Interface characterization of Epoxy resin nanocomposites: A molecular dynamics approach

In polymer nanocomposites, the interface region between the matrix and the fillers has been identified as a key interaction region that strongly determines the properties of the final material. Determining its structure is crucial from several points of view, from modeling (i.e., properties prediction) to materials science (i.e., understanding properties/structure relationships). In the presented paper, a method for characterizing the interface region of polymer nanocomposites is described using molecular dynamics (MD) simulations. In particular, the structure of the polymer within the interface region together with its dimension in terms of thickness were analyzed through density profiles. Epoxy resin nanocomposites based on diglycidyl ether of bisphenol A (DGEBA) were studied using this approach, and the interface region with triple walled carbon nanotubes (TWCNT) and carbon fibers (CF) was characterized. The effect of carbon nanotube diameter, type of hardener, and effect of epoxy resin cross-linking degree on interface thickness were analyzed using MD models. From this analysis no general rule on the effect of these parameters on the interface thickness could be established, since in some cases overlapping effects between the analyzed parameters were observed, and each specific case needs to be analyzed independently in detail. Results show that the diameter has an impact on interface thickness, but this effect is affected by the cross-linking degree of the epoxy resin. The type of hardener also has a certain influence on the interface thickness