Quantum dots are small ligand-protected chunks of semiconductors which have diameters ranging from 2 to 100 nanometers. Because of their small size, their properties are quite different from those of the bulk semiconductor. In particular, due to quantum confinement, their band gap is larger and the band gap increases as the diameter decreases. In solution, the chunks must be protected by legends in order to prevent agglomeration. Modeling the properties of quantum dots is very helpful in understanding and interpreting experimental results. Efficient parallelization of molecular dynamics software forms a cornerstone of simulation modeling of nanoparticles as it allows for simulation of larger space domain over longer periods of time. The software methodology improvements aimed at increasing computational efficiency on large HPC clusters undertakes as part of this research project aim to achieve this goal.

Industry Partner(s):Atomic Works

PI & Academic Institution:Ian Hamilton, Wilfrid Laurier University

# of HQPs: 2

Focus Areas/Industry Sector: Advanced Manufacturing

Platforms: BGQ, LMS

Technology: Modelling and Simulation