Propagation of Dislocations and Stress Transmission in Poly(p-phenylene terephthalamide) (PPTA)

IF 5.1 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2025-03-14 DOI:10.1021/acs.macromol.5c0019310.1021/acs.macromol.5c00193

Ran Chen, Chuanfu Luo* and Xiaoniu Yang*,

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Abstract

Dislocations play a crucial role in determining the deformation of materials yet are still rarely explored in polymers. Employing all-atom molecular dynamics simulations, we directly analyzed the unique structure of quasi-1D dislocations in poly(p-phenylene terephthalamide) (PPTA) induced by an external force, which is drastically different from those in metals. The propagation of dislocations in polymer fibers occurs in two distinct stages: the slow internal propagation and the subsequent rapid extension at chain ends. All results reveal that the ultimate strength of polymer fibers is determined by dislocations rather than breaking chemical bonds. The relationship between stress transmission and dislocation propagation reveals that dislocations are caused by localized motion processes, necessitating a specific stress level to overcome the energy barrier associated with dislocations. The unique nature of dislocations in polymers transcends specific material categories, offering universally applicable insights, as verified by poly(p-phenylene terephthalamide) (PPTA), polyethylene (PE), and polyamide (PA6). Our results provide an in-depth understanding of the dislocation kinetics in polymers.

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.