关键词: Monte Carlo 模拟, 纳米颗粒, 嵌段共聚高分子, 微相结构

Abstract: The morphology of diblock copolymer melts containing solid particles is simulated by the Monte Carlo method based on bond length fluctuation and hole diffusion algorithm at cubic lattice model. This work is focuses on the influence of solid particle size, selective interaction between the solid particle and the segment of copolymer and composition of diblock copolymer chain on the morphology of copolymer melts. It is shown that selective adsorption interaction of solid particle on copolymer makes against lamellar structure, but makes for cylindrical or netlike structures. The existence of inertia solid particles with modest size (comparative to the block length in diblock copolymer) is propitious to the formation of lamellar structure. Whether diblock copolymer melts contains solid particles or not, the increase of symmetry of copolymer chain is favorable to the lamellar morphology.

Key words: Monte Carlo simulation, solid particle, diblock copolymer, morphology