Dislocation Propagation and Mechanical Properties in Poly(<italic style="font-style: italic">p</italic>-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation

Jia Wan; Ran Chen; Chuan-Fu Luo; Xiao-Niu Yang

doi:10.1007/s10118-025-3462-z

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Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation

RESEARCH ARTICLE | Updated：2026-01-30

- Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation
- Chinese Journal of Polymer Science Vol. 44, Issue 2, Pages: 549-559(2026)
- Affiliations：
  
  a.State Key Laboratory of Polymer Science and Technology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  b.School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
  c.CAS Key Laboratory of High-Performance Synthetic Rubber and Its Composite Materials, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
- Author bio：
  
  luocf@ciac.ac.cn
- Funds：
- DOI：10.1007/s10118-025-3462-z
  CLC： [M
- Received：19 August 2025，
  
  Accepted：22 September 2025，
  
  Online First：18 December 2025，
  
  Published：05 February 2026
- Accepted：
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Wan, J.; Chen, R.; Luo, C. F.; Yang, X. N. Dislocation propagation and mechanical properties in poly(p-phenylene terephthalamide) fibers: an all-atom molecular dynamics simulation. Chinese J. Polym. Sci. 2026, 44, 549–559

Jia Wan, Ran Chen, Chuan-Fu Luo, et al. Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation[J]. Chinese Journal of Polymer Science, 2026, 44(2): 549-559. DOI: 10.1007/s10118-025-3462-z.
Wan, J.; Chen, R.; Luo, C. F.; Yang, X. N. Dislocation propagation and mechanical properties in poly(p-phenylene terephthalamide) fibers: an all-atom molecular dynamics simulation. Chinese J. Polym. Sci. 2026, 44, 549–559 DOI： 10.1007/s10118-025-3462-z.

Jia Wan, Ran Chen, Chuan-Fu Luo, et al. Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation[J]. Chinese Journal of Polymer Science, 2026, 44(2): 549-559. DOI: 10.1007/s10118-025-3462-z. DOI：

摘要

All-atom molecular dynamics simulations reveal that the dislocation propagates and the stress transfers in poly(

-phenylene terephthalamide) (PPTA) fibers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds

demonstrating their influence on the yield behavior.

Abstract

This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation

stress transmission

and mechanical properties in poly(

-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds

demonstrating their influence on the yield behavior. As the degree of polymerization increases

breakage of covalent bonds an

d interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers.

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Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation

DOI：10.1007/s10118-025-3462-z

摘要

Abstract

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Keywords

references