The simulation of the Octaphenyl Silsesquioxane(OPS) in the polypropylene(PP) composites was carried out by use of the molecular dynamics simulation and the COMPASS force field.

• 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。