摘要
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;Meso-Dyn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.
出处
《材料工程》
EI
CAS
CSCD
北大核心
2013年第7期44-49,共6页
Journal of Materials Engineering
基金
山西省青年科技研究基金(2010021023-5)
关键词
聚己内酰胺
聚烯烃热塑性弹性体
分子动力学
介观动力学
相容性
nylon 6 （PA6）
polyolefin elastomer （POE）
molecular dynamics （MD）
mesoscopic dynamics（MesoDyn）
compatibility
