聚丙烯/八苯基倍半硅氧烷的分子模拟和性质  

The Molecular Simulation and Performance of Polypropylene/OPS Composites

作　　者：石琴[1] 徐日炜[1] 仲崇立[1] 余鼎声[1] 

机构地区：[1]北京市新型高分子制备与加工重点实验室,北京化工大学,北京100029

出　　处：《合成材料老化与应用》2008年第4期1-4,共4页Synthetic Materials Aging and Application

基　　金：国家自然科学基金(No.50473041)资助项目

摘　　要：利用分子动力学和COMPASS力场相结合的方法,求得八苯基倍半硅氧烷(OPS)粒子在聚丙烯(PP)体系中的扩散系数。通过对扩散系数的分析,发现OPS粒子和PP体系有很好的相互作用,加入少量(质量分数为1%)的OPS可以减小PP球晶的粒径。OPS在PP中扩散主要以孔穴运动为主,PP/OPS体系的压力势能波动较大,推断体系在压力变化环境下的性能较差。The simulation of the Octaphenyl Silsesquioxane （OPS） in the polypropylene（PP） composites was carfled out by use of the molecular dynamics simulation and the COMPASS force field. The diffusion coefficient, the pair correlation function of OPS in the PP/OPS system and the structure of the system were obtained. The strong interaction between OPS and PP compontent was found after analyzing the diffusion coefficient. The grain diameter of PP was minished with few（1%wt） OPS to add in the PP. The main movement of OPS in the PP/OPS system is foveole transition and the energy fluctuation of PP/OPS system is big, thus, the PP/OPS system will not have good capabilities in the continue changed pressure environment.

关 键 词：扩散系数 径向分布函数 倍半硅氧烷 COMPASS力场 

分 类 号：O631.1[理学—高分子化学]