Mesoscopic study of the ternary phase diagram of the PS–PB–PtBMA triblock copolymer: modification of the phase structure by the composition effect

Abstract

We explored in detail the ordered nanostructures and the ternary phase diagram of the polystyrene–polybutadiene–poly(tert-butyl methacrylate) (PS–PB–PtBMA) triblock copolymer via dissipative particle dynamics (DPD) simulations and coarse-grained models. The mesoscopic simulations show that the PS–PB–PtBMA copolymer in the bulk state can generate eight equilibrium phase regions with well-defined morphologies such as core–shell variations of spheres, cylinders, perforated layers, lamellar, gyroid, as well as cylinder-in-lamella, spheres-in-lamella, and cylinders in hexagonal lattice. The ordered phases exhibit high dependence on the chemical nature and volume fraction, thus portraying specific composition regions with high thermodynamic stability over a ternary phase diagram. The ternary phase diagram, including all equilibrium and metastable nanostructures detected, is described, and analysed in this work in detail. Finally, our dynamic simulation outcomes agree with experimental results. Our aim is to contribute to the understanding of the relationship between block volume fractions and bulk morphologies in ternary polymer systems.