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A study on the structural transition of a single polymer chain by parallel tempering molecular dynamics simulation

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Abstract

The structural transition of a single polymer chain with chain length of 100, 200 and 300 beads was investigated by parallel tempering MD simulation. Our simulation results can capture the structural change from random coil to orientationally ordered structure with decreasing temperature. The clear transition was observed on the curves of radius of gyration and global orientational order parameter P as the function of temperature, which demonstrated structural formation of a single polymer chain. The linear relationships between three components of square radius of gyration R2gx, R2gy, R2gz and global orientational order P can be obtained under the structurally transformational process. The slope of the linear relationship between x (or y-axis) component R2gx (or R2gy) and P is negative, while that of R2gz as the function of P is positive. The absolute value of slope is proportional to the chain length. Once the single polymer chain takes the random coil or ordered configuration, the linear relationship is invalid. The conformational change was also analyzed on microscopic scale. The polymer chain can be treated as the construction of rigid stems connecting by flexible loops. The deviation from exponentially decreased behavior of stem length distribution becomes prominent, indicating a stiffening of the chain arises leading to more and more segments ending up in the trans state with decreasing temperature. The stem length Ntr is about 21 bonds indicating the polymer chain is ordered with the specific fold length. So, the simulation results, which show the prototype of a liquid-crystalline polymer chain, are helpful to understand the crystallization process of crystalline polymers.

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Authors and Affiliations

  1. Department of Applied Physics, China Jiliang University, Hangzhou, 310018, China

    Zhou-ting Jiang  (姜舟婷) & Peng Xu

  2. College of Information and Electronic Engineering, Zhejiang Gongshang University, Hangzhou, 310018, China

    Ting-ting Sun

Authors
  1. Zhou-ting Jiang  (姜舟婷)
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  2. Peng Xu
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  3. Ting-ting Sun
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Corresponding author

Correspondence to Zhou-ting Jiang  (姜舟婷).

Additional information

This work was financially supported by the Science and Technology Planning Project of Zhejiang Province, China (No. 2010R10022), Natural Science Foundation of Zhejiang Province, China (No. Y6110304) and National Natural Science Foundation of China (No. 20904047).

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Jiang, Zt., Xu, P. & Sun, Tt. A study on the structural transition of a single polymer chain by parallel tempering molecular dynamics simulation. Chin J Polym Sci 30, 45–55 (2012). https://doi.org/10.1007/s10118-012-1101-y

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  • DOI: https://doi.org/10.1007/s10118-012-1101-y

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