Working Paper Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 5 December 2020 / Approved: 7 December 2020 / Online: 7 December 2020 (09:27:17 CET)

How to cite: Power, A.J.; Remediakis, I.N.; Harmandaris, V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Metal Nanoparticles. Preprints 2020, 2020120131 Power, A.J.; Remediakis, I.N.; Harmandaris, V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Metal Nanoparticles. Preprints 2020, 2020120131

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.

Subject Areas

molecular dynamics simulations; gold; nanoparticles; core-shell; grafted; structural and dynamical properties of polymers; polyethylene

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