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Simulations of Filled Polymers on Multiple Length Scales

Published online by Cambridge University Press:  21 March 2011

Francis W. Starr  and
Sharon C. Glotzer
Francis W. Starr
Affiliation:
Polymers Division and Center for Theoretical and Computational Materials Science, National Institute of Standards and Technology, Gaithersburg, MD 20899
Sharon C. Glotzer
Affiliation:
Polymers Division and Center for Theoretical and Computational Materials Science, National Institute of Standards and Technology, Gaithersburg, MD 20899
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Abstract

We present simulation results of the effect of nanoscopic and micron-sized fillers on the structure, dynamics and mechanical properties of polymer melts and blends. At the smallest length scales, we use molecular dynamics simulations to study the effect of a single nano-filler on the structure and dynamics of the surrounding melt. We find a tendency for polymer chains to be elongated and flattened near the filler surface. Additionally, the simulations show that the dynamics of the polymers can be dramatically altered by the choice of polymer-filler interactions. We use time-dependent Ginzburg-Landau simulations to model the mesoscale phase-separation of an ultra-thin blend film in the presence of an immobilized filler particle. These simulations show the influence of filler particles on the mesoscale blend structure when one component of the blend preferentially wets the filler. Finally, we present some preliminary finite element calculations used to predict the effect of mesoscale structure on macroscopic ultrathin film mechanical properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 661: Symposium KK – Filled & Nanocomposite Polymer Materials , 2000 , KK4.1
Copyright
Copyright © Materials Research Society 2001

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