Correlations between mechanical, structural, and dynamical properties of polymer nanocomposites

A. Kutvonen, G. Rossi, T. Ala-Nissilä

Research output: Contribution to journalArticleScientificpeer-review

27 Citations (Scopus)
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We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is clearly correlated to structural quantities, such as the filler loading, the surface area of the polymer-filler interface, and the network structure. Additionally, we find that small fillers, of the size of the polymer monomers, are the most effective at reinforcing the matrix by surrounding the polymer chains and maximizing the number of strong polymer-filler interactions. Such a structural configuration is correlated to a dynamical feature, namely, the minimization of the relative mobility of the fillers with respect to the polymer matrix.
Original languageEnglish
Article number041803
Pages (from-to)1-6
JournalPhysical Review E
Issue number4
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed


  • diffusion
  • mechanical properties
  • polymer nanocomposite


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