Curvature-influenced lamellae emerging patterns of diblock copolymers-homopolymers mixtures

Abstract In the evolution of nanotechnology, the control of self-assembly in soft materials has attracted the attention of theoretical researchers. The diblock copolymer-homopolymer melts are essential soft materials with potential functional applications in nanostructures, where the two blocks in the diblock copolymer system are incompatible. At the same time, the homopolymer is compatible with one of the blocks. In this work, we present a comprehensive computational study of the phase behaviour of the system inside a circular annular pore by merging a diblock copolymer system into a homopolymer. Spontaneous macrophase separation occurs between the copolymer and the homopolymer, as well as microphase separation in the diblock copolymer, leading to self-assembly in the melt. Complex lamellar patterns have been obtained, which are extremely sensitive to lattice structure and confinement geometry. An efficient cell dynamic simulation model dynamically evolves the concentration of homopolymer-copolymer melts. Established simulation approaches provide new insights into the formation of structures in confined multiphase systems. It catches the curvature and orientation energies necessary for directed self-assembly. This model simulates the transition to lamellae with increasing inherent curvature for asymmetric diblock copolymers. Simulations are run using FORTRAN codes compiled with IFORT, while OpenDX is used to visualize the results. The validity of the predicted morphologies, compared with experimental results and existing theory, is also demonstrated to make the study significant.