【摘要】 用分子动力学方法模拟了具有不同穿插程度的寡链凝聚体系结晶初始阶段的有序化过程.链间穿插程度通过径向分布函数的统计进行表征.模拟计算结果表明,链间的穿插程度对体系的有序化过程具有明显的影响,穿插程度越小的体系有序化越快,形成的有序结构也更完整.与实验结果的比较表明,在聚合物粒子结晶的初始阶段,体系由穿插引起的缠结就已经起到了作用.更多还原

【Abstract】 In the present study,crystallization at the initial stage of six polyethylene chains（each chain containing 600 CH₂ in backbone） was simulated by means of molecular dynamics.Since the initial structures possess different degrees of interpenetration,the effect of entanglements,which arises from the interpenetration,on the crystallization was examined.The result shows that the degree of the interpenetration in the initial structures does influence the initial stage of polymer chain crystallization: the less interpenetration,the more rapid orientation behavior,and the more perfect lamella is obtained.更多还原