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
- Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation
- Chinese Journal of Polymer Science 2026年44卷第2期页码：549-559
- 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：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 22473105 and 22341302).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3462-z.
- DOI：10.1007/s10118-025-3462-z
  中图分类号： [M
- 收稿：2025-08-19，
  
  录用：2025-09-22，
  
  网络首发：2025-12-18，
  
  纸质出版：2026-02-05
- 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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He, A.; Xing, T.; Liang, Z.; Luo, Y.; Zhang, Y.; Wang, M.; Huang, Z.; Bai, J.; Wu, L.; Shi, Z.; Zuo, H.; Zhang, W.; Chen, F.; Xu, W. Advanced aramid fibrous materials: fundamentals, advances, and beyond. Adv. Fiber Mater. 2024 , 6 , 3−35..

Cyriac, G.; Paul, B.; Akhil, K. T.; Shunmugesh, K. The effect of fiber loading on the mechanical behaviour of carbon-aramid hybrid composites. Polym. Polym. Compos. 2017 , 25 , 225−228..

Huang, S.; Lin, P.; Yao, S.; Wu, M.; Zhu, Z.; Wang, L.; Wang, H. High-performance para-aramid paper strengthened by ultrafine fiber pulp of polyphenylene sulfide. Compos. Sci. Technol. 2021 , 216 , 109073..

Wagih, A.; Sebaey, T. A.; Yudhanto, A.; Lubineau, G. Post-impact flexural behavior of carbon-aramid/epoxy hybrid composites. Compos. Struct. 2020 , 239 , 112022..

Luan, K.; Sun, B.; Gu, B. Ballistic impact damages of 3-D angle-interlock woven composites based on high strain rate constitutive equation of fiber tows. Int. J. Impact Eng. 2013 , 57 , 145−158..

Karahan, M.; Karahan, N.; Nasir, M. A.; Nawab, Y. Effect of structural hybridization on ballistic performance of aramid fabrics. J. Thermoplast. Compos. Mater. 2019 , 32 , 795−814..

Rathod, S.; Khaire, N.; Tiwari, G. A comparative study on the ballistic performance of aramid and aluminum honeycomb sandwich structures. Compos. Struct. 2022 , 299 , 116048..

Şenyilmaz, H. K.; , U., İbrahim; and Demir, T. Investigation of the effect of a dilatant material on ballistic strength of aramid fabric used as body armour suit. J. Text. Inst. 2022 , 113 , 580−588..

Wang, X.; Zhang, J.; Bao, L.; Yang, W.; Zhou, F.; Liu, W. Enhancement of the ballistic performance of aramid fabric with polyurethane and shear thickening fluid. Mater. Des. 2020 , 196 , 109015..

Yaojie, X.; Yu, M.; Hong, Z.; Guangyan, H. Excellent ballistic performance of B4C/shear thickening fluid (STF)/ZnO aramid composite fabric. Thin-Walled Struct. 2025 , 210 , 113011..

[Gonzalez, G. M.; Ward, J.; Song, J.; Swana, K.; Fossey, S. A.; Palmer, J. L.; Zhang, F. W.; Lucian, V. M.; Cera, L.; Zimmerman, J. F.; Burpo, F. J.; Parker, K. K. para- Aramid fiber sheets for simultaneous mechanical and thermal protection in extreme environments. Matter 2020, 3 , 742−758..

Cai, T.; Li, F.; Qian, C.; Shi, C.; Han, J. Preparation of ABD-@MMT nano-flame retardant toward fire-safety and stable mechanical properties for aramid-reinforced epoxy resin composites. J. Appl. Polym. Sci. 2025 , 142 , e56582..

Chen, X.; Wang, W.; Li, S.; Jiao, C. Fire safety improvement of para -aramid fiber in thermoplastic polyurethane elastomer. J. Hazard. Mater. 2017 , 324 , 789−796..

