We are an academic research group that applies atomistic simulation methods to design and engineer materials and minerals relevant to fundamental and technological issues.
Our aims include the characterization of the structure, defect chemistry and thermodynamics of condense phases, their properties and their behaviour when in contact with the surrounding environments.
This involves interdisciplinary research including chemistry, physics, materials science, mineralogy and geochemistry.
The development of alternative sources and the improvement of the energy conversion technologies are therefore desirable. Thermoelectric (TE) devices convert waste heat into electrical energy and can provide supplemental energy. TE generation is limited by the low energy conversion efficiency which depends on the design of the device, on the operating temperatures and on the thermoelectric figure of merit of the material. We combine carbon nanotechnology with current promising TE oxide materials to enhance their TE performance.
Future generations of nuclear reactors will demand increased performance from structural materials in the reactor core due to increased temperature and neutron bombardment. The capacity for structural materials to resist and recover from radiation can be assessed using collision cascade simulations, which allow the analysis of radiation damage events at a timescale that is not currently possible via experimental methods. Of particular interest are nanostructures featuring a large number of grain boundaries and surfaces which can act as sinks for the annihilation of radiation-induced defects.
In all processes involving contaminants, gasses and pollutants at mineral interfaces, the molecular level interactions between adsorbants and adsorbates are key factors controlling their fate. We use a combination of quantum and potential based methods to evaluate minerals surface composition and gain atom-level insights into the factors controlling the interaction of adsorbants and geosorbents.
Ceria is typically used for ‘clean air’ catalytic converter technologies and energy generation technologies based on Solid Oxide Fuel Cells because of its ability to capture, store and release oxygen. However ceria is the same material that has the potential to be used as a nanomedicine. We apply computational technique to study the surface chemistry and reactivity of nanoceria within the biological media.