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Article

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles

1
Department of Mathematics and Applied Mathematics, University of Crete, GR-71409 Heraklion, Crete, Greece
2
Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110 Heraklion, Crete, Greece
3
Department of Materials Science and Technology, University of Crete, GR-71003 Heraklion, Crete, Greece
4
Institute of Electronic Structure and Laser, (IESL), Foundation for Research and Technology Hellas (FORTH), GR-71110 Heraklion, Crete, Greece
5
Computation-Based Science and Technology Research Center, The Cyprus Institute, Nicosia 2121, Cyprus
*
Authors to whom correspondence should be addressed.
Academic Editors: Argyrios Karatrantos and Martin Kroger
Polymers 2021, 13(4), 541; https://doi.org/10.3390/polym13040541
Received: 30 November 2020 / Revised: 7 February 2021 / Accepted: 8 February 2021 / Published: 12 February 2021
(This article belongs to the Special Issue Modeling and Simulation of Polymer Nanocomposites)
Metal nanoparticles are used to modify/enhance the properties of a polymer matrix for a broad range of applications in bio-nanotechnology. Here, we study the properties of polymer/gold nanoparticle (NP) nanocomposites through atomistic molecular dynamics, MD, simulations. We probe the structural, conformational and dynamical properties of polymer chains at the vicinity of a gold (Au) NP and a functionalized (core/shell) Au NP, and compare them against the behavior of bulk polyethylene (PE). The bare Au NPs were constructed via a systematic methodology starting from ab-initio calculations and an atomistic Wulff construction algorithm resulting in the crystal shape with the minimum surface energy. For the functionalized NPs the interactions between gold atoms and chemically adsorbed functional groups change their shape. As a model polymer matrix we consider polyethylene of different molecular lengths, from the oligomer to unentangled Rouse like systems. The PE/Au interaction is parametrized via DFT calculations. By computing the different properties the concept of the interface, and the interphase as well, in polymer nanocomposites with metal NPs are critically examined. Results concerning polymer density profiles, bond order parameter, segmental and terminal dynamics show clearly that the size of the interface/interphase, depends on the actual property under study. In addition, the anchored polymeric chains change the behavior/properties, and especially the chain density profile and the dynamics, of the polymer chain at the vicinity of the Au NP. View Full-Text
Keywords: molecular dynamics simulations; gold; nanoparticles; core-shell; grafted; structural and dynamical properties of polymers; polyethylene molecular dynamics simulations; gold; nanoparticles; core-shell; grafted; structural and dynamical properties of polymers; polyethylene
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MDPI and ACS Style

Power, A.J.; Remediakis, I.N.; Harmandaris, V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles. Polymers 2021, 13, 541. https://doi.org/10.3390/polym13040541

AMA Style

Power AJ, Remediakis IN, Harmandaris V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles. Polymers. 2021; 13(4):541. https://doi.org/10.3390/polym13040541

Chicago/Turabian Style

Power, Albert J., Ioannis N. Remediakis, and Vagelis Harmandaris. 2021. "Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles" Polymers 13, no. 4: 541. https://doi.org/10.3390/polym13040541

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