Interfacing molecular dynamic and granular dynamical simulations for nanoparticle systems
This project aims to develop a simulation model by bridging the gap between atomic-scale (MD) and particle-scale (GD) simulations and to explore the formation, interactions, behaviours and performance of nanoparticles without ignoring or incorrectly averaging the effects of their underlying molecular architectures. MD will be used to determine the interaction forces of nanoparticles which are then incorporated into GD simulations to investigate the packing, self-assembling and performance of nanoparticles.
