Multiscale Modeling of Growth and Properties of Nanoparticle-Based Materials

We have used multiscale simulation methods to study the self-assembly of nanoscale components and investigated the properties of clusters and materials formed. Quantum, Molecular Dynamics, and Monte Carlo simulations are performed to understand the nanoscale forces which drive the self-assembly, disassembly process and how these forces can be tuned to get the desired properties of the self-assembled materials.