Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide)Fibers:An All-atom Molecular Dynamics Simulation
简介：This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation,stress transmission,and mechani-cal properties in poly(p-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 and interchain slippage contribute to the yield of fibers together.This work provides theoretical guidance for the design and manufacturing of high-performance fibers.展开
学者：JiaWanRanChenChuan-FuLuoXiao-NiuYang
关键词：molecular dynamic simulationPoly(p-phenylene terephthalamide)fibermechanical propertyHydrogen bond
在线出版日期：2026-04-03 （网站首发日期）
