A molecular dynamics study of cyclodextrin nanosponge models

Highly crosslinked polymeric networks formed by cyclodextrins (CD) have recently been shown to be highly versatile nanosponge systems, being for instance very efficient both for drug delivery and for pollutants removal. Here we report some molecular simulation results for dry and hydrated CD nanosponge models aimed to study their swelling behavior. We also report simulation results about the water mobility in these systems in terms of the calculated diffusion coefficient of ‘‘free’’ and of ‘‘bound’’ water molecules confined within the nanosponge cavities. Furthermore, we also suggest the presence of surface-constrained water molecules temporarily bound to the network surface but eventually set free in the bulk.