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Tailoring the dispersion of nanoparticles and the mechanical behavior of polymer nanocomposites by designing chain architecture

Abstract

The structure-property relationship of polymer nanocomposites (PNCs) has been extensively investigated, but less effort has been devoted to studying the effect of chain architectures. Herein, through coarse-grained molecular dynamics simulation, we build six different chain architectures such as linear, branch-2 (with two side chains), brach-4 (with four side chains), branch-10 (with ten side chains), star-4 (with four arms) and star-6 (with six arms), by fixing the molecular weight per chain. First, we examine the effect of interfacial interaction between polymer and nanoparticles (NPs) ε_np on the dispersion of NPs, by calculating the radial distribution function between NPs, the second virial coefficient and the average number of neighbor fillers. We observe a non-monotonic change of the NP dispersion as a function of ε_np for all PNCs with different chain architectures, indicating the optimal dispersion of NPs at moderate ε_np. Meanwhile, we find that the star-6, branch-4 and linear chains promote the best dispersion of NPs at moderate ε_np, compared to other chain architectures. Then we investigate the strain hardening behavior and chain orientation of these PNCs under uniaxial tension. We find that the star-6 chains demonstrate the relatively most remarkable reinforced mechanical behavior of PNCs. Furthermore, we probe the effect of end-functionalization of polymer chains with different architectures on the dispersion of NPs, by comparing to the case without any functionalization. We find that the introduction of the end-functionalization benefits the most for the high degree of chain branching to promote the dispersion of NPs. Meanwhile, we observe that when the tensile strain is small, the branch-4 structure shows the relatively improved mechanical properties, however, when the tensile strain is large, the star-6 and branch-10 structures display the best mechanical properties, and the end-functionalization evidently improves the mechanical properties of PNCs. Our simulation results provide guidelines to tailor the dispersion of NPs and the mechanical properties of PNCs, by taking advantage of the chain architecture and its end-functionalization strategy.

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Publication details

The article was received on 11 Sep 2017, accepted on 14 Nov 2017 and first published on 14 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06199D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Tailoring the dispersion of nanoparticles and the mechanical behavior of polymer nanocomposites by designing chain architecture

    G. Hou, W. Tao, J. liu, Y. Gao, L. Zhang and Y. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06199D

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