Modular-based multiscale modeling on viscoelasticity of polymer nanocomposites

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• 作者：Ying Li ; Zeliang Liu ; Zheng Jia ; Wing Kam Liu ; Saad M. Aldousari…
• 关键词：Polymer nanocomposites ; Multiscale modeling ; Viscoelasticity ; Material design ; Finite element analysis ; Molecular dynamics
• 刊名：Computational Mechanics
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：59
• 期：2
• 页码：187-201
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Theoretical and Applied Mechanics; Computational Science and Engineering; Classical and Continuum Physics;
• 出版者：Springer Berlin Heidelberg
• ISSN：1432-0924
• 卷排序：59

文摘

Polymer nanocomposites have been envisioned as advanced materials for improving the mechanical performance of neat polymers used in aerospace, petrochemical, environment and energy industries. With the filler size approaching the nanoscale, composite materials tend to demonstrate remarkable thermomechanical properties, even with addition of a small amount of fillers. These observations confront the classical composite theories and are usually attributed to the high surface-area-to-volume-ratio of the fillers, which can introduce strong nanoscale interfacial effect and relevant long-range perturbation on polymer chain dynamics. Despite decades of research aimed at understanding interfacial effect and improving the mechanical performance of composite materials, it is not currently possible to accurately predict the mechanical properties of polymer nanocomposites directly from their molecular constituents. To overcome this challenge, different theoretical, experimental and computational schemes will be used to uncover the key physical mechanisms at the relevant spatial and temporal scales for predicting and tuning constitutive behaviors in silico, thereby establishing a bottom-up virtual design principle to achieve unprecedented mechanical performance of nanocomposites. A modular-based multiscale modeling approach for viscoelasticity of polymer nanocomposites has been proposed and discussed in this study, including four modules: (A) neat polymer toolbox; (B) interphase toolbox; (C) microstructural toolbox and (D) homogenization toolbox. Integrating these modules together, macroscopic viscoelasticity of polymer nanocomposites could be directly predicted from their molecular constituents. This will maximize the computational ability to design novel polymer composites with advanced performance. More importantly, elucidating the viscoelasticity of polymer nanocomposites through fundamental studies is a critical step to generate an integrated computational material engineering principle for discovering and manufacturing new composites with transformative impact on aerospace, automobile, petrochemical industries.