School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88 Sackville St, Manchester, M60 1QD, United Kingdom.
Faraday Discuss. 2010;144:25-42; discussion 93-110, 467-81. doi: 10.1039/b902363a.
A technique to prepare well-equilibrated polymer melts is presented. The method, named fine-graining, consists of two steps: the generation of continuum random walks characterized by different Kuhn lengths and the insertion of the atomistic units on the "parent" random walk chains. The procedure ensures a good equilibration at long as well as short length-scales and it is very easy to implement. Melts of polyethylene, atactic polystyrene and polyamide-66 are equilibrated with this technique and their long and short range structural properties can be successfully compared with previous simulation and experimental data.
本文提出了一种制备平衡聚合物熔体的方法。该方法称为细粒化，由两个步骤组成：生成具有不同 Kuhn 长度的连续无规行走和将原子单元插入“母”无规行走链上。该程序可确保在长和短长度尺度上均达到良好的平衡，并且易于实现。使用该技术平衡了聚乙烯、无规聚苯乙烯和聚酰胺-66 的熔体，并且可以成功地将其长程和短程结构性质与以前的模拟和实验数据进行比较。
