磺化聚苯醚膜质子扩散的分子动力学模拟研究

o explore the possibility of sulfonated polyphenylene oxide(SPPO) membrane for proton exchangemembrane fuel cells(PEMFC), molecular dynamics(MD) simulation technique was employed to investigate themolecular diffusion characteristics of water and hydrogen ion in SPPO membrane of different water content.Through analysis the structure of the fully equilibrated amorphous polymeric cell, we find that the density decreasedwith the increase of water contents. According to the radial distribution function (RDF) of cell, it was found that thewater and hydrogen ion molecules tend to gathered in the sulfonate group of SPPO chains which made the sulfonategroup take the conductive roles. Through the dynamic property analysis, we calculate the diffusion coefficient ofwater and hydrogen ion in the SPPO membrane, and the conductivity of SPPO membrane. With the increase of watercontent, the diffusion coefficient of water and hydrogen ion and the conductivity also increases. The results coincidewell with the experiments.