Modelling of glasses as nuclear waste forms

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

Abstract

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.

Publications

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

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Diver A (2021) Radiation damage effects in amorphous zirconolite in Journal of Nuclear Materials

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Diver A (2021) Radiation damage effects on helium diffusion in zircon in Journal of Materials Research

 
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. We have also been in touch with our colleagues at the UK National Nuclear Laboratory informing them of our results. They said they are interested in our findings and in particular our new way of understanding and predicting long-term performance of materials to be used for nuclear waste encapsulation.
First Year Of Impact 2019
Sector Energy,Environment
Impact Types Societal

Policy & public services

 
Description Collaborative work with the International Atomic Energy Agency of the United Nations
Geographic Reach Multiple continents/international 
Policy Influence Type Participation in a guidance/advisory committee
Impact I served on a 4-member panel of international experts involved in producing a policy document for the International Atomic Energy Agency of the United Nations. The policy document deals with the issues of encapsulating of nuclear waste, and I was responsible for the modelling part of this work. I used the results and methods we developed under this EPSRC grant.The policy document is now complete and will be sent to the UN member states.
 
Description A molten salt community framework for predictive modelling of critical characteristics
Amount £591,182 (GBP)
Funding ID EP/X011607/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2023 
End 07/2026
 
Description Developing next-generation DL_POLY for the benefit of the modelling community
Amount £431,161 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2022 
End 12/2025
 
Description Intermediate range order effects in radioactive waste glasses: implications for aqueous durability and mechanical properties
Amount £863,375 (GBP)
Funding ID EP/T016337/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2021 
End 12/2024
 
Description Materials Chemistry HEC Consortium (MCC)
Amount £687,209 (GBP)
Funding ID EP/X035859/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2023 
End 01/2026
 
Description New partnership with UK Daresbury laboratory which led to a new EPSRC grant EP/W029006/1 
Organisation Daresbury Laboratory
Country United Kingdom 
Sector Private 
PI Contribution We (QMUL) are leading organisation on this joint grant, £431k.
Collaborator Contribution Daresbury STFC are co-investigators on this EPSRC grant.
Impact No output yet - the grant started in Dec 2022. This is a collaborative effort to develop the flagship UK molecular dynamics code, DL_POLY, for the benefit of UK and worldwide modelling community.
Start Year 2022
 
Description New partnerships with UK and US parnters which led to the new EPSRC joint US-UK NEUP grant EP/X011607/1 
Organisation Sheffield Hallam University
Country United Kingdom 
Sector Academic/University 
PI Contribution This is a joint US-UK EPSRC NEUP grant. The UK side includes Sheffield Hallam, Sheffield University, University of Manchester and Queen Mary University of London.
Collaborator Contribution QMUL is a co-investigating organisation in this partnership
Impact This joint grant will start in July 2023.
Start Year 2022
 
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
 
Title DL_POLY Molecular Dynamics simulation package 
Description General-purpose molecular dynamics simulation method: https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx 
Type Of Technology Software 
Year Produced 2020 
Open Source License? Yes  
Impact Using methods developed under this EPSRC project, we have implemented new code in DL_POLY enabling users to calculate several important system properties on the fly. This is particularly important for very large systems where large files can not be stored and analysed. These developments were released to all DL_POLY users in the latest software release in late 2020. 
URL https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx