Multiscale Modeling of Polymer Nano-Composites

In recent years, polymer nano-composites (PNCs) have increasingly gained more attention due to their improved mechanical, barrier, thermal, optical, electrical and biodegradable properties in comparison with the conventional micro-composites or pristine polymers. With a modest addition of nanoparticles (usually less than 5wt. %), PNCs offer a wide range of improvements in moduli, strength, heat resistance, biodegradability, as well as decrease in gas permeability and flammability. Although PNCs offer enormous opportunities to design novel material systems, development of an effective numerical modeling approach to predict their properties based on their complex multi-phase and multiscale structure is still at an early stage. In this research, I have focused on establishing a computational framework to predict the mechanical properties of PNC. I have developed a microstructure inspired material model based on a statistical technique to reconstruct the microstructure of polymer nanocomposite. The model was able to successfully predict the material behavior obtained experimentally.