Prof. Bao's research focuses on the atomic to continuum scale understanding of heat transport. His work involves computational simulations that demand high-performance computing. This includes first-principles simulations, molecular dynamics, Boltzmann transport equations, and continuum scale modeling. This university level HPC helps the faculty members to save a lot of efforts of the faculty and students from maintaining the individual pieces of computational clusters. HPC is also more cost-effective to reduce idle computational hours.
Since first accessed HPC in Oct 2013, Prof. Bao and his group ran quite a few large molecular dynamics and first-principles calculations. This helped him to publish 3 journal papers and 1 conference paper. Especially, it helped Prof. Bao to investigate heat transfer in a novel mono layer 2D material, silicene. This structure has a hexagonal lattice like graphene. Through first-principles simulation and molecular dynamics, Prof. Bao’s group and his collaborators proved that the thermal conductivity of silicene is less than 1/10 of bulk silicon, which is much lower than expected. The papers have been published on Physical Review B and Applied Physics Letters.