Atomistic Simulations of Hydrated Sulfonated Polybenzophenone Block Copolymer Membranes

We present a classical molecular dynamics simulations study on the nanostructures of the sulfonated polybenzophenone (SPK) block copolymer membranes at 300 K and 353 K. The results of the radial distribution function (RDF) show that the interactions of the sulfonate groups of the membrane with the hydronium ions are more significant than those of water due to the strong electrostatic attraction over the hydrogen bonding. However, the effect of temperatures on the RDF profile seems insignificant. Furthermore, the spatial distribution function (SDF) portrays that the sulfonate groups of the hydrophilic components are preferential binding sites for hydronium ions against the hydrophobic counterpart of the SPK membrane. The mobility of the H₃ O⁺ ions at 300 K and 353 K is two (or three) times lower than that of Nafion/Aciplex. However, the diffusion coefficients for water molecules closely agree with Nafion/Aciplex. This study suggests that water clusters are more localized around the sulfonate groups in the SPK membranes. Thus, the molecular modeling study of SPK block copolymer membranes is warranted to design better-performing membrane electrolytes.