【摘要】 从计算机技术与聚合物科学间的发展出发,着重就聚合物性能预测作了介绍。预测方法主要有两种:基因贡献法和关联指数法。文中分别就基团贡献法和关联指数法的基本原理、拟合方程及其应用等进行了阐述。着重介绍了基团贡献法对聚合物的比容、溶解度参数、玻璃化转变温度及缠结点间分子量等性能的预测,取得了较满意的结果。对关联指数法的全过程进行了介绍,并以聚氯乙烯为例进行了详细的说明,该法模拟结果与实验值也基本相符。更多还原

【Abstract】 This paper mainly introduced two methods about prediction of polymer properties: group contribution method and connectivity index method. The base principles, simulation equations and applications were explained in this paper. The specific volume, solubility parameter, glass transition temperature and molecular weight between entanglement point of some polymers were simulated by group cotribution method and got better results. Moreover the process of connectivity index method were illustrated with example of PVC in detail and got better results, too.更多还原