The Hammond research group uses a combination of computational modeling and experimental characterization to study materials that have energy applications. This includes adsorption, transport, separations, and catalysis using zeolite-like materials for both “traditional” and “renewable” fuels (such as biomass-derived molecules) as well as radiation damage to materials in nuclear reactors (some in fission reactors, but primarily in experimental fusion reactors and plasma devices).
Our primary aim is to use computational techniques in tandem with experiments to achieve a better understanding of the underlying physical and chemical processes involved. This might mean direct investigation of a reaction or diffusion mechanism, or it may involve a series of calculations that, when viewed as a whole, paint a picture of the process from the atomic scale all the way up to entire device.
The truly inspiring aspect of computational materials science and catalysis research is an atomic-scale understanding of physical and chemical processes that is impossible using purely experimental means. Simulations also provide feedback as to what the next set of experiments should be; similarly, that set of experiments often provides a direction for the next set of simulations, and so on.