Molecular Simulation of Single Shain Polyethylene Crystallization on Two-Dimensional Surface of Graphene

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.