ABSTRACT
Polymer nanocomposites have attracted great attention as gas barrier materials due to their exceptional properties arising from the incorporation of nanoparticles. However, optimization and advancements of such kinds of materials can be achieved by a fundamental understanding of the structures and properties of nanocomposites on gas diffusion. This stage can be significantly smoothed through modeling or simulation tactics which aid to establish the relation between the material structure and attained enhancement in the barrier properties. Mathematical modeling is a potential tool to predict the barrier properties of polymer nanocomposites and compare them with the measured properties. Mathematical modeling studies are obliging in determining the different parameters which are influencing the diffusion properties. This chapter is an attempt to present the analytical models known to evaluate the effective diffusivity through a polymer nanocomposite. Various modeling methods based on mathematical simulation techniques that permit simulating the diffusion and measuring the effect of filler dispersion, shape, orientation, and spatial arrangement are also discussed.
