Issue 35, 2018

Mechanisms of reinforcement in polymer nanocomposites


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

Supplementary files

Article information

Article type
23 May 2018
19 Jul 2018
First published
31 Aug 2018
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2018,20, 23085-23094

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

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