Teng Lu, Tao Chen, Hao-jun Liang. Elastic Behavior of Polymer Chains[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 463-468. doi: 10.1088/1674-0068/21/05/463-468
Citation: Teng Lu, Tao Chen, Hao-jun Liang. Elastic Behavior of Polymer Chains[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 463-468. doi: 10.1088/1674-0068/21/05/463-468

Elastic Behavior of Polymer Chains

doi: 10.1088/1674-0068/21/05/463-468
Funds:  This work was supported by the Outstanding Youth Fund (No.20525416), the National Natural Science Foundation of China (No.20490220, No.20374050, and No.90403022), and the National Basic Research Pro-gram of China (No.2005CB623800).
  • Received Date: 2008-05-09
  • 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.
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Elastic Behavior of Polymer Chains

doi: 10.1088/1674-0068/21/05/463-468
Funds:  This work was supported by the Outstanding Youth Fund (No.20525416), the National Natural Science Foundation of China (No.20490220, No.20374050, and No.90403022), and the National Basic Research Pro-gram of China (No.2005CB623800).

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.

Teng Lu, Tao Chen, Hao-jun Liang. Elastic Behavior of Polymer Chains[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 463-468. doi: 10.1088/1674-0068/21/05/463-468
Citation: Teng Lu, Tao Chen, Hao-jun Liang. Elastic Behavior of Polymer Chains[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 463-468. doi: 10.1088/1674-0068/21/05/463-468

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