Modular-based multiscale modeling on viscoelasticity of polymer nanocomposites

Ying Li*, Zeliang Liu, Zheng Jia, Wing Kam Liu, Saad M. Aldousari, Hassan S. Hedia, Saeed A. Asiri

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

4 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)187-201
Number of pages15
JournalComputational Mechanics
Volume59
Issue number2
DOIs
StatePublished - Feb 1 2017

Keywords

  • Finite element analysis
  • Material design
  • Molecular dynamics
  • Multiscale modeling
  • Polymer nanocomposites
  • Viscoelasticity

ASJC Scopus subject areas

  • Computational Mechanics
  • Ocean Engineering
  • Mechanical Engineering
  • Computational Theory and Mathematics
  • Computational Mathematics
  • Applied Mathematics

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