Structure and dynamics of a polymer-nanoparticle composite: Effect of nanoparticle size and volume fraction

Valerio Sorichetti; Virginie Hugouvieux; Walter Kob

doi:10.1021/acs.macromol.8b00840

paper

Structure and dynamics of a polymer-nanoparticle composite: Effect of nanoparticle size and volume fraction

arXiv:1804.06993 · doi:10.1021/acs.macromol.8b00840

Abstract

We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size ( $σ_{N}$ ) smaller than the polymer radius of gyration $R_{g}$ . We find that if $σ_{N}$ is larger than the monomer size the polymers swell, while smaller NPs cause chain contraction. The diffusion coefficient of polymer chains ( $D_{p}$ ) and NPs ( $D_{N}$ ) decreases if the volume fraction $ϕ_{N}$ is increased. The decrease of $D_{p}$ can be well described in terms of a confinement parameter, while $D_{N}$ shows a more complex dependence on $σ_{N}$ , which results from an interplay between energetic and entropic effects. When $ϕ_{N}$ exceeds a $σ_{N}$ -dependent value, the NPs are no longer well dispersed and $D_{N}$ and $D_{p}$ increase if $ϕ_{N}$ is increased.

Structure and dynamics of a polymer-nanoparticle composite: Effect of nanoparticle size and volume fraction

Abstract

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