Abstract:
Most homopolymers are incompatible with each other, which limits the mechanical properties of the binary blend. A method to solve this problem is to add a copolymer compatibilizer which is compatible with both initial homopolymers. A continuous simulation method combining Monte Carlo simulation with lattice spring model (LSM) is adopted to study the influence of the architecture of copolymer compatibilizer on the mechanical properties of homopolymer blends. In this work, a Monte Carlo simulation combining cavity diffusion with bond length fluctuation algorithm was adopted to simulate the morphologies and the micro-connections between polymer units, and then the stimulated results directly served as the input of LSM, which is the most important innovation of this work. The mean-square radii of gyration of alternating copolymers and diblock copolymers are 6.59 and 12.15, respectively. Simulated results show that both diblock copolymer and alternating copolymer act as the efficient compatibilizer in the ternary blends. The alternating copolymer chains are inclined to entangle with each other and are distributed on the interfaces of homopolymer microphases, while each block of the diblock copolymer is penetrated into the pure phases. Simulated results also reveal that the different interfacial structures affect the strain and stress distribution of the systems. The strain and stress in the alternating system are higher than those in the diblock system. It is noticeable that the fractures tend to distribute on the spherical surface in the diblock system, while the fractures are more probable to occur in the matrix phase all the time in the alternating system. Both the strength and the toughness of the alternating copolymer compatibilizer system are larger than those of the diblock copolymer compatibilizer system. The continuous simulation method in this work has been proven to be a feasible tool to predict the mechanical properties of materials according to the real composition.