(103d) Simulation of Gas Diffusion In Polymer Nanocomposites

ABSTRACT:  The effects
of nanoparticles on the rates of gas diffusion through glassy polymers were
studied by a combination of molecular dynamics and Monte Carlo techniques.  These techniques were used to overcome the
large amount of computational time required to obtain gas trajectories in the
diffusive regime for glassy systems. 
Polystyrene was simulated using molecular dynamics with a number of gas
molecules to obtain a probability profile of gas motion within the polymer
matrix at a range of temperatures above and below glass transition temperature.  These results were used in conjunction with
MD simulations to examine the types of gas particle motion as a function of these
temperatures.  The use of the a time
extending kinetic Monte Carlo allowed simulation of a sufficient time frame to
calculate gas motion in the diffusive regime.  We studied the effect of Fullerene
nanoparticles added to the polymer upon the gas diffusivity in such polymers.  These results will be discussed in this talk
along with a mechanistic explanation of our observations.