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<p>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.</p>

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

  • 期刊论文

  • 发表日期：

    2026年1月4日

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

摘要

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.