Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study

Rui Ma; Dan Xu; Chuan-Fu Luo

doi:10.1007/s10118-022-2817-y

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Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study

RESEARCH ARTICLE | Updated：2023-01-18

- Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study
- Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study
- 高分子科学（英文版） 2023年41卷第3期页码：465-474
- Affiliations：
  
  a.Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China
  b.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  c.University of Science and Technology of China, School of Applied Chemistry and Engineering, Hefei 230026, China
- Author bio：
  
  luocf@ciac.ac.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 21873093 and 22103080). We gratefully acknowledge HZWTECH for providing computation facilities.;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-022-2817-y.
- DOI：10.1007/s10118-022-2817-y
  中图分类号：
- 收稿：2022-05-04，
  
  修回：2022-5-24，
  
  录用：2022-6-2，
  
  网络首发：2022-09-21，
  
  纸质出版：2023-03-01
- Accepted：
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Ma, R.; Xu, D.; Luo, C. F. Effect of crystallization and entropy contribution upon the mechanical response of polymer nano-fibers: a steered molecular dynamics study. Chinese J. Polym. Sci. 2023, 41, 465–474

Rui Ma, Dan Xu, Chuan-Fu Luo. Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study[J]. Chinese Journal of Polymer Science, 2023, 41(3): 465-474.
Ma, R.; Xu, D.; Luo, C. F. Effect of crystallization and entropy contribution upon the mechanical response of polymer nano-fibers: a steered molecular dynamics study. Chinese J. Polym. Sci. 2023, 41, 465–474 DOI： 10.1007/s10118-022-2817-y.

Rui Ma, Dan Xu, Chuan-Fu Luo. Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study[J]. Chinese Journal of Polymer Science, 2023, 41(3): 465-474. DOI： 10.1007/s10118-022-2817-y.

摘要

The mechanical response of polyethylene nano-fibers with the same chain length but different chain numbers are studied by using steered molecular dynamics simulations. The shrinking or stretching forces acted on the chain ends are investigated according to the chain-end distance and temperature under isothermal or continuous warming-cooling conditions

respectively.

Abstract

respectively. An inflection point is found in the Force-Distance response when temperature is below 500 K. This inflection point is related to the balance between entropy force and inter-monomer interaction and it reflects the strong effect of crystallization on the mechanical response of the nano-fibers. The force at inflection point is also affected by the buckling effect due to increased stiffness when crystallization occurs. The two stages found in the Force-Temperature response and the difference between the shrinking and stretching forces indicate the hysteresis of crystallization and melting. The forces at different shrinking and stretching rates reveal the entropy contribution upon the mechanical response

indicated by the Ramachandran plot of dihedrals. The chain-conformation entropy is majorly contributed by dihedrals and is quantified by the information entropy of dihedrals

which has a highly similarity to the mechanical Force-Temperature response. The enlarged forces in multiple chains over a single chain are attributed to the enhanced dihedral-conformation entropy. Our study provides a new insight to the dynamically mechanical response of polymer nano-fibers according to the effect of crystallization and entropy contribution.

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