基于随机行走模拟软件的高分子链柔顺性的统计研究

本文借助随机行走模拟软件Random Walker进行高分子链柔顺性的统计学研究,基于软件运动所得数据重点研究了结构单元数、运动次数、预设行走方式、外力对高分子链末端分布位置和均方根末端距的影响。实验结果表明,无外力干涉、无规随机行走下的高分子链比较符合Flory提出的自由旋转链模型;无外力干涉、自回避随机行走下的高分子链比较符合受阻旋转链模型;有外力干涉、时,高分子的构象改变及柔顺性的宏观体现受外力影响较大。

In this work, we used a random walking simulation software to perform statistical analysis of polymer chain f lexibility, particularly focused on analyzing the effects of polymer structure units numbers, walking times, default walking methods and external force on root mean square end-to-end distances of polymer chains as well as the chain end locations. The results indicated that when with no external forces, polymer chain under random walking mode matches the free rotation chain model, while polymer chain under self-avoid walking mode matches the restricted rotation model;and when external force is applied, the f lexibility of polymer chain is largely affected by external forces.