We develop and apply advanced atomistic molecular dynamics and Monte Carlo methods to study the behavior of materials. Our focus is on gaining an understanding of how chemical composition and structure controls thermodynamic and transport properties of fluids and solids. Using this information, we work with experimental groups to develop new materials that are useful in a wide range of applications.
We are working on several projects, including:
- Environmentally Applied Refrigerant Technology Hub (EARTH): This is an NSF-sponsored Engineering Research Center that aims to tackle critical scientific, engineering, workforce, and policy issues related to the future of refrigeration and air conditioning (RAC).
- NSF-sponsored EFRI project on separation of refrigerants using ionic liquids.
- Thermophysical and transport properties of ionic liquids. We use simulations to predict and understand the properties of ionic liquids, with applications in separations, catalysis, energy storage, desalination, and absorptive cooling.
- Simulating energetic ionic materials, developing predictive force fields from ab initio calculations and studying degradation processes in solid propellants. This work is supported by the Air Force Office of Scientific Research.
- Studying the thermophysical and transport properties of high-temperature molten salts, for use in next-generation molten salt nuclear reactors. This work is part of the MSEE EFRC supported by the Department of Energy.
- Developing and maintaining a powerful Monte Carlo code called Cassandra. This work is supported by the National Science Foundation.
- We are part of the DOE-sponsored EFRC “Breakthrough Electrolytes for Energy Storage” (BEES). In this project, we are developing new electrolytes based on deep eutectic solvents, with applications in energy storage / flow batteries.