Zeolites are vitally important materials used as catalysts and adsorbents in the processing or renewable, oil and gas. The origin of the unique behaviour of zeolites, whether as selective adsorbents or as catalysts for particular transformations. These two projects will explore the use of molecular simulations (chiefly molecular dynamics and Monte Carlo) and related virtual reality techniques to model reactions in zeolites and the catalytic mechanisms involved. New force fields will be derived and used to study zeolite reactivity and selectivity. Possibilities for bio-inspired additive and catalyst design will be explored by investigating possible analogies with natural enzymes.
The four-year project will involve substantial collaboration with the BP Group Research Departments in the UK and USA for their personal development and knowledge of the industry, and training in and use of Bristol University’s High-Performance Computing facilities.