Publications

Dynamics of Polymer-Nanorod Nanocomposites

We investigate the topological constraints (entanglements) in polymer–nanorod nanocomposites in comparison to polymer melts using dissipative particle dynamics (DPD) polymer model simulations. We found that the DPD polymer model can accurately describe the explicit number of monomers between entanglements, Ne, in comparison to molecular dynamics simulations of the fully flexible Kremer–Grest model. We investigated polymer nanocomposites for the first time using an entangled DPD polymer model. We observe that the entanglement length decreases significantly with volume fraction of hexagonal nanorods. The decrease of Ne in the polymer melt with nanorods originates from polymer/nanorod entanglements, because the contour length of primitive path, Lpp, increases with the addition of nanorods, while the end-to-end vector distance of a polymer chain Ree is essentially unchanged in comparison to its value in polymer melts. Interaction between polymers and nanorods affects the dispersion of nanorods in the nanocomposites.

 

A. Karatrantos, R. J. Composto, K. I. Winey, N. Clarke*, Soft Matter, 9, 3877-3884, 2013.
Topological entanglement length in polymer melts and nanocomposites by a DPD polymer model."

 


 

 

Snapshot and cross-section (top right inset) of hexagonal nanorods simulated using dissipative particle dynamics simulations (polymer chains not shown).