Multiscale Modeling of Nanoreinforced Composites

Abstract

In this chapter, we present different multiscale modeling techniques to determine the elastic and interfacial properties of carbon nanotube (CNT)-reinforced polymer composites. The elastic properties of CNT-reinforced composite (hereinafter the "nanocomposite") are obtained in a two-step approach. First, at the nanoscale level, molecular dynamics (MD) and atomistic-based continuum (ABC) techniques are used to determine the effective elastic properties of a representative volume element (RVE) that is comprised of a nanofiller and its immediate surrounding. Second, at the microscale level, several micromechanics models and hybrid Monte Carlo finite-element (FE) simulations are used to determine the bulk properties of nanocomposite. The interfacial properties are determined through pullout test using MD and ABC techniques. The effect of length, diameter, agglomeration, waviness, defects, and orientation of CNTs on the elastic and interfacial properties of nanocomposites is also investigated. The development of multiscale modeling and the proper selection of simulation parameters are discussed in detail. The results of several studies are presented and compared to show the inherited limitations in each technique.