He, H.; Qin, Y.; Liu, J.; Wang, Y.; Wang, J.; Zhao, Y.; Zhu, Z.; Jiang, Q.; Wan, Y.; Qu, X.; Yu, Z. A wearable self-powered fire warning e-textile enabled by aramid nanofibers/MXene/silver nanowires aerogel fiber for fire protection used in firefighting clothing. Chem. Eng. J. 2023 , 460 , 141661..

Li, T.; Mao, Z.; Du, J.; Song, Z. Structure and nanomechanics of ppta-cnt composite fiber: a molecular dynamics study. Nanomaterials 2022 , 12 , 3136..

Wang, Y.; Feng, T.; Piao, J.; Ren, J.; Ou, M.; Wang, Y.; Lian, R.; Cui, J.; Guan, H.; Jiao, C.; Chen, X. Surface modification of epichlorohydrin-modified aramid nanofibers using ionic liquid to improve the fire safety and tensile strength of cotton fabrics. Polym. Adv. Technol. 2022 , 33 , 4302−4316..

Cao, K.; Siepermann, C. P.; Yang, M.; Waas, A. M.; Kotov, N. A.; Thouless, M. D.; Arruda, E. M. Reactive aramid nanostructures as high-performance polymeric building blocks for advanced composites. Adv. Funct. Mater. 2013 , 23 , 2072−2080..

Kuang, Q.; Zhang, D.; Yu, J. C.; Chang, Y. W.; Yue, M.; Hou, Y.; Yang, M. Towa rd record-high stiffness in polyurethane nanocomposites using aramid nanofibers. J. Phys. Chem. C 2015 , 119 , 27467−27477..

[Cheng, Q.; Liu, Y.; Lyu, J.; Lu, Q.; Zhang, X.; Song, W. 3D printing-directed auxetic Kevlar aerogel architectures with multiple functionalization options. J. Mater. Chem. A 2020, 8 , 14243-14253..

Zhu, J.; Yang, M.; Emre, A.; Bahng, J. H.; Xu, L.; Yeom, J.; Yeom, B.; Kim, Y.; Johnson, K.; Green, P.; Kotov, N. A. Branched aramid nanofibers. Angew. Chem. Int. Ed. 2017 , 56 , 11744−11748..

Han, Z. M.; Hou, Y.; Liu, H. C.; Guan, Q. F.; Yang, H.-B.; Yang, K. P.; Yin, C. H.; Ling, Z. C.; Zhao, Y. X.; Xia, J.; Zhu, Y.; Wu, H.; Whishant, K.; Kotov, N. A.; Yu, S. H. Fast and massive production of aramid nanofibers via molecule intercalation. J. Am. Chem. Soc. 2025 , 147 , 7939−7949..

Morse, P. M. Diatomic molecules according to the wave mechanics. ii. vibrational levels. Phys. Rev. 1929 , 34 , 57−64..

Li, L. S.; Alla rd, L. F.; Bigelow, W. C. On the morphology of aromatic polyamide fibers (Kevlar, Kevlar-49, and PRD-49). J. Macromol. Sci. Part B-Phys. 1983 , 22 , 269−290..

Chabi, S.; Dikin, D. A.; Yin, J.; Percec, S.; Ren, F. Structure-mechanical property relations of skin-core regions of poly(p-phenylene terephthalamide) single fiber. Sci Rep 2019 , 9 , 740..

Graham, J. F.; McCague, C.; Warren, O. L.; Norton, P. R. Spatially resolved nanomechanical properties of Kevlar® fibers. Polymer 2000 , 41 , 4761−4764..

Dobb, M. G.; Johnson, D. J.; Saville, B. P. Supramolecular structure of a high-modulus polyaromatic fiber (Kevlar 49). J. Polym. Sci. 1977 , 15 , 2201−2211..

