Nanoparticle diffusion in polymer nanocomposites

Jagannathan T. Kalathi, Umi Yamamoto, Kenneth S. Schweizer, Gary S. Grest, Sanat K. Kumar

Research output: Contribution to journalArticlepeer-review

Abstract

Large-scale molecular dynamics simulations show that nanoparticle (NP) diffusivity in weakly interacting mixtures of NPs and polymer melts has two very different classes of behavior depending on their size. NP relaxation times and their diffusivities are completely described by the local, Rouse dynamics of the polymer chains for NPs smaller than the polymer entanglement mesh size. The motion of larger NPs, which are comparable to the entanglement mesh size, is significantly slowed by chain entanglements, and is not describable by the Stokes-Einstein relationship. Our results are in essentially quantitative agreement with a force-level generalized Langevin equation theory for all the NP sizes and chain lengths explored, and imply that for these lightly entangled systems, activated NP hopping is not important.

Original languageEnglish (US)
Article number108301
JournalPhysical review letters
Volume112
Issue number10
DOIs
StatePublished - Mar 12 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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