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Updated: Oct 26, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
Nanoparticle diffusion in polymer melts in the presence of weak nanoparticle-monomer attractive interactions: A
1Department of Chemistry, University of Virginia, Charlottesville, Virginia 22901, USA.
Abstract:
Mode-coupling theory is developed and employed to compute the nanoparticle diffusion coefficient in polymer solutions. Theoretical results are compared with molecular dynamics simulation data for a similar model. The theory properly reproduces the simulated effects of the nanoparticle size, mass, and concentration on the nanoparticle diffusion coefficient. Within the mode-coupling theory framework, a microscopic interpretation of the nonmonotonic dependence of the diffusion coefficient on the nanoparticle concentration is given in terms of structural and dynamic effects. Both the size dependence and mass dependence of the diffusion coefficient indicate a pronounced breakdown of the Stokes-Einstein relation for the present model.
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