Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00054 : Structure and dynamics of solvent-free polymer grafted nanoparticles: A computational study
Author:
The structure and dynamics of solvent-free polymer-grafted
nanoparticles have been investigated using molecular dynamics
simulations. A basic coarse-grained model was used, where the
nanoparticle is represented as a single smooth particle with bead-
spring polymer chains attached to it. Motivated by the recent
advances in nanoparticle ionic materials and nanoparticle organic
hybrid materials, we use our model to explore the behavior of
these systems over a wide range of parameters and gain insights of
their structure and transport properties. In particular, we find
that the chain length variation can change the softness of the
nanoparticles, so for short chains the system exhibits rich
structural characteristics while for long chains display (dilute)
liquid-like characteristics. Additionally, we find that by
increasing the softness of the particles the structural relaxation
of the system becomes less sensitive to temperature variation,
indicating a change from the hard-spheres to soft particles. The
results confirm the experimental observations that changing the
chain length the system can display behavior that spans from
glasses to liquids.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.54
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