Prediction of Young’s modulus : from effective clay clusters to polymer nanocomposites

This work aims to predict the properties of clay-polymer nanocomposites by a combination of molecular modelling and micromechanical model. The interface between clay and polymer matrix is considered when determining the effective size of clay clusters. The effective size of different clusters in nylon 6 and their Young's moduli are determined from molecular dynamics simulation. Then the clay-nylon 6 nanocomposite is considered as a multiphase composite and its Young's modulus is predicted by the rule-of-mixture method. Finally, it is demonstrated that the Young's moduli of nanocomposites with different fractions of effective clay clusters can be predicted