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Title: Dynamics of micelle-nanoparticle systems undergoing shear. A coarse-grained molecular dynamics approach

Recent experimental work has shown that polymeric micelles can template nanoparticles via interstitial sites in shear-ordered micelle solutions. In the current study, we report simulation results based on a coarse-grained molecular dynamics (CGMD) model of a solvent/polymer/nanoparticle system. Our results demonstrate the importance of polymer concentration and the micelle corona length in 2D shear-ordering of neat block copolymer solutions. Although our results do not show strong 3D ordering during shear, we find that cessation of shear allows the system to relax into a 3D configuration of greater order than without shear. It is further shown that this post-shear relaxation is strongly dependent on the length of the micelle corona. For the first time, we demonstrate the presence and importance of a flow disturbance surrounding micelles in simple shear flow at moderate Péclet numbers. This disturbance is similar to what is observed around simulated star polymers and ellipsoids. The extent of the flow disturbance increases as expected with a longer micelle corona length. It is further suggested that without proper consideration of these dynamics, a stable nanoparticle configuration would be difficult to obtain.
 [1] ;  [2] ;  [1]
  1. Cornell Univ., Ithaca, NY (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1744-683X; KJ0401000
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Soft Matter; Journal Volume: 9; Journal Issue: 43
Royal Society of Chemistry
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org:
Country of Publication:
United States
77 NANOSCIENCE AND NANOTECHNOLOGY block copolymer micelle; nanoparticle; coarse-grained molecular dynamics