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Prediction of quasistatic constitutive equations of moisture-absorbed epoxy polymers using atomistic simulations
Extreme Mechanics Letters ( IF 4.7 ) Pub Date : 2020-09-18 , DOI: 10.1016/j.eml.2020.100983
Hyungbum Park , Seunghwa Yang , Jangwoo Han , Maenghyo Cho

The quasistatic constitutive equations of moisture-absorbed epoxy polymers were predicted from molecular dynamics (MD) simulations based on the Argon theory and cooperative model to overcome the timescale limitation of classical MD simulations. A nonlinear degradation of the elasto-plastic mechanical behavior corresponding to moisture uptake, which arose from the involvement of water molecules on the accommodation of deformation, was identified and reflected in the proposed method to derive the quasistatic deformation behaviors. The influence of the moisture uptake on the glass transition temperature (Tg) was also evaluated by the Kelly–Bueche equation to determine the uncertainty of the Tg predicted by typical MD cooling-down simulations. It was revealed that the one-dimensional constitutive equations constructed by contemporary methods exhibited a severe stress reduction in stress–strain relations after the 8 wt% moisture content. The proposed method can provide a means to construct a multiscale model while considering changes in the mechanical properties according to the microstructural variation from polymer–solvent interactions.



中文翻译:

利用原子模拟预测吸湿环氧聚合物的准静态本构方程

通过基于Argon理论和合作模型的分子动力学(MD)模拟,预测了水分吸收型环氧聚合物的准静态本构方程,克服了传统MD模拟的时间尺度限制。识别并归因于水分子参与变形调节而引起的吸湿所引起的弹塑性力学行为的非线性退化,并反映在所提出的拟静态变形行为中。水分吸收对玻璃化转变温度的影响(ŤG)还通过Kelly–Bueche方程进行了评估,以确定 ŤG由典型的MD冷却模拟预测。结果表明,当水分含量为8 wt%后,用现代方法构造的一维本构方程显示出应力-应变关系的严重降低。所提出的方法可以提供一种构建多尺度模型的方法,同时可以根据聚合物与溶剂相互作用的微观结构变化来考虑力学性能的变化。

更新日期:2020-09-25
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