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.
Research highlights
MD simulation was applied to determine the interaction forces between two nanospheres (including van der Waals attraction, Born repulsion and electrostatic force). Various effects were examined such as nanospherical size, charge, surface roughness, and anisotropy. Further studies are underway to calculate the interactions between nanosphere and solid surface and to couple the calcualted inter-nanoparticle and nanoparticle-surface interaction forces into discrete element method.
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. While some success has been achieved, more efforts are needed and have been planned for further development.
