Investigation of hygroscopic and mechanical properties of nanoclay/epoxy system: Molecular dynamics simulations and experiments

In this study, the moisture related hygroscopic characteristics and mechanical properties of polymer–clay nanocomposites (PCNs) were investigated using molecular dynamics (MD) simulations and experiments as a function of the weight fraction of nanoclay. The hygroscopic and mechanical properties including the moisture saturation amount, moisture diffusivity, work of adhesion, and elastic modulus of the PCNs were studied using MD simulations and compared to experimental results as a function of the nanoclay content. It was demonstrated that the proposed MD simulation technique can be successfully used for the prediction of the effects of the nanoclay on the moisture diffusion characteristics as well as mechanical improvements of PCNs. It is expected that the simulation technique applied in this work can be widely used to evaluate the performances of nanocomposite materials.