Title: Study and Design of Multifunctional Nanostructured Materials and complex molecules for Energy Applications
Speaker: Sofía Calero (TU/e, MSM)
Time: Oct. 8, 2020, 10:00–11:00
Location: Online (MS Teams)
On Sept. 1, we launched the Materials Simulation and Modelling Group (MSM) in the Department of Applied Physics. This group provides conceptual knowledge with the goal of achieving reductions in energy consumption and paving the way to develop a long-term research strategy to design and ‘invent’ materials. The group's research has three main branches: (1) Density Functional Theory based multiscale computer simulations with main focus on perovskite solar cells, (2) electronic structure 2D materials and (3) molecular simulations of porous materials and complex molecules. This presentation will focus on the latter branch, discussing the state of the art, current work, and what we envision in the short and long term. In particular, I will discuss force field development and high-performance methods for automatically calculating surface properties, as well as innovative approaches to assessing material stability and for identifying and designing high-performance multi-functional nanostructured materials.