Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations

摘要: We performed atomistic simulations on a series of sulfonated polyphenylenes systematically varying the degree sulfonation and water content to determine their effect nanoscale structure, particularly for hydrophilic domains formed by ionic groups molecules. found that local structure around depended hydration levels, with sulfonate hydronium ions less strongly coupled at higher contents. In addition, we characterized morphology employing two complementary clustering algorithms. At low clusters were more elongated in shape poorly connected throughout system. As increased, became spherical, fully percolated domain was formed. These structural details have important implications ion transport.