介绍使用计算机模拟软件,建立的聚苯乙烯和溴代聚苯乙烯非晶态高分子模型.选择适于有机高分子的DREIDING分子力场,根据模型的原子类型,参照文献数据修改其力场参数.在此力场下对模型进行能量优化,使模型尽量符合实际材料.然后,使用分子模拟法中的机械特性模拟,选择一定的计算方法和力学参量,模拟玻璃态物质在外张力下的形变,并计算出其力学特性参数,如体积模量、杨氏模量、泊松比等,给出了PS的应力-应变曲线以及各力学特性随溴代量变化情况.

In this paper the non crystal model of polystyrene and brompolystyrene was established with the help of siumulative software in the computer. DREIDING was chosed as force field and its parameters is modified according to the published data. Based on the calculation results and other published data the mechanism properties of polystyrene and bromopolystyrene, such as bulk module, Yongs module and Poissons ratios, were discussed.