Roenbeck, M. R.; Sandoz-Rosado, E. J.; Cline, J.; Wu, V.; Moy, P.; Afshari, M.; Reichert, D.; Lustig, S. R.; Strawhecker, K. E. Probing the internal structures of Kevlar® fibers and their impacts on mechanical performance. Polymer 2017 , 128 , 200−210..

Wang, B.; Mao, Z.; Li, D.; Zhang, K.; Zhou, C.; Ren, M.; Li, T. Multiscale ins ights into the stretching behavior of Kevlar fiber. Comput. Mater. Sci. 2020 , 185 , 109957..

Kim, J. H.; Heckert, N. A.; Mates, S. P.; Seppala, J. E.; McDonough, W. G.; Davis, C. S.; Rice, K. D.; Holmes, G. A. Effect of fiber gripping method on the single fiber tensile test: II. Comparison of fiber gripping materials and loading rates. J. Mater. Sci. 2015 , 50 , 2049−2060..

Chen, R.; Luo, C.; Yang, X. Propagation of dislocations and stress transmission in poly(p-phenylene terephthalamide) (PPTA). Macromolecules 2025 , 58 , 3160−3167..

O’Connor, T. C.; Robbins, M. O. Chain ends and the ultimate strength of polyethylene fibers. ACS Macro Lett. 2016 , 5 , 263−267..

Mercer, B.; Zywicz, E.; Papadopoulos, P. A molecular dynamics-based analysis of the influence of strain-rate and temperature on the mechanical strength of PPTA crystallites. Polymer 2017 , 129 , 92−104..

Mercer, B.; Zywicz, E.; Papadopoulos, P. Molecular dynamics modeling of PPTA crystallite mechanical properties in the presence of defects. Polymer 2017 , 114 , 329−347..

Shim, V. P. W.; Lim, C. T.; Foo, K. J. Dynamic mechanical properties of fabric armour. Int. J. Impact Eng. 2001 , 25 , 1−15..

Rao, Y.; Waddon, A. J.; Farris, R. J. Structure–property relation in poly( p -phenylene terephthalamide) (PPTA) fibers. Polymer 2001 , 42 , 5937−5946..

Chowdhury, S. C.; Gillespie, J. W. A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar® crystal. Comput. Mater. Sci. 2018 , 148 , 286−300..

Sheu, S.-Y.; Yang, D.-Y.; Selzle, H. L.; Schlag, E. W. Energetics of hydrogen bonds in peptides. Proc. Natl. Acad. Sci. U. S. A. 2003 , 100 , 12683−12687..

Winetrout, J. J.; Kanhaiya, K.; Kemppainen, J.; in ‘t Veld, P. J.; Sachdeva, G.; Pandey, R.; Damirchi, B.; van Duin, A.; Odegard, G. M.; Heinz, H. Implementing reactivity in molecular dynamics simulations with harmonic force fields. Nat. Commun. 2024 , 15 , 7945..

Cobeña-Reyes, J.; Yang, Q.; Stober, S. T.; Burns, A. B.; Martini, A. Probabilistic approach to low strain rate atomistic simulations of ultimate tensile strength of polymer crystals. J. Chem. Theory Comput. 2023 , 19 , 6326−6331..

Jang, C. W.; Mullinax, J. W.; Kang, J. H.; Palmieri, F. L.; Hudson, T. B.; Lawson, J. W. Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation. Polym. Eng. Sci. 2022 , 62 , 3952−3963..

Liu, L.; Miao, C.; Song, D.; Shi, J.; Liu, W. A reactive molecular dynamics simulation of the atomic oxygen impact on poly(p-phenylene-terephthalamide). Comput. Mater. Sci. 2023 , 228 , 112341..

Lustig, S. R.; Andzelm, J. W.; Wetzel, E. D. Highly thermostable dynamic structures of polyaramid two-dimensional polymers. Macromolecules 2021 , 54 , 1291−1303..

Liu, L.; Zhou, J.; Shi, J.; Miao, C. The mechanical anisotropy and failure mechanism of poly(p-phenylene terephthalamide) using machine learning molecular dyn amics simulations. Macromolecules 2024 , 57 , 6941−6953..

