Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites

Yu-Hang Zhou; Jun Yang; Zhi-Ping Zhou; Tong-Fan Hao; Yi-Jing Nie

doi:10.1007/s10118-023-2974-7

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Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites

RESEARCH ARTICLE | Updated：2023-08-24

- Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites
- Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites
- 高分子科学（英文版） 2023年41卷第9期页码：1425-1438
- Affiliations：
  
  Research School of Polymeric Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
- Author bio：
  
  nieyijing@ujs.edu.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (No. 52173020).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-023-2974-7.
- DOI：10.1007/s10118-023-2974-7
  中图分类号：
- 收稿：2023-02-06，
  
  修回：2023-2-21，
  
  录用：2023-2-28，
  
  网络首发：2023-04-18，
  
  纸质出版：2023-09-01
- Accepted：
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Zhou, Y. H.; Yang, J.; Zhou, Z. P.; Hao, T. F.; Nie, Y. J. Molecular dynamics simulations of stretch-induced crystal changes in crystallized polyethylene/carbon nanotubes nanocomposites. Chinese J. Polym. Sci. 2023, 41, 1425–1438

Yu-Hang Zhou, Jun Yang, Zhi-Ping Zhou, et al. Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1425-1438.
Zhou, Y. H.; Yang, J.; Zhou, Z. P.; Hao, T. F.; Nie, Y. J. Molecular dynamics simulations of stretch-induced crystal changes in crystallized polyethylene/carbon nanotubes nanocomposites. Chinese J. Polym. Sci. 2023, 41, 1425–1438 DOI： 10.1007/s10118-023-2974-7.

Yu-Hang Zhou, Jun Yang, Zhi-Ping Zhou, et al. Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1425-1438. DOI： 10.1007/s10118-023-2974-7.

摘要

Molecular simulations were performed to investigate crystal changes in crystallized polyethylene/carbon nanotubes nanocomposites during stretching. Crystals with small sizes are easier to melt

while those with large sizes break into smaller crystals. Crystals in interfacial regions are more likely to melt or break due to orientation motion of carbon nanotubes.

Abstract

Understanding deformation mechanisms in semi-crystalline polymers during stretching is useful for guiding the processing of high-performance polymer products. In the current work

molecular dynamics simulations were performed to investigate the crystal changes in crystallized polyethylene/carbon nanotube nanocomposites during uniaxial stretching. Both crystal fragmentation and melting occur at low strains. Crystals with small sizes are easier to melt

while those with large sizes would break into smaller crystals. In addition

crystals in interfacial regions are more likely to melt or break due to the orientation motion of carbon nanotubes. It was also found that the recrystallization process is closely related to the stretch-induced orientation of chain segments. After orientation of chain segments along stretching direction is saturated

the recrystallization of highly oriented segments dominates. The current simulation findings are effective complements to the theories of the mechanism of plastic deformation in semicrystalline polymers.

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references

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