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Author Eskandari Nasrabad, Afshin ♦ Coalson, Rob D. ♦ Jasnow, David ♦ Zilman, Anton
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ NANOSCIENCE AND NANOTECHNOLOGY ♦ ABUNDANCE ♦ CONCENTRATION RATIO ♦ EXPERIMENTAL DATA ♦ GRAFT POLYMERS ♦ MOLECULAR DYNAMICS METHOD ♦ NANOPARTICLES ♦ POLYMERIZATION ♦ SELF-CONSISTENT FIELD ♦ SIMULATION ♦ SURFACES
Abstract Polymer-nanoparticle composites are a promising new class of materials for creation of controllable nano-patterned surfaces and nanopores. We use coarse-grained molecular dynamics simulations augmented with analytical theory to study the structural transitions of surface grafted polymer layers (brushes) induced by infiltration of nanoparticles that are attracted to the polymers in the layer. We systematically compare two different polymer brush geometries: one where the polymer chains are grafted to a planar surface and the other where the chains are grafted to the inside of a cylindrical nanochannel. We perform a comprehensive study of the effects of the material parameters such as the polymer chain length, chain grafting density, nanoparticle size, strength of attraction between nanoparticles and polymer monomers, and, in the case of the cylindrically grafted brush, the radius of the cylinder. We find a very general behavioral motif for all geometries and parameter values: the height of the polymer brush is non-monotonic in the nanoparticle concentration in solution. As the nanoparticle concentration increases, the brush height first decreases and after passing through a minimum value begins to increase, resulting in the swelling of the nanoparticle infused brush. These morphological features may be useful for devising tunable “smart” nano-devices whose effective dimensions can be reversibly and precisely adjusted by changing the nanoparticle concentration in solution. The results of approximate Self-Consistent Field Theory (SCFT) calculations, applicable in the regime of strong brush stretching, are compared to the simulation results. The SCFT calculations are found to be qualitatively, even semi-quantitatively, accurate when applied within their intended regime of validity, and provide a useful and efficient tool for modeling such materials.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-08-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 6


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