Computational studies towards new energy storage systems

There is a global transition to new energy storage and conversion as the environmental impact of current technologies become evident. Although current technologies have already made an impact in the area, there is a growing need for new materials as well as a knowledge-driven design to ensure that optimal use is made of the resources available to us. Computer simulations can assist in these. Student projects in this area cover various applications - batteries, supercapacitors, fuel cells, electrode materials, electrolytes, solid-electrolyte interfaces, catalysts. In addition different comptutational methods can be applied or developed including equilibrium and nonequilibrium molecular dynamics simulation; classical, quantum and density functional theory methods and machine learning. Students with a background in physics, chemistry, mathematics, chemical engineering or computer science could contribute to our projects in this area.