Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation.

  • Gao Y
  • Liu J
  • Shen J
 et al. 
  • 13


    Mendeley users who have this article in their library.
  • N/A


    Citations of this article.


A coarse-grained molecular dynamics simulation was used to investigate the stress-strain behavior of nanorod-filled polymer composites. The effects of the interfacial interaction, aspect ratio of fillers, filler functionalization, chemical couplings between the polymer and the filler and the filler loading on the mechanical reinforcement were explored. The results indicate that there exists an optimal nanorod volume fraction for elastomer reinforcement. The strong polymer-nanorod interaction enhances the reinforcement of polymer nanocomposites. Meanwhile, it is found that nanorods with longer length and smaller diameter, and the chemical functionalization of nanorods can help realize the efficient interfacial stress transfer. And excessive chemical couplings between polymers and nanorods are harmful to mechanical properties. An upturn in the modulus at large deformation is observed in the Mooney-Rivlin plot, attributed to the limited chain extensibility. Particularly, the medium polymer-nanorod interfacial strength and low nanorod volume loading will lead to better dispersion of nanorods. It is suggested that the reinforcement mechanism comes from the nanorod alignment and bond orientation, as well as from the limited extensibility of chain bridges at large deformation. In addition, an optimal nanorod volume fraction can also be explained by the strong polymer-nanorod network. Compared to glassy systems, the mechanism for the significantly enhanced reinforcement of rubbery systems is also demonstrated. In short, our simulation study of nanorod-induced mechanical reinforcement will provide a basic understanding of polymer reinforcement.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Yangyang Gao

  • Jun Liu

  • Jianxiang Shen

  • Liqun Zhang

  • Zhanhu Guo

  • Dapeng Cao

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free