粘弹性
聚丁二烯
材料科学
动态力学分析
分子动力学
流变仪
动态模量
粘度
撕裂
剪切模量
聚合物
变形(气象学)
复合材料
计算化学
化学
共聚物
作者
Sadollah Ebrahimi,Marc Meunier,Armand Soldera
出处
期刊:Polymer Testing
[Elsevier]
日期:2022-07-01
卷期号:111: 107585-107585
被引量:5
标识
DOI:10.1016/j.polymertesting.2022.107585
摘要
Dynamical mechanical analysis (DMA) is an experimental technique to characterize the viscoelastic behavior of thermoplastic polymers versus the frequency, temperature, etc. However, from an atomistic simulation viewpoint, DMA has not been much investigated. In this study we propose to fill this gap. Dynamical and mechanical properties of polymers have thus been investigated using atomistic simulation to characterize the viscoelastic response of 1,4-Polybutadiene (PBD), an important synthetic rubber. For this, the dynamic moduli of the 1,4-Polybutadiene (PBD) at different regimes have been analyzed considering two different methods using molecular dynamics simulations with GPU acceleration: one based on Green-Kubo expression, and the second one on calculating stress response in a cyclic deformation. The frequency-dependent complex shear modulus and dynamic viscosity of PBD have thus been reported. Our findings will aid future research in more accurate prediction of dynamical and mechanical properties of novel viscoelastic materials.
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