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首页> 外文期刊>Journal of Materials Engineering and Performance >Filament-Level Modeling of Aramid-Based High-Performance Structural Materials
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Filament-Level Modeling of Aramid-Based High-Performance Structural Materials

机译：基于芳纶的高性能结构材料的细丝级建模

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Molecular statics and molecular dynamics are employed to study the effects of various microstructural and topological defects (e.g., chain ends, axial chain misalignment, inorganic solvent impurities, and sheet stacking faults) on the strength, ductility, and stiffness of p-phenylene terephthalamide (PPTA) fibers/filaments. These fibers can be considered as prototypes for advanced high strength/high-stiffness fibers like Kevlar, Twaron, New Star, etc. While modeling these fibers, it was taken into account that they are essentially crystalline materials consisting of stacks of sheets, with each sheet containing an array of nearly parallel hydrogen-bonded molecules/chains. The inter-sheet bonding, on the other hand, was considered as mainly being of van der Waals or p-electron character. The effects of various deviations of the PPTA fiber structure from that of the perfectly crystalline structure (i.e., microstructural/topological defects) on the material's mechanical properties are then considered. The results obtained show that while the presence of these defects decreases all the mechanical properties of PPTA fibers, specific properties display an increased level of sensitivity to the presence of certain defects. For example, longitudinal tensile properties are found to be most sensitive to the presence of chain ends, in-sheet transverse properties to the presence of chain misalignments, while cross-sheet transverse properties are found to be most affected by the presence of sheet stacking faults.
机译：利用分子静力学和分子动力学研究了各种微结构和拓扑缺陷（例如，链端，轴向链未对准，无机溶剂杂质和薄片堆积缺陷）对对苯二甲酰对苯二甲酰胺的强度，延展性和刚度的影响（ PPTA）纤维/细丝。这些纤维可以被认为是高级高强度/高刚度纤维（如凯夫拉尔纤维，Twaron纤维，New Star纤维等）的原型。在对这些纤维进行建模时，考虑到它们实质上是由片状叠层组成的结晶材料，每层均包含几乎平行的氢键分子/链阵列的薄片。另一方面，认为片间键合主要具有范德华或p电子特性。然后考虑PPTA纤维结构与完美结晶结构的各种偏差（即微观结构/拓扑缺陷）对材料机械性能的影响。获得的结果表明，尽管这些缺陷的存在降低了PPTA纤维的所有机械性能，但特定的性能显示出对某些缺陷的敏感性提高了。例如，发现纵向拉伸性能对链端的存在最敏感，片内横向性能对链错位的存在最敏感，而跨片横向性能受纸张堆垛层错的影响最大。

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