Gas Barrier Properties of Multilayer Polymer–Clay Nanocomposite Films: A Multiscale Simulation Approach

Abstract

The paper discusses the development of a multiscale computational model for predicting the permeability of multilayer protective films consisting of multiple polymeric and hybrid layers containing clay minerals as fillers. The presented approach combines three levels of computation: continuous, full atomic, and quantitative structure–property correlations (QSPR). Oxygen and water are chosen as penetrant molecules. The main predictions are made using the continuum model, which takes into account the real scales of films and nanoparticles. It is shown that reliable predictions of the permeability coefficients can be obtained for oxygen molecules, which is not always possible for water. The latter requires the refinement of existing QSPR methods and interatomic interaction potentials for the atomistic level of calculations. Nevertheless, we show that the maximum effect on permeability reduction from the addition of clay fillers to the hybrid layer can be achieved by using nanoparticles with large aspect ratios and a high degree of orientational order. In addition, the use of the hybrid layer should be combined with the use of polymer layers with minimal oxygen and water permeability. The constructed model can be used to improve the properties of protective coatings for food and drug storage and to regulate the gas permeability of polymeric materials.