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Effect of Chain Configuration on Thermal Conductivity of Polyethylene—A Molecular Dynamic Simulation Study

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Abstract

Stretched polyethylene (PE) fibers are found to have super high thermal conductivity, while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree. A molecular dynamic simulation is deliberately carried out to examine the relationship between chain configuration and thermal conductivity of polyethylene. In this simulation study, independent and interacting PE chains being stretched are compared with the aim to find out the effect of stretching on thermal conductivity of PE. Various crystallization conditions for PE bulk are considered. It is found that heat transports predominately along the covalent chain rather than across chains in PE crystals. Our simulation study helps to understand experimental findings on thermal conductivity of PE at different states. We also predict that amorphous PE may be super thermally conductive if chains are strictly stretched along heat flux.

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Acknowledgments

This work was financially supported by the National Key R&D Program of China (No. 2017YFB0406204), the National Natural Science Foundation of China (No. 51973002), and University Institution of High Performance Rubber Materials of Anhui Province.

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Authors and Affiliations

  1. Anhui Province Key Laboratory of Environment-friendly Polymer Materials, School of Chemistry and Chemical Engineering, Anhui University, Hefei, 230601, China

    Xiang Zhang, Yu Wang, Ru Xia, Bin Wu, Peng Chen & Jia-Sheng Qian

  2. Department of Polymer Science and Technology, University of Science and Technology of China, Hefei, 230011, China

    Hao-Jun Liang

Authors
  1. Xiang Zhang
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  2. Yu Wang
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  3. Ru Xia
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  4. Bin Wu
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  5. Peng Chen
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Correspondence to Peng Chen or Jia-Sheng Qian.

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Zhang, X., Wang, Y., Xia, R. et al. Effect of Chain Configuration on Thermal Conductivity of Polyethylene—A Molecular Dynamic Simulation Study. Chin J Polym Sci 38, 1418–1425 (2020). https://doi.org/10.1007/s10118-020-2466-y

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  • DOI: https://doi.org/10.1007/s10118-020-2466-y

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