Numerical analysis of 3D mass diffusion in random (nano) composite systems: Effects of polydispersity and intercalation on barrier properties

Nanocomposite systems show promise as barrier materials for a wide range of applications. However, the enhancement of barrier properties requires a better understanding of the relationship between the system structure and the desired properties. The aim of the present study is to discuss first the effect of fillers size polydispersity on gas barrier properties through a step-by-step approach based on three-dimensional finite element modeling (FEM). Secondly, dispersions of monodisperse and polydisperse stacks are investigated coupled with a sensitive study of interplatelet diffusion effect on the overall diffusivity considering a wide range of diffusion coefficient values in the interplatelet area. The specificity of the developed model is its ability to account for interplatelet diffusion for a large range of fillers dimensions.