title: Induced crystallization of single-chain polyethylene on a graphite surface: molecular dynamics simulation.
abstract: Molecular dynamics (MD) simulations have been carried out on the crystallization of single-chain polyethylene (PE) which was adsorbed on a graphite (001) surface on one side and exposed to vacuum on the other at different temperatures. The MD simulation data have been analyzed to provide information about the crystallization process of polymer adsorbed on the solid substrate. The isothermal crystallization of PE proceeds in two steps: (1) adsorption and (2) orientation. The results detail the radial density distribution function, ordered parameters, local bond-orientational order parameters, and the local properties displayed in layers of the polymer parallel to the graphite and vacuum interfaces. It was also shown that the film thickness affected the critical crystallization temperature of the adsorbed polymer on the substrate surface. Furthermore, the influence of the graphite surface area on the crystallization of PE is discussed by comparing the crystallinity evolution of PE on graphite with different coverage.
authors.affiliation: College of Chemistry, Tianjin Key Laboratory of Structure and Performance for Functional Molecule, Tianjin Normal University, Tianjin 300387, People's Republic of China. yanghua11111@hotmail.com
authors.forename: Hua
authors.initials: H
authors.lastname: Yang
authors.forename: Xiao Jun
authors.initials: XJ
authors.lastname: Zhao
authors.forename: Miao
authors.initials: M
authors.lastname: Sun
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods; D006108:Graphite / Q000737:chemistry; D015233:Models, Statistical; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D020959:Polyethylene / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013997:Time Factors
chemical_list: D011108:Polymers; D012997:Solvents; D006108:Graphite; D020959:Polyethylene