Welcome to the Computational Material Discovery Group

Our group strives to discover more energy-efficient nanoporous materials using state-of-the-art molecular simulation techniques for various energy-related applications. In particular, we are interested in the applications highlighted as follows:

  • Separation applications including, but not limited to, carbon capture, water desalination, and natural gas purifications.
  • Energy storage applications including, but not limited to, natural gas storage and heat pumps.
  • Catalysis.

Recently, nanoporous materials (e.g., zeolites, metal-organic frameworks, graphene-based materials, etc.) have drawn considerable attention in the scientific community due to their great promises in energy applications. To accelerate the development of novel materials, our group applies and develops computational approaches to study a large number of possible materials at an atomic level. (more details can be found here)