Tìtulo: "Exploring phonon thermal transport in 2D materials with molecular dynamics simulations"

Prof. Luiz Felipe Cavalcanti Pereira

Departamento de Física - Centro de Ciências Exatas e da Terra - Universidade Federal do Rio Grande do Norte

Resumo: Graphene is a sheet of carbon atoms in an hexagonal arrangement with the thickness of a single atom.

Since its advent, several other 2D materials have been isolated such as boron nitride, borophene, phosphorene, silicene, and many others.  These 2D materials present unique physical properties not observed in their bulk counterparts. In particular, due to the confinement in low-dimensional systems, 2D materials present unusual heat transport properties which are still not completely understood. Nonetheless, understanding and controlling transport in novel 2D materials is a fundamental step for their application in future technologies. Today, besides the traditional theoretical and experimental approaches to probe nature's behavior, the scientific community can take an alternative approach which relies on computer simulations (or computational experiments). Molecular dynamics simulations are a powerful tool to investigate phonon heat transport at the nanoscale, providing detailed microscopic information on conditions very close to the actual experiments. Here, we discuss some of the details of equilibrium and non-equilibrium molecular dynamics simulations as well as present some of our recent results on the thermal transport characteristics of novel 2D materials.