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Issue 43, 2013
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Dynamics of micelle–nanoparticle systems undergoing shear: a coarse-grained molecular dynamics approach

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Abstract

Recent work has shown that polymeric micelles can template nanoparticles via interstitial sites in shear-ordered micelle solutions. In this work, we report 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 polymer 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.

Graphical abstract: Dynamics of micelle–nanoparticle systems undergoing shear: a coarse-grained molecular dynamics approach

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Publication details

The article was received on 14 Aug 2013, accepted on 05 Sep 2013 and first published on 06 Sep 2013


Article type: Paper
DOI: 10.1039/C3SM52194J
Citation: Soft Matter, 2013,9, 10294-10305
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    Dynamics of micelle–nanoparticle systems undergoing shear: a coarse-grained molecular dynamics approach

    B. A. Rolfe, J. Chun and Y. L. Joo, Soft Matter, 2013, 9, 10294
    DOI: 10.1039/C3SM52194J

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