Mesoscale Simulation Based on the Dynamic Mean-Field Density Functional Method on Block-Copolymeric Ionomers for Polymer Electrolyte Membranes.

Block copolymers generally have peculiar morphological characteristics, such as strong phase separation. They have been actively applied to polymer electrolyte membranes for proton exchange membrane fuel cells (PEMFCs) to obtain well-defined hydrophilic regions and water channels as a proton pathway. Although molecular simulation tools are advantageous to investigate the mechanism of water channel formation based on the chemical structure and property relationships, classical molecular dynamics simulation has limitations regarding the model size and time scale, and these issues need to be addressed.