Multiscale modeling of the effect of waviness and agglomeration of CNTs on the elastic properties of nanocomposites

A. R. Alian, Sami El-Borgi, S. A. Meguid

Research output: Contribution to journalArticle

32 Citations (Scopus)


In this paper, a multiscale model, based on molecular dynamics (MD) simulations and micromechanics modeling technique, was developed to determine the effect of waviness and agglomeration of CNTs on the bulk elastic properties of nanoreinforced epoxy composites. The predictions of most existing multiscale models overestimated the elastic properties of nanocomposites. We believe this difference is attributed to the unrealistic assumption that CNTs are straight reinforcements, which is contrary to the experimental findings. We overcame this limitation by using more realistic wavy CNTs. Representative volume elements (RVEs) reinforced with single and bundles of wavy CNTs were developed to study the effect of waviness, agglomeration, and orientation of CNTs on the bulk properties of the nanocomposite considered. CNTs with different curvatures ranging from straight to severely curved were modeled. Our results reveal that waviness and agglomeration of CNTs limit their reinforcement effects. The predictions of the proposed multiscale model are in very good agreement with existing experimental findings, verifying its validity and reliability.

Original languageEnglish
Pages (from-to)195-204
Number of pages10
JournalComputational Materials Science
Publication statusPublished - 1 May 2016



  • Agglomeration
  • Micromechanics
  • Molecular dynamics
  • Nanocomposites
  • Waviness

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this