Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers

Tian-Hao Yang; Jing-Han Wu; Ming-Ming Ding; Wen Zhai; Ke Wang; Qiang Fu; Yang Liu

doi:10.1007/s10118-025-3494-4

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Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers

RESEARCH ARTICLE | Updated：2026-01-30

- Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers
- Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers
- Chinese Journal of Polymer Science 2026年44卷第2期页码：560-575
- Affiliations：
  
  a.College of Polymer Science and Engineering, Sichuan University, State Key Laboratory of Polymer Materials Engineering, Chengdu 610065, China
  b.Shandong Nonmetallic Materials Institute, Jinan 250031, China
- Author bio：
  
  wenzhai53@163.com (W.Z.)
  liuyang_leon@scu.edu.cn (Y.L.)
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 52303298 and 52233002).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3494-4.
- DOI：10.1007/s10118-025-3494-4
  中图分类号：
- 收稿：2025-09-26，
  
  修回：2025-10-28，
  
  录用：2025-11-04，
  
  网络首发：2026-01-04，
  
  纸质出版：2026-02-05
- Accepted：
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Yang, T. H.; Wu, J. H.; Ding, M. M.; Zhai, W.; Wang, K.; Fu, Q.; Liu, Y. Simulation of the specific contributions of molecular weight, orientation degree, and crystallinity to the tensile mechanics of polyethylene fibers. Chinese J. Polym. Sci. 2026, 44, 560–575

Tian-Hao Yang, Jing-Han Wu, Ming-Ming Ding, et al. Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers[J]. Chinese Journal of Polymer Science, 2026, 44(2): 560-575.
Yang, T. H.; Wu, J. H.; Ding, M. M.; Zhai, W.; Wang, K.; Fu, Q.; Liu, Y. Simulation of the specific contributions of molecular weight, orientation degree, and crystallinity to the tensile mechanics of polyethylene fibers. Chinese J. Polym. Sci. 2026, 44, 560–575 DOI： 10.1007/s10118-025-3494-4.

Tian-Hao Yang, Jing-Han Wu, Ming-Ming Ding, et al. Simulation of the Specific Contributions of Molecular Weight, Orientation Degree, and Crystallinity to the Tensile Mechanics of Polyethylene Fibers[J]. Chinese Journal of Polymer Science, 2026, 44(2): 560-575. DOI： 10.1007/s10118-025-3494-4.

摘要

A reasonable model of UHMWPE fiber was constructed using Polyply. By integrating molecular dynamics simulations with machine learning

it was found that orientation contributed most to the Young's modulus

accounting for 60%

while molecular weight played the most critical role in determining the breaking strength

accounting for 65%.

Abstract

UHMWPE fibers exhibit impressive modulus and strength

but they have not reached their theoretical limits. Researchers focus on molecular weight

orientation

and crystallinity of UHMWPE

yet their contributions to mechanical properties are unclear. Molecular dynamics simulations are valuable but often limited by computational constraints. Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers. We used Packmol and Polyply methodologies to construct PE systems

with Polyply reproducing more reasonable properties of UHMWPE fibers. Additionally

tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight. Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching

thus increasing breaking strength. Combining simulations with machine learning

we found that orientation has the most significant impact on Young’s modulus

contributing 60%

and molecular weight plays the most crucial role in determining the breaking strength

accounting for 65%. This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.

关键词

Keywords

references

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