Advances in the atomistic modeling of nanomaterials

The properties of nanomaterials are of considerable interest for a variety of new and existing applications. One class of nanomaterials of particular interest for aviation and space exploration is nanocomposites because of their low weight and good mechanical properties. Nanocomposites include materials made with nanometer-scale fibers and particles mixed into polymeric, metallic, or ceramic matrices. Computational methods have played an important role in predicting how the interactions among nanocomposite components influence their properties and guiding experimental efforts to optimize their properties. Here, recent advancements in the capabilities of the many-body, reactive-empirical- bond-order class of potentials for use in atomistic, molecular dynamics simulations are reviewed. In addition, the application of these potentials to examining the chemical modification of nanocomposites and their components through ion-beam deposition is discussed.