为了预测聚己内酰胺(PA6)与聚烯烃热塑性弹性体(POE)的相容性及其共混物的玻璃化转变温度(Tg)、力学性能和结合能,采用分子动力学(MD)和介观动力学(MesoDyn)模拟方法对PA6/POE共混物进行了研究.结果表明:通过温度-比容曲线可以得到PA6/POE共混体系的Tg分别对应于PA6与POE的Tg,PA6/POE为不相容体系；MesoDyn模拟了共混物的介观形貌与动力学演变过程,通过比较混合物的有序度参数的大小判断混合物为不相容体系.本模拟方法可以作为预测聚合物共混物性能的有利工具,也可以为高聚物配方设计提供理论指导.%PA6 and POE were simulated by molecular dynamics (MD) and mesoscopic dynamics (MesoDyn) for predicting properties of PA6/POE blends such as the compatibility,the glass transition temperature (Tg),mechanical properties and binding energy of PA6/POE blends.Results show that the Tg has been determined by the slope of the V-T simulation data,and the Tg of PA6/POE are respectively corresponding to Tg of PA6 and POE,which are incompatible system.MesoDyn simulation method was used to simulate the mesoscopic phase separation behavior of PA6/POE.The order parameters computed for the blends can predict that the blends are incompatible systems.Therefore,the method used in this work is a useful tool to provide properties of a given polymer blends.In addition,it is a promising technique to help screen polymer formulations before experimental tests.
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