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Modeling of Nuclear Waste Forms: State-of-the-Art and Perspectives

Published online by Cambridge University Press:  31 January 2020

Piotr. M. Kowalski ,
Steve Lange ,
Guido Deissmann ,
Mengli Sun ,
Kristina O. Kvashnina ,
Robert Baker ,
Philip Kegler ,
Gabriel Murphy  and
Dirk Bosbach
Piotr. M. Kowalski*
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
Steve Lange
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
Guido Deissmann
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
Mengli Sun
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany School of Nuclear Science and Technology, Lanzhou University, Tianshui South Road 222, Lanzhou 730000, China
Kristina O. Kvashnina
Affiliation:
The Rossendorf Beamline at ESRF– The European Synchrotron, CS40220 38043, Grenoble Cedex 9, France Helmholtz Zentrum Dresden-Rossendorf (HZDR), Institute of Resource Ecology, PO Box 510119, 01314 Dresden, Germany
Robert Baker
Affiliation:
School of Chemistry, University of Dublin, Trinity College, College Green, Dublin 2, Ireland
Philip Kegler
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
Gabriel Murphy
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
Dirk Bosbach
Affiliation:
Institute of Energy and Climate Research (IEK-6 & IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straβe, 52425 Jülich, Germany JARA High-Performance Computing, Schinkelstraβe 2, 52062 Aachen, Germany
*
*Corresponding author: e-mail: p.kowalski@fz-juelich.de
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Abstract

Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear waste repositories. Here we discuss the state-of-the-art and perspectives of atomistic modeling for nuclear waste management on a few cases of successful synergy of atomistic simulations and experiments. In particular, we discuss here: (1) the potential of atomistic simulations to investigate the uranium oxidation state in mixed-valence uranium oxides and (2) the ability of cementitious barrier materials to retain radionuclides such as 226Ra and 90Sr, and of studtite/metastudtite secondary peroxide phases to incorporate actinides such as Np and Am. The new contribution we make here is the computation of the incorporation of Sr by C-S-H (calcium silicate hydrate) phases.

Keywords

nuclear materialssimulationactinideceramic
Type
Articles
Information
MRS Advances , Volume 5 , Issue 5-6: Scientific Basis for Nuclear Waste Management XLIII , 2020 , pp. 213 - 222
Copyright
Copyright © Materials Research Society 2020

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