School of Physics, Ludong University, Yantai 264025, People's Republic of China.
J Phys Chem B. 2012 Feb 23;116(7):2040-7. doi: 10.1021/jp209495w. Epub 2012 Feb 14.
Information on the interfacial interaction is vital in understanding the crystallization of short polymer chains around oriented nuclei. However, this interaction is difficult to observe at the atomic level. Molecular dynamics simulations are performed to investigate the structural formation of polymer chains induced by the highly oriented slab or the stretched bundle of polymer chains. The results show that the surface-induced crystallization of polymer chains is greatly influenced by the foreign surface on the crystal structure and the morphology of the polymers, hence providing molecular-level support for previous experimental observations [Lotz et al. Macromolecules 1993, 26, 5915 and Yan et al. Macromolecules 2009, 42, 9321]. The order parameter S and the configurations show that the ability of the polypropylene (PP) slab to induce the polyethylene (PE) melt crystallization is weaker than that of the PE slab and that the short PE chains display multiple orientations on the PP slab. In addition, the crystallization rate was found to be dependent on the lattice matching between the free chains and the substrates on the contact lattice planes.
界面相互作用的信息对于理解短链聚合物在取向核周围的结晶至关重要。然而，这种相互作用很难在原子水平上观察到。通过分子动力学模拟研究了高度取向的薄片或拉伸的聚合物链束诱导聚合物链的结构形成。结果表明，表面诱导的聚合物链结晶受到晶体结构和聚合物形态的外来表面的极大影响，从而为以前的实验观察提供了分子水平的支持[Lotz 等人，Macromolecules 1993, 26, 5915 和 Yan 等人，Macromolecules 2009, 42, 9321]。序参量 S 和构型表明，聚丙烯（PP）薄片诱导聚乙烯（PE）熔体结晶的能力弱于 PE 薄片，并且短 PE 链在 PP 薄片上呈现出多种取向。此外，发现结晶速率取决于自由链与接触晶格平面上基底之间的晶格匹配。
