(87h) Brownian Dynamics Simulations of Nanoparticle Dispersions in Polymer Solutions

Addition of nanosized particles to a polymer solution/matrix can lead to new and improved properties over conventional composites using larger filler particles. The quality of a composite material depends upon the degree of dispersion of the filler particles. The nanoparticles have a tendency to aggregate which negates any advantages associated with the nanosize. The available experimental procedures to quantify the nanoparticle dispersions are expensive and laborious [1]. Hence, we propose to solve these problems by studying the nanoparticle-polymer systems using computer simulations to find the factors that affect the nanoparticle dispersions in polymer solutions. In this work, we investigated systems of nanoparticles and polymer using Brownian dynamic simulations. The shape of the nanoparticles was considered to be spherical and the polymer architecture was modeled as bead rod chains. The degree of dispersion and agglomeration in the system were characterized by mean square displacement. The effects of various individual factors, including nanoparticle polymer interactions, polymer chain length, and relative volume fractions, on the dispersion of nanoparticles in the polymer matrix were analyzed and presented.

Reference:

1. J. B. Putman, ?Measuring Surface Roughness to Calculate Filler Dispersion in a Polymer Sample?, US patent reference 5974167.