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Phys Chem Chem Phys. 2014 Aug 14;16(30):16039-48. doi: 10.1039/c4cp01555j.

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

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  • 1State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China. caodp@mail.buct.edu.cn.

Abstract

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.

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