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Keywords:

  • molecular dynamics;
  • nanocomposites;
  • nanorod orientation;
  • orientation;
  • polymer brush;
  • simulations

Abstract

Coarse-grained molecular dynamics simulations are used to explore the spatial orientations and conformational transitions of nanorods (NRs) within semiflexible polymer brushes. The orientations of the NR clusters are controlled by the competition between the entropy cost for NRs infiltrated into the polymer brushes and the attractive energy between NRs and polymer brushes. By reducing the grafting density or enhancing the number of NRs, the NR cluster experiences an orientation transition from the vertical direction to the horizontal direction. The semiflexible polymer brushes are regarded as the soft confinements for the NRs, and the soft confinements can induce the formation of the NR aggregation under the effect of the depletion attractions. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013