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 potential functions and parameters as well as the interaction forces of nanoparticles. Based on the interaction forces of nanoparticles, GD will be used to investigate the packing, self-assembling and performance of nanoparticles.
