高分子链动态行为的Monte Carlo模拟

高分子链动态行为的Monte Carlo模拟

张群利^1，2，韩兆让¹，赵吉丽¹，王莉¹，刘凤岐¹

1. 吉林大学化学学院，长春 130021； 2. 东北林业大学包装工程系，哈尔滨 150040

收稿日期:2005-03-30 修回日期:1900-01-01 出版日期:2006-01-26 发布日期:2006-01-26
通讯作者: 刘凤岐

Monte Carlo Simulation on Dynamic Behavior of Polymer Chains

ZHANG Qun-li^1，2, HAN Zhao-rang¹ , ZHAO Ji-li¹, WANG Li¹, LIU Feng-qi¹

1. College of Chemistry, Jilin University, Changchun 130021, China; 2. Department of Packaging Engineering, Northeast Forestry University, Harbin 150040, China

Received:2005-03-30 Revised:1900-01-01 Online:2006-01-26 Published:2006-01-26
Contact: LIU Feng-qi

摘要/Abstract

摘要： 运用Monte Carlo方法对线型高分子链格点模型进行模拟，研究了高分子链的动态行为随体系内组分间相互作用能的变化情况. 讨论了随着溶剂分子与高分子链段间的相互作用能ε_PS 与高分子链段间的相互作用能ε_PP 的增大，链动力学物理量g_cm(t), g_m(t), g_e(t)和g_r(t)的变化情况. 结果显示，ε_PP对高分子链的动态行为较ε_PS影响较小，但体系缠结的特征不完全取决于ε_PS和ε_PP的变化，主要受体系链长度的影响.

关键词: 高分子链, 动态行为, MonteCarlo模拟

Abstract: The author adopted Monte Carlo method to simulate the linear polymer chain lattice model, and made a research on the variation of polymer dynamic behavior with the interaction energy changing among the system components. The author discussed the changes of physical parameters that describe chain dynamics g_cm(t), g_m(t), g_e(t) and g_r(t) with the increase of the interaction energy ε_PS between solvent molecules and polymer chain segment molecules, and interaction energy ε_PP among polymer chain segment molecules. The results indicate that ε_PP has less impact on polymer dynamic behavior than ε_PS, but the tangling character of the system is mainly affected by the chain length of the system， does not depend on the change of ε_PS and ε_PP absolutely.

Key words: polymer chain, dynamic behavior, Monte Carlo simulation

中图分类号:

O631.1

张群利，韩兆让，赵吉丽，王莉，刘凤岐. 高分子链动态行为的Monte Carlo模拟[J]. J4, 2006, 44(01): 113-117.

ZHANG Qun-li, HAN Zhao-rang , ZHAO Ji-li, WANG Li, LIU Feng-qi. Monte Carlo Simulation on Dynamic Behavior of Polymer Chains[J]. J4, 2006, 44(01): 113-117.