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:
- Molecular design of new ionic liquids for separation of hydrofluorocarbons and rare earth elements.
- 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.
- Conducting simulations of electrolytes for advanced battery storage technologies as part of the Joint Center for Energy Storage Research. This work is supported by the Department of Energy.
- 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.
- Using simulations to investigate the properties of deep eutectic solvents, with applications in energy storage / flow batteries. This work is supported by the Department of Energy BEES EFRC.