含固体颗粒嵌段共聚高分子熔体微相结构的Monte Carlo模拟

采用改进的键长涨落空穴扩散算法，在立方格子上对含固体颗粒的两嵌段共聚高分子熔体的微相结构进行了Monte Carlo(MC)模拟. 重点考察了固体颗粒的大小、固体颗粒与嵌段共聚高分子的选择性作用、共聚高分子链的组成fA等因素对熔体微相结构的影响. 模拟结果表明，固体颗粒与高分子链节有选择性吸附作用时不利于形成层状相，而倾向于形成柱状或网络状结构；适当大小的惰性固体颗粒(与高分子链嵌段的长度相当)有利于系统形成层状相结构；无论系统是否含有固体颗粒，嵌段共聚高分子的对称程度增加都有利于形成层状结构.

Monte Carlo Simulation on the Morphology of Diblock Copolymer Melts Containing Solid Particles

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.