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

Academic Institution:Wilfrid Laurier University

Academic Researcher: Ian Hamilton

Focus Areas: Advanced Manufacturing

Platforms: Parallel CPU