Synthesis and self-assembly behavior of polyhedral oligomeric silsesquioxane-based triblock copolymers in selective solvents by dissipative particle dynamics simulation

A polyhedral oligomeric silsesquioxane (POSS)-based hybrid triblock copolymer - methyl methacrylate-b-perfluoroalkylethyl methacrylate-b-methacrylisobutyl polyhedral oligomeric silsesquioxane (PMMA-b-PFMA-b-PMAPOSS) was synthesized via an atom transfer radical polymerization (ATRP) method. The self-assembly behavior of triblock copolymers in selective solvents of tetrahydrofuran (THF) and trichlorotrifluoroethane (F113) was studied using dissipative particle dynamics (DPD) simulation. The effects of the block sequence and volume ratio of F113/THF were discussed. The aggregate morphology and size were also characterized by transmission electron microscopy (TEM) and dynamic light scattering (DLS). The simulation results showed that the spherical micelle with core-shell-corona or core-mixed shell structure could be formed and the micelle size increased with the F113 content, which was in qualitative agreement with the experimental results. The DPD simulation revealed the dynamic process of the formation of aggregates at the mesoscopic scale, which can be considered as an adjunct to experiments and provides other valuable information for the experiments.