Rectangular Cylinders Formed by Compositionally Bidisperse ABC Triblock Terpolymer Blends: A Self-Consistent Field Theory Study

Abstract

Compared with traditional cylinders that have circular cross-sections, cylinders with rectangular cross-sections can endow nanomaterials with various novel optical properties and functions. In this work, the formation of the rectangular cylinders self-assembled by compositionally bidisperse ABC triblock terpolymer blends has been investigated via numerical simulations based on self-consistent field theory. The specially designed blending systems are composed of two types of linear ABC triblock terpolymers that have the same total chain lengths and the middle B block chain lengths, but different chain lengths of the side A/C blocks. By tuning the chain length fractions and the interactions between different blocks, rectangular cylinders with a fourfold symmetry pattern were successfully obtained in our simulations. Each rectangular phase domain is self-assembled together by the short and long side blocks of the same species. The simulation results indicate that the selective aggregation of the short side blocks determines the formation of the rectangular cylindrical phase, i.e., the short side blocks prefer to aggregate at the four corners within a rectangular cylindrical phase domain. This simulation result reveals a formation mechanism that is different from the mechanism proposed in previous experiments [Asai et al. ACS Macro Lett., 2014, 3, 166−169]. Moreover, under different middle B block chain length fractions, phase diagrams as a function of the interaction parameter between different blocks and the short side block chain length fraction have been constructed. The phase diagrams show that the parameter window of the rectangular cylinders is considerably expanded by increasing the chain length fraction of the middle B blocks. Our simulation works can provide a theoretical basis for molecular design to regulate and fabricate nanomaterials with nontraditional phase domains in future experiments.