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

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 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 function

SUBMITTER: Power AJ 

PROVIDER: S-EPMC7918087 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature