Recently, there has been a surge of interest, both in industrial and academic contexts, in polymer nanocomposites. The attractiveness of these materials are the extraordinary enhancements in properties that have been reported at very low particle loadings. One such intriguing observation has been the significant alteration of polymer barrier properties upon addition of nanoparticles, including effects which cannot be rationalized from a continuum level viewpoint. We work on the hypothesis that continuum-based models ignore the changes in local polymer properties in the vicinity of the fillers. We approach this problem by using a multiscale simulation methodology spanning the gap between atomistic and macroscopic length scales. Using such an approach, we predict the changes in barrier properties of polymer matrices upon the addition of nanofillers. Our studies examine the influence of a variety of physical parameters, including the polymer-particle sizes, their interactions and potential anisotropy of the fillers.

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