Modeling Nanocomposites for Molecular Dynamics (MD) Simulations

The minimum energy configuration for Molecular Dynamics (MD) simulations is found for a carbon nanotube (CNT)/polymer composite that is modeled using the Tersoff-Brenner and Reactive Empirical Bond Order(REBO)/Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) interatomic potentials. The Tersoff-Brenner potential is used to model C-C bonding and the REBO/AIREBO for non- bonding interactions. Using polyethylene (PE) monomers, the appropriate bonding coefficients are identified for a stable, low energy nanocomposite.
The original document contains color images.