Modelling of glasses as nuclear waste forms

Lead Research Organisation: Queen Mary, University of London
Department Name: Physics


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.

Planned Impact

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.


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Cockrell C (2020) Pronounced structural crossover in water at supercritical pressures. in Journal of physics. Condensed matter : an Institute of Physics journal

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Diver A (2020) Radiation damage effects in amorphous zirconolite in Journal of Nuclear Materials

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Diver A (2020) Evolution of amorphous structure under irradiation: zircon case study. in Journal of physics. Condensed matter : an Institute of Physics journal

Description We have developed a new way to quantify radiation damage in glassy waste forms and have implemented this method in DL_POLY, the UK flagship molecular dynamics simulation code.
We have also generated novel glass structures in molecular dynamics simulations which are of interest to our partners in the US (this EPSRC grant is a collaborative NEUP project involving three US partners: University of Tennesse, University of California Davis and Pacific Northwest National Laboratory).
Exploitation Route These findings will inform the academia and industry about the structure and properties of new materials to be used for immobilization of nuclear waste.
Sectors Energy,Environment

Description The ongoing impact is our engagement with the partnership of the International Atomic Energy Agency of the United Nations detailed in the "partnership" section.
First Year Of Impact 2019
Sector Energy,Environment
Impact Types Societal,Policy & public services

Description Parthership with Daresbury Laboratory, STFC 
Organisation Daresbury Laboratory
Department Scientific Computing Department
Country United Kingdom 
Sector Academic/University 
PI Contribution I have been successful in securing the EPSRC Impact Acceleration Award (£46,000) administered by Queen Mary University of London (QMUL). We have subsequently signed an agreement with Daresbury/STFC to develop the flagship UK molecular dynamics programme, DL_POLY, to calculate most important properties on the fly (rather than post-processing). This will be carried out by our Daresbury partners, in collaboration with our research group in QMUL.
Collaborator Contribution The DL_POLY package is supported and distributed by our Daresbury partners, who will implement the proposed code development and subsequently disseminate the newly developed code to users.
Impact We envisage the code development to take place in 2019.
Start Year 2019
Description Research Agreement with the International Atomic Energy Agency of the United Nations 
Organisation International Atomic Energy Agency
Country Austria 
Sector Charity/Non Profit 
PI Contribution We have signed a formal research agreement with the International Atomic Energy Agency (IAEA) of the United Nations. Our contribution is to provide modelling data related to the effect of radiation damage in materials to be used as immobilization matrices for nuclear waste, the topic of current interest to the IAEA.
Collaborator Contribution The IAEA is making two contributions to this partnership: (a) serving as a facilitator and bringing several leading universities and research laboratories across the world together to work on the problem of nuclear waste immobilization and (b) providing travel support for members of the Queen Mary University of London to come to Vienna.
Impact The interim project report has been compiled by the IAEA in early 2019. We envisage the publications to appear in 2019-2020.
Start Year 2018