Multiscale Computational Chemistry of Heavy Elements

We couple electronic structure methods (e.g., density functional theory - DFT) and molecular  dynamics (MD) simulations to probe complex processes where hierarchical mechanisms dominate experimental observation. Examples include: sorption and deposition of metal ions on surfaces and the migration of solutes through liquid:liquid interfaces.

Two core projects exist in the group: 1) probing the behavior of toxic metal ions in the environment (funded by DOE), and 2) understanding the mechanisms of solute migration in multiphase systems (funded by DOE and NSF).  The general research approach is to utilize DFT cluster calculations to obtain static, molecular-scale information, then to perform MD simulations to observe dynamic, time-dependent, information at longer length and time scales.  Often, we use these methods synergistically such that the DFT studies inform the MD work, and vice versa, such that consistency is obtained in the computational approach. Our group has recently developed the ForceFit program which allows us to fit classical interatomic potentials from our ab-initio data, allowing us to perform MD simulations on previously unexplored systems.

Students within the group get a strong foundation in quantum chemistry, learn how to use and program electronic structure codes, gain experience in classical molecular dynamics, and are exposed to a broad range of chemical problems that have a significant impact in our day-to-day lives.