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Polymers 2016, 8(9), 270; doi:10.3390/polym8090270

Tuning the Mechanical Properties of Polymer Nanocomposites Filled with Grafted Nanoparticles by Varying the Grafted Chain Length and Flexibility

1,2
,
1,2,3
,
1,2,3,* , 1,2,3
and
1,2,3,4,*
1
Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
2
Beijing Engineering Research Center of Advanced Elastomers, Beijing 100029, China
3
Engineering Research Center of Elastomer Materials on Energy Conservation and Resources, Ministry of Education, Beijing 100029, China
4
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Alexander Böker
Received: 20 May 2016 / Revised: 30 June 2016 / Accepted: 19 July 2016 / Published: 25 August 2016

Abstract

By employing coarse-grained molecular dynamics simulation, we simulate the spatial organization of the polymer-grafted nanoparticles (NPs) in homopolymer matrix and the resulting mechanical performance, by particularly regulating the grafted chain length and flexibility. The morphologies ranging from the agglomerate, cylinder, sheet, and string to full dispersion are observed, by gradually increasing the grafted chain length. The radial distribution function and the total interaction energy between NPs are calculated. Meanwhile, the stress–strain behavior of each morphology and the morphological evolution during the uniaxial tension are simulated. In particular, the sheet structure exhibits the best mechanical reinforcement compared to other morphologies. In addition, the change of the grafted chain flexibility to semi-flexibility leads to the variation of the morphology. We also find that at long grafted chain length, the stress–strain behavior of the system with the semi-flexible grafted chain begins to exceed that of the system with the flexible grafted chain, attributed to the physical inter-locking interaction between the matrix and grafted polymer chains. A similar transition trend is as well found in the presence of the interfacial chemical couplings between grafted and matrix polymer chains. In general, this work is expected to help to design and fabricate high performance polymer nanocomposites filled with grafted NPs with excellent and controllable mechanical properties. View Full-Text
Keywords: self-assembly; polymer-grafted NPs; polymer nanocomposites self-assembly; polymer-grafted NPs; polymer nanocomposites
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wang, Z.; Zheng, Z.; Liu, J.; Wu, Y.; Zhang, L. Tuning the Mechanical Properties of Polymer Nanocomposites Filled with Grafted Nanoparticles by Varying the Grafted Chain Length and Flexibility. Polymers 2016, 8, 270.

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