Power, A.J.; Remediakis, I.N.; Harmandaris, V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles. Polymers2021, 13, 541.
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.
Power, A.J.; Remediakis, I.N.; Harmandaris, V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles. Polymers2021, 13, 541.
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.
Abstract
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 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. 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.
Keywords
molecular dynamics simulations; gold; nanoparticles; core-shell; grafted; structural and dynamical properties of polymers; polyethylene
Subject
Chemistry and Materials Science, Polymers and Plastics
Copyright:
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.