Yang, H. L.; Zhou, M.; Li, B.; Pei, H. W.; Sun, Y. W.; Lu, Z. Y.; Sun, Z. Y. Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations. J. Chem. Phys. 2023 , 159 , 224901..

Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions. J. Chem. Theory Comput. 2019 , 15 , 1652−1671..

[Aprà, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V.; Aquino, F. W.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Becca, J. C.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauët, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; Dunning, T. H.; Dupuis, M.; Dyall, K. G.; Fann, G. I.; Fischer, S. A.; Fonari, A.; Früchtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Götz, A. W.; Hammond, J.; Helms, V.; Hermes, E. D.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jónsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Konkov, V.; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R . D.; Littlefield, R. J.; Logsdail, A. J.; Lopata, K.; Ma, W.; Marenich, A. V.; Martin del Campo, J.; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nakajima, T.; Nascimento, D. R.; Nichols, J. A.; Nichols, P. J.; Nieplocha, J.; Otero-de-la-Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Schatz, G. C.; Shelton, W. A.; Silverstein, D. W.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G. S.; Tipparaju, V.; Truhlar, D. G.; Tsemekhman, K.; Van Voorhis, T.; Vázquez-Mayagoitia, Á.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatzis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Woliński, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J. NWChem: past, present, and future. J. Chem. Phys . 2020, 152 , 184102..

Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: fast, flexible, and free. J. Comput. Chem. 2005 , 26 , 1701−1718..

Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J. Chem. Theory Comput. 2008 , 4 , 435−447..

[Torres-Sánchez, A. Examining the mechanical equilibrium of microscopic stresses in molecular simulations. Phys. Rev. Lett . 2015, 114 , 258102..

Vanegas, J. M.; Torres-Sánchez, A.; Arroyo, M. Importance of force decomposition for local stress calculations in biomembrane molecular simulations. J. Chem. Theory Comput. 2014 , 10 , 691−702..

Xu, D.; Lu, Y. Y.; Luo, C. F. Shape accuracy and residual stress distribution of nano-molded semicrystalline polymer: a simulation study. Chinese J. Polym. Sci. 2022 , 40 , 642−650..

Liu, J.; Cheng, S. Z. D.; Geil, P. H. Morphology and crystal structure in single crystals of poly( p -phenylene terephthalamide) prepared by melt polymerization. Polymer 1996 , 37 , 1413−1430..

Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual molecular dynamics. J. Mol. Graph. 1996 , 14 , 33−38..

Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 2007 , 126 , 014101..

Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984 , 81 , 3684−3690..

Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A linear constraint solver for molecular simulations. J. Comput. Chem. 1997 , 18 , 1463−1472..

Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N·log(N) method for Ewald sums in large systems. J. Chem. Phys. 1993 , 98 , 10089−10092..

Bloom, J. W. G.; Wheeler, S. E. Taking the aromaticity out of aromatic interactions. Angew. Chem. Int. Ed. 2011 , 50 , 7847−7849..

[Grimme, S. Do Special Noncovalent π – π stacking interactions really exist. Angew. Chem. Int. Ed . 2008, 47 , 3430-3434..

[Argon, A. S. The physics of deformation and fracture of polymers . Cambridge University Press: Cambridge; New York, 2013 p. 511..

Luzar, A. Effect of environment on hydrogen bond dynamics in liquid water. Phys. Rev. Lett. 1996 , 76 , 928−931..

Luzar, A.; Chandler, D. Hydrogen-bond kinetics in liquid water. Nature 1996 , 379 , 55−57..

Feng, Y.; Ning, N.; Zhang, L.; Tian, M.; Zou, H.; Mi, J. Evolution of conductive network and properties of nanorod/polymer composite under tensile strain. J. Chem. Phys. 2013 , 139 , 024903..

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

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

DOI：10.1007/s10118-025-3462-z

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