Modeling Techniques for Determination of Mechanical Properties of Polymer Nanocomposites

A review of modeling techniques for predicting the mechanical behavior of polymer nanocomposites is presented. A detailed discussion of Computational Chemistry and Computational Mechanics modeling techniques is given. The specific molecular-based and continuumbased modeling approaches are described in terms of assumptions and theory. The approaches discussed are Ab initio simulations, Molecular Dynamics, Monte Carlo, Analytical Micromechanics, Computational Micromechanics, Finite Element Method, and Boundary Element Method. In addition to the discussion of the methods, specific results from recent studies are presented and compared. From these results, the general focus of current polymer nanocomposite modeling studies is summarized.