- 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
(Right: Extracted Electron-Hole-Path Structure of Water)