聚乙烯在碳受限空间中的结晶

认识聚合物在受限空间内的结晶行为和特点对于开发高储热性能复合相变材料有着重要意义.本文对聚乙烯在限域空间下的结晶行为进行了分子动力学模拟,并与自由空间下的聚乙烯结晶进行了对比.针对单层石墨烯片构成的一维限制、无定形碳圆形孔道构成的二维限制,分别计算了聚乙烯的径向分布函数、势能、回转半径及其与壁面的相互作用能.结果 表明...

Crystallization of Polyethylene in Carbon Confined Space

Understanding the crystallization behavior and characteristics of polymers in confined spaces is of great significance for the development of composite phase change materials with high thermal storage performance.In this paper,a molecular dynamics simulation was applied to investigate the crystallization behavior of polyethylene in a nanoconfined space,comparing with the crystallization of polyethylene in a free space.The radial distribution function,potential energy,radius of gyration and the interaction energy with the wall was calculated,in order to analyze the nanoconfinement effect of the one-dimensional restriction formed by a single-layer graphene sheet and the two-dimensional restriction formed by amorphous carbon circular channels.The results show that carbon confinement conditions have an inhibitory effect on the crystallization of polyethylene.Furthermore,the impact of one-dimensional space on polyethylene is greater than that of two-dimensional space under the same packing density.