抄録
Polymer electrolyte fuel cell (PEFC) is the candidate of new power source for automobiles because of their high power density and efficiency. We present the molecular simulation study of the electrolyte that governs the PEFC performance through its physical properties. As some experimental results, the diffusion coefficients of water molecules and sodium ions are one order smaller than those in solution and calculated IR spectra from the velocity correlation function of hydrogen atoms has higher frequency peak than that of liquid. The polar particles such as water molecules form the hydrophilic region, which is the transport path of water molecules and ions. The most probable hydrogen bond number per water molecule is 2-3,which means water molecules form water wire in the electrolyte. These results mean that the tortuosity of hydrophilic region due to the hydrophobic main chain region is one of the major constraining factors of the transport.
