Chapter 3 - Multiscale molecular modeling of clay-polymer nanocomposites

A current challenge of physical, chemical, and engineering sciences is to develop computational tools for predicting structure and properties of complex materials from the knowledge of a few input parameters. Accordingly, in this Chapter, we present a multiscale molecular simulation protocol for predicting morphologies and properties of nanostructured polymer systems and we apply it to three examples of industrial relevance. In this chapter we will discuss a new strategy of study of many polymer/clay nanocomposites using multiscale molecular modeling (atomistic, mesoscale and finite element calculations) for the prediction of morphological, thermophysical, mechanical and transport properties, and for the development of theories and model for polymer nanocomposites.