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

Abstract

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.

DPD simulations on morphologies and structures of blank PLGA-b-PEG-b-PLGA polymeric micelles and docetaxel-loaded PLGA-b-PEG-b-PLGA polymeric micelles

“…37 And the application of DPD simulation in this eld is relatively more mature. [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52] Thus, we investigate the morphologies and structures of the blank PLGA-b-PEG-b-PLGA polymeric micelle and the Dtx-loaded PLGA-b-PEG-b-PLGA polymeric micelle by DPD simulations.…”

Dissipative Particle Dynamics Aided Design of Drug Delivery Systems: A Review

“…The application of DPD simulation in this field is relatively mature. − Here we present a comparison of experimental methods and DPD simulation in studying self-assembly morphology based on the conclusion from Guo and his colleagues Figure.…”

Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation

“…Amphiphilic copolymers featuring both hydrophilic and hydrophobic segments in their molecular chains enable them to self-assemble into various micelles in selective solvents, such as spherical, tubular, columnar, lamellar, multicompartment, hexagonal micelles, etc. [1][2][3][4][5] Microphase-separated microstructures inside copolymer micelles have attracted enormous attention due to their enhanced functionality and increasing applications in biomedicine, biomaterials, microelectronics, photovoltaic materials, and catalysts. [6][7][8] Taking the polymer-based drug carrier as an example, the hydrophobic core of amphiphilic micelles can selectively encapsulate therapeutic agents, while the hydrophilic shell can stabilize the micelle structure and prevent them from aggregation.…”