Computational Modeling of Nanocomposite Structures

The overall goal of the project is to provide a computational based multi-scale approach to realize the projected extra-ordinary properties of the nanotube-reinforced composites in structural applications of interest to the United States Army. To achieve this goal it is proposed to develop and demonstrate methods that can link atomic scale variations within a meso or macroscopic domain with a strong two-way coupling. The proposed study seeks to develop computational methods based on sound physics and theoretical underpinnings to effectively model the structure-property-processing relationships in nanoscale systems that are inherently separated by scales of many orders of magnitude. The proposed methods account for the effect of nanotube length, diameter, chirality, and orientation distribution on the thermal, mechanical and impact properties of the carbon nanotube-reinforced polymeric composites. During Phase I of the proposed research, the theoretical models and computational approaches will be investigated, and the feasibility of the developed models will be assessed in light of existing numerical and experimental data. In Phase II of this research, numerical implementation of the computational models developed in Phase I will be carried out and the utility of the developed software in the analysis of nanocomposites and nanomaterials of different kinds will be demonstrated.