文献类型：期刊文献

中文题名：单链聚乙烯在石墨烯二维表面结晶的分子模拟

英文题名：Molecular Simulation of Single Shain Polyethylene Crystallization on Two-Dimensional Surface of Graphene

作者：李延頔[1];何雪莲[1];黄宇[1];宋敏驹[1];高睿[1];刘柏平[1]

机构：[1]华东理工大学化工学院,上海市多相结构材料化学工程重点实验室,上海200237

年份：2016

卷号：42

期号：5

起止页码：594

中文期刊名：华东理工大学学报(自然科学版)

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;Scopus;北大核心:【北大核心2014】；CSCD:【CSCD2015_2016】；

基金：国家自然科学基金(51573048)

语种：中文

中文关键词：石墨烯;聚乙烯;分子动力学;支链;表面

外文关键词：graphene;polyethylene;molecular dynamics;chain branch;surface

摘要：目前对于石墨或石墨烯等片层结构对共聚聚乙烯结晶行为的影响研究相对较少,尚未系统揭示其结晶机制。采用分子动力学模拟方法,研究单链聚乙烯在二维石墨烯表面受限状态下的结晶过程。结果发现,与聚乙烯单链结晶不同,聚乙烯沿石墨烯(001)表面发生表面吸附-链折叠取向有序形成层状晶体,结晶过程由表面吸附和链折叠共同控制,随等温结晶温度变化分为3个区域。另外,支链不利于结晶,但当支链长度大于10时,即开始发生吸附或折叠进入晶区,与主链形成共晶,从而减缓了结晶度随支链长度而下降的趋势,并且支链主要进入石墨层界面附近的晶区。
Few studies on 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 surface 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 both of 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,they 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 10.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.