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首页> 外文期刊>Polymer: The International Journal for the Science and Technology of Polymers >Investigating structure property relations of poly ( p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations
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Investigating structure property relations of poly ( p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations

机译:通过反应性分子动力学模拟研究聚( P - 白内苯甲酰苯甲酰苯甲酰苯甲酰苯甲酰苯甲酰苯甲酰苯甲酰苯甲酰苯甲酸酯的结构性质

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摘要

We modeled poly(p-phenylene terephthalamide) (PPTA) fibers in realistic size and structure and used Molecular Dynamics (MD) simulations with the ReaxFF reactive force field to investigate response to tensile deformation at extreme values. We constructed PPTA fibers in three forms: fully crystalline, fully unordered and core-shell structured with core and shell regions consisting of unordered and crystalline chains. The tensile deformation applied quasi-statically up to 15% strain. We calculated the average tensile modulus of fully unordered and crystalline fibers as 192?GPa and 289?GPa, indicating that crystallinity significantly increases this modulus. We introduced defects in the form of nitrogen vacancies with densities up to 5% and formulated an empirical equation to predict tensile modulus of the fiber based on defect density and crystallinity of the fiber. During the simulation, we observed domains in the crystalline region of fibers and failure of fibers started with breaking of chains located at these domain boundaries. As such, in this paper we present the first realistic-scale fully reactive molecular dynamics simulations of structure and failure in high performance fibers.
机译:我们以现实的规模和结构模拟聚(对苯基对苯二酰胺)(PPTA)纤维,并使用Mexff反应力场使用分子动力学(MD)模拟,以研究在极值下对拉伸变形的响应。我们以三种形式构建了PPTA纤维:完全结晶,完全无序和核心 - 壳体,其构成有核心和壳体区域,由无序和结晶链组成。拉伸变形施用准静态高达15%的菌株。我们计算了完全无序和结晶纤维的平均拉伸模量为192μlα和289°?GPA,表明结晶度显着增加该模量。我们以高达5%的密度介绍了氮空位形式的缺陷,并配制了基于纤维的缺陷密度和结晶度的纤维的拉伸模量来预测纤维的抗拉模量。在模拟期间,我们观察到纤维晶体区域中的结构域,并且纤维的失效开始于位于这些畴边界处的链中断。因此,在本文中,我们在高性能纤维中介绍了第一个现实规模的结构和故障的完全反应性分子动力学模拟。

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