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Elastic Behavior of Polymer Chains
Teng Lu,Tao Chen,Hao-jun Liang*
Author NameAffiliationE-mail
Teng Lu Hefei National Laboratory for Physical Sciences at Microscale; Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Tao Chen Hefei National Laboratory for Physical Sciences at Microscale; Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Hao-jun Liang* Hefei National Laboratory for Physical Sciences at Microscale; Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei 230026, China hjliang@ustc.edu.cn 
Abstract:
The elastic behavior of the polymer chain was investigated in a three-dimensional off-lattice model. We sample more than 109 conformations of each kind of polymer chain by using a Monte Carlo algorithm, then analyze them with the non-Gaussian theory of rubberlike elasticity, and end with a statistical study. Through observing the effect of the chain flexibility and the stretching ratio on the mean-square end-to-end distance, the average energy, the average Helmholtz free energy, the elastic force, the contribution of energy to the elastic force, and the entropy contribution to elastic force of the polymer chain, we find that a rigid polymer chain is much easier to stretch than a flexible polymer chain. Also, a rigid polymer chain will become difficult to stretch only at a quite high stretching ratio because of the effect of the entropy contribution. These results of our simulation calculation may explain some of the macroscopic phenomena of polymer and biomacromolecular elasticity.
Key words:  Monte Carlo algorithm, Three-dimensional o?-lattice model, Elastic behavior, Polymer
FundProject:
Elastic Behavior of Polymer Chains
陆腾,陈涛,梁好均*
摘要:
在三维非格子模型中研究了高分子链的弹性行为. 使用蒙特卡罗方法在构相空间中对高分子链抽样,每种链都得到了超过109个样本,然后使用类橡胶弹力的非高斯理论对这些样本进行数值分析并进行统计分析. 通过观测链柔性以及伸长量对高分子链的均方末端距、平均能量、平均赫尔姆霍兹自由能、弹力、能量对弹力的贡献和熵对弹力的贡献等性质的影响,发现刚性链比柔性链更加容易被拉伸. 而由于熵的作用,当拉伸长度大到一定程度时,刚性链的拉伸难度会大大增加.
关键词:  蒙特卡罗模,三维非格子模型,弹性行为,高分子
DOI:10.1088/1674-0068/21/05/463-468
分类号: