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.
Research highlights
With the success in the determination of internanoparticle forces by MD simulation, we further investigated the effects of nanoparticle surface and dynamic interaction process on such interactions. We identified that the fluctuation of surface atomic density and dynamic interaction process can affect significantly the interaction forces between nanoparticles. Such complicated force behaviour is one of the key factors responsible for the complicated assembly behaviour of nanoparticles leading to different functional properties
Future plans and directions
Understanding the formation, behaviours and performance of nanoparticles is a great challenge for scientists and researchers worldwide.
Computational methods that bridge MD and GD simulations will play a very important role in this area. Future work is under way to study the interaction forces of various shapes of nanoparticles and under different conditions, as well as the coupling between MD and GD for the study of nanoparticle systems.
