Simulation of Materials for Alternative Energy Applications

My research addresses the challenging yet vitally important materials science associated with alternative energy, specifically porous/catalytic materials and nuclear fusion/plasma-facing materials. Such materials research is inherently multidisciplinary, involving solid-state physics, chemistry, surface science, catalysis, and materials science. The impact is similarly broad, with potential effects on petrochemical separations, biomass conversion, catalytic processes, and nuclear energy production (both fission and fusion). This poster highlights my research on catalytic and nuclear materials, which uses both experimental and computational approaches. The first half, on catalytic materials, focuses on zeolites that are post-synthetically treated with ammonia to create base-catalytic sites. Specifically, we establish some spectroscopic “signatures” for nitrogen incorporation in zeolites that can be used as diagnostic criteria for the presence of nitrogen in the framework. The second half of the poster presents research into materials for nuclear fusion power applications, specifically for plasma-facing components in the divertor of tokamak reactors. This work uses atomistic and Monte Carlo simulation techniques to study the evolution of tungsten surfaces under plasma exposure.