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Designing the polymer nanocomposites with semi-interpenetrating or interpenetrating network structure: towards enhanced mechanical properties

Abstract

Using short polymer chains, through molecular dynamics simulation we design a well-dispersed nanoparticle (NP) network which is then incorporated with the polymer matrix. Firstly, we examine the effects of the dual-end grafted chains flexibility and density on the spatial distribution of this particular polymer nanocomposites system. By changing the interaction strength between the matrix polymer chains and the dual-end grafted ones in the semi-interpenetrating network system (NP network), we analyze the interpenetration state between the linear polymer matrix and the NP network via calculating the total interfacial interaction energy. Meantime, the uniaxial tensile stress-strain and orientation behavior influenced by the interaction strength between the matrix polymer and the grafted chains are investigated, both for the semi-interpenetrating network system and the interpenetrating network system (NP network and matrix network). Furthermore, for the interpenetrating network system we modulate the integrity of the NP network ranging from 0% to 100%, corresponding to the gradual transition of the dispersion morphology of the NPs from the aggregation state to the uniform dispersion state, to examine the effect of the NP network on the tensile mechanical behavior. Particularly, by simulating the dynamic shear process in the semi-interpenetrating network system, the composites exhibit a lower non-linear behavior (the famous Payne effect), a higher storage modulus and a lower tangent loss at large strain amplitude with an increasing NP network integrity. In general, our results could provide a new approach to the design of high performance polymer nanocomposites by taking advantage of the semi-interpenetrating or interpenetrating network reinforcing structure.

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Publication details

The article was received on 07 Mar 2017, accepted on 14 May 2017 and first published on 17 May 2017


Article type: Paper
DOI: 10.1039/C7CP01453H
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Designing the polymer nanocomposites with semi-interpenetrating or interpenetrating network structure: towards enhanced mechanical properties

    W. Wang, G. Hou, Z. zheng, L. Wang, J. liu, Y. Wu, L. zhang and A. Lyulin, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01453H

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