分子動力学法を用いた溶液中におけるアイオノマー分散構造特性の解析

抄録

Ionomer structural properties in a mixture of 1-propanol (NPA) and water have been investigated using coarse-grained molecular dynamics simulations. To perform simulations of larger systems and longer time spans, the reduced spatial resolution of the bead representation was used as a coarse-grained model for the enhancement of the computational efficiency compared to all atomistic simulations. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of Nafion ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions. The ionomer aggregation size was found to tend to be larger and thus more dispersive at higher NPA contents, although the ionomers aggregated into one cluster at all NPA contents.