Jump to main content
Jump to site search

Issue 35, 2018
Previous Article Next Article

Mechanisms of reinforcement in polymer nanocomposites

Author affiliations

Abstract

Coarse-grained molecular dynamics simulations are used to elucidate molecular mechanisms responsible for different mechanical behaviours of elastomers containing spherical particles with different volume fractions. We observe that different filler volume fractions result in qualitatively different responses of the polymer nanocomposite to tensile strain. At relatively low filler volume fraction a yield drop appears in the stress–strain curve. As the filler volume fraction increases there is a reduction in the rate of plastic hardening, becoming plastic softening at sufficiently high filler volume fraction. We demonstrate that these behaviours are a result of the network formed by the polymer chains and filler particles. We identify three distinct molecular structural motifs between polymer and filler particles whose relative prevalence varies with the filler volume fraction and as the system is dynamically strained. We show how this evolution in molecular structure is directly linked to the observed mechanical response.

Graphical abstract: Mechanisms of reinforcement in polymer nanocomposites

Back to tab navigation

Supplementary files

Publication details

The article was received on 23 May 2018, accepted on 19 Jul 2018 and first published on 31 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03281E
Citation: Phys. Chem. Chem. Phys., 2018,20, 23085-23094
  • Open access: Creative Commons BY license
  •   Request permissions

    Mechanisms of reinforcement in polymer nanocomposites

    N. Molinari, A. P. Sutton and A. A. Mostofi, Phys. Chem. Chem. Phys., 2018, 20, 23085
    DOI: 10.1039/C8CP03281E

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements