Computer Simulation Based On The Self-consistent Mean-field Method Of Block Copolymer Self-assembly

Block copolymers are a fascinating class of polymeric materials belonging to a big family knows as "soft materials". This class of polymers is made by the covalent bonding of two or more polymeric chains that, in most cases, are thermodynamically incompatible giving rise to a rich variety of microstructures in bulk and in solution. The variety of microstructures gives rise to materials with applications ranging from thermoplastic elastomers, additives, foams, etc. In addition, block copolymers are very strong candidates for potential applications in advanced technologies such as drug delivery and photonic crystals. Due to the complexity and confinement on experiment and theory, people hope to resolve these problems through computer simulation, which overcomes disadvantages of theory and experiments, and provide more valuable data for researchers. In this thesis, self-consistent field theory (SCFT), a computer simulation method is used in the study on the different microstructures obtained from the self-assembly of amphiphilic triblock copolymer in the dilute solution, effect of polydispersity on the formation of vesicles from amphiphlic diblock copolymers, effect of polydispersity on the phase diagrams of linear ABC triblock copolymers and effect of polydispersity on the tensile modulus of diblock copolymers in a lamellar phase. The corresponding contents and results are described as follows:1. Real space SCFT is applied to study a variety of microstructures obtained from the self-assembly of amphiphilic triblock copolymer in dilute solution in three-dimension. A lot of microstructures are obtained in our simulation, such as global vesicle, long-style vesicle, trigonal vesicle, necklacelike vesicle, toroidal micelle, network micelle, which are also observed in corresponding experiments. The simulations show that all of the micelles are stable structure when selecting proper parameters in dilute solution. The morphologies of micelle depend not only on the molecular parameters, but also on the initial density fluctuation. The different initial density fluctuations result in different structures of initial nucleus. At the same time...