Issue 38, 2021

Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations

Abstract

Fully understanding the mechanism by which nanoparticles (NPs) strengthen polymer matrices is crucial for fabricating high-performance polymer nanocomposites (PNCs). Herein, coarse-grained molecular dynamics simulations were adopted to explicitly investigate the reinforcing effect of a NP network. Our results revealed that increasing the NP–NP interactions induced the self-assembly of NPs into a three-dimensional (3D) network that reinforced the polymer matrix. The reinforcing mechanism of NP–NP interactions was quite different from that of NP–polymer interactions. The latter promoted the orientation of polymer chains to transfer the external stress, while the former distributed the stress throughout the NP network. This work revealed the mechanism by which the NP network reinforced the polymer matrix at the molecular level and also provided guidelines for developing high performance PNCs via interfacial modification.

Graphical abstract: Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
11 Jul 2021
Accepted
27 Aug 2021
First published
28 Aug 2021

Phys. Chem. Chem. Phys., 2021,23, 21797-21807

Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations

X. Li, Z. Li, J. Shen, Z. Zheng and J. Liu, Phys. Chem. Chem. Phys., 2021, 23, 21797 DOI: 10.1039/D1CP03153H

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