Computational Energetics Lab

Nothing in life is to be feared. It is only to be understood. - Bertrand Russel.


Our lab's research activity focuses on fundamental energetic processes in nanoscale and biological materials and devices. Based on computational studies across multiscale and multiphysics, the goal is to make predictions for materials and integrated device systems in a board application landscape, to propose novel concepts by integrating biological inspiration and the cutting-edge nanotechnology.

We apply numerical methods and simulation tools in the our research. These techniques include quantum Monte-Carlo methods and density functional theory for electronic structures, Monte-Carlo and molecular dynamics for classical atomistic system, continuum modeling such as finite element and finite difference methods, and also coarse-grained models that bridge them.

We are pushing the limits of our theoretical and computational efforts to current crisis such as sustainable energy and environmental problems. Our research covers development of materials and devices to help energy harvesting, storage and transport, and saving. We are looking for efficient thermal management network, high-performance thermal and electrical transport grids, optimized materials for batteries and ultra-capacitors, photovoltaic and thermoelectric devices, tunable hydrogen storage materials. We are also interested in utilizing nanostructured network materials in environmental applications, including water treatment and air filtration.

For more details about our research, please visit our research page.