Modelling of glasses as nuclear waste forms

This proposal addresses the pressing need to find suitable methods to safely encapsulate nuclear waste. This is required in order to make the nuclear industry sustainable and is also necessary for the environmental reasons due to large amount of legacy waste already accumulated. We model new types of glasses as encapsulation matrices and perform state-of-the-art molecular dynamics simulations to understand the stability of glasses and their suitability for long-term encapsulation of nuclear waste.

We calculate several important properties of novel glass compositions including the activation energy for crystallization and phase separation as well as structure. We compare our results with the structural and thermodynamic experiments performed by our US partners. This will enable us to gain atomistic understanding of what governs stability of glasses at the microscopic level and predict their long-term performance.

Our proposal will have general positive impact on large academic community involved in glass research and in research aimed to solve the problem of nuclear waste encapsulation. We will provide fundamental understanding of the processes involved in glass stability, self-diffusion mechanisms and structure. These are key areas of modern glass research.

Our results will be important for large industries and governmental agencies involved in nuclear industry and nuclear waste encapsulation such as National Decommissioning Authority and National Nuclear Laboratory in the UK and Department of Energy and several National Laboratories (e.g., PNNL) in the USA. We will provide fundamental understanding of what important factors are involved in the stability of glasses as waste forms and the stability is affected by different chemical species and structure. This enable the industry to better understand, design and optimise the use of future waste form glasses. This will positively impact on the competitiveness of the UK and USA economy and environment and will have an associated positive societal impact.

We request to employ a post-doctoral research associate who will be extensively trained in modeling techniques, data processing and analysis. These skills will be important in future career of our post-doctoral colleague.