石墨烯诱导PE单链结晶过程的形态变化-华东理工大学学报.DOCVIP

研究简版 文章编号： 李延頔，何雪莲*，刘柏平 （华东理工大学化工学院，上海 200237） 。。中国分类号： 文献标识码： Molecular simulation study of single chain polyethylene crystallization on two-dimensional surface of graphene Yan-di Li, Xue-lian He*, Min-ju Song, Rui Gao, Bo-ping Liu (Shanghai Key Laboratory of Multiphase Materials Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology,Shanghai,200237) Abstract Few studies about the influence of lamellar structure like graphite or graphene on crystallization behavior of PE copolymer were reported, and the crystallization mechanism had not yet revealed systematically. In this paper, the crystallization process of single chain PE induced by graphene was investigated with molecular dynamics simulation. It turned out that PE tended to crystalize into lamellar structure on the surface of graphene (001) through surface absorption-chain folding-orientation process. This process, controlled by surface adsorption and chain folding, could be divided into three temperature regimes in the progress of isothermal crystallization. In addition, chain branches restrained crystallization, however, it would be adsorbed into the graphene surface or folded into crystalline field to co-crystallize with main chain when the length of chain branch was more than 10CH2. This transformation slowed down the trend that crystallinity decreased with the length of chain branch. Moreover, chain branches tended to fold into crystalline field near the graphene surface. Keyword graphene，polyethylene，molecular dynamics simulation，chain branch，聚烯烃是世界上应用最的合成树脂材料，其产品广泛用于工业、农业、运输等国民经济的各个领域[1-2]；自从石墨烯（G被发现以来，凭借其的性能而受到了关注，对聚烯烃/石墨烯（）复合材料的性能进行了研究[3-]，但实验手段往往无法微观结构 前人研究，Kavassalis等模拟发现塌缩链折叠成片状晶[3-4]。Liu等研究了主链长到10000 CH2 的单链聚乙烯结晶，发现主链长度对结晶形态和机理也产生一定的影响[5]。Zhang支链[6-7]。 石墨烯聚的结晶行为，等实验聚丙烯更倾向于在石墨烯边缘处形成微小片晶，结晶动力学受石墨烯影响很大[]。[9]。Wang等研究了石墨烯片层引导单链聚乙烯等温结晶，结晶主要有吸附和取向两步，是石墨烯片层与链间的范德华[10]。关欣等考察了链在石墨（001）面吸附结晶过程，发现石墨烯表面积影响吸附层的厚度，但不影响取向方向[]。Anastassia石墨烯片层聚乙烯[12]。石墨