Energy Systems and Materials Simulation

The Energy Systems and Materials Simulation Group at WVU is dedicated to increasing the industrial utility of science-based models of chemical and electrochemical systems. We develop physics-based continuum-level thermodynamic and kinetic models for technologies such as solid oxide fuel cells, carbon capture and other chemical systems; we also develop statistical methods that enable the use of these models at industrial scales. The multi-scale methods we develop draw on data generated by experiment as well as atomistic and quantum calculations.