2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Multiscale Modeling of Polymer-Grafted Nanoparticles

G.D. Smith
University of Utah, US

nanoparticles, polymers, multiscale modeling

Realization of the potential of novel materials and devices that take advantage of the unique properties of nanoparticles and/or synergy between nanoparticles and other materials necessitates improved control of the aggregation of nanoparticles in environments that include organic solvents, water, polymer matrices, liquid crystals and biological systems. Grafting of polymer chains to the surface of nanoparticles is a convenient and robust method for both controlling nanoparticle interactions and functionalizing nanoparticles. Our goal is to gain fundamental understanding of the interactions between polymer-grafted nanoparticles and to predict and control their self-assembly in a wide variety of environments utilizing multiscale simulation tools. Our multiscale simulation approach is based on employing the most suitable simulation methodology for each time and length scale. In this approach coarser-grained methodologies are parameterized to capture the physics revealed by simulations carried out using finer-scale methods, with experimental validation playing a central role at each level of modeling. I will present a brief overview of the many polymer-grafted nanoparticle systems we are currently investigating and will present, in detail, application of our multiscale simulation tools to the self-assembly of polymer-modified C60 fullerenes and carbon nanotubes in aqueous solution.

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Nanotech 2007 Conference Program Abstract


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