte membrane and water. The shape and size of the structure was evaluated by reproducing the complex electron-hole-path structure of water, which has a large effect on protonic conductivity. This also makes it possible to perform diffusion analysis on the water molecules and protons within the electrolyte (water cluster).

Figure 1. Water Cluster Structure Within Polymer Electrolyte Membrane Figure 1. Water Cluster Structure Within Polymer Electrolyte Membrane
(Right: Extracted Electron-Hole-Path Structure of Water)

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