Molecular dynamics study of the polymer clay nanocomposites (PCNs): Elastic constants and basal spacing predictions

Micromechanical approaches seem to be limited in the prediction of polymer nanocomposite properties, since the active molecular interactions between nanofillers and polymer matrix as well as those between nanofillers themselves, are far from being explicitly taken into consideration. The molecular interactions between nanofillers and polymer matrix lead to the so-called interphase region, where polymer chains mobility is reduced in the vicinity of nanofillers interface. Many assumptions are made on this interphase region to incorporate implicitly nanofillers/polymer interactions in micromechanical models. Experimental characterizations of this interphase and the confined interlayer polymer in the intercalated structure are not available to date. In this work, we have used isothermal–isostress (NσT) molecular dynamics simulation to predict the isothermal elastic constants of nylon-6 clay nanocomposites in the case of intercalated structure. The effect of the number of monomers in the nylon-6 chains on the basal spacing is evaluated. Isothermal bulk modulus is determined via isothermal–isobaric (NPT) molecular dynamics simulation. We also provide through this work an insight into molecular interactions in intercalated nylon-6 clay nanocomposites.