Local Elastic Constants For Epoxy-Nanotube Composites From Molecular Dynamics Simulation

摘要

A method from molecular dynamics simulation is developed for determining local elastic constants of an epoxy/nanotube composite. The local values of C_(11), C_(33), K_(12), and K_(13) elastic constants are calculated for an epoxy/nanotube composite as a function of radial distance from the nanotube. While the results possess a significant amount of statistical uncertainty resulting from both the numerical analysis and the molecular fluctuations during the simulation, the following observations can be made. If the size of the region around the nanotube is increased from shells of 1A to 6A in thickness, then the scatter in the data reduces enough to observe trends. All the elastic constants determined are at a minimum 20A from the center of the nanotube. The C_(11), C_(33), and K_(12) follow similar trends as a function of radial distance from the nanotube. The K_(13) decreases greater distances from the nanotube and becomes negative which may be a symptom of the statistical averaging.