Yang Hua, Zhao Xiao Jun, Sun Miao
College of Chemistry, Tianjin Key Laboratory of Structure and Performance for Functional Molecule, Tianjin Normal University, Tianjin 300387, People's Republic of China.
Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Jul;84(1 Pt 1):011803. doi: 10.1103/PhysRevE.84.011803. Epub 2011 Jul 14.
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.
已经对单链聚乙烯（PE）的结晶过程进行了分子动力学（MD）模拟。该单链聚乙烯一侧吸附在石墨（001）表面，另一侧暴露于真空中，且处于不同温度。对MD模拟数据进行了分析，以提供有关吸附在固体基质上的聚合物结晶过程的信息。PE的等温结晶过程分两步进行：（1）吸附和（2）取向。结果详细给出了径向密度分布函数、有序参数、局部键取向有序参数，以及平行于石墨和真空界面的聚合物层中显示的局部性质。研究还表明，膜厚会影响吸附在基底表面的聚合物的临界结晶温度。此外，通过比较不同覆盖率下PE在石墨上的结晶度演变，讨论了石墨表面积对PE结晶的影响。
