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000873588 1001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b0$$eCorresponding author
000873588 245__ $$aModeling of Nuclear Waste Forms: State-of-the-Art and Perspectives
000873588 260__ $$aCambridge$$bCambridge University Press$$c2020
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000873588 520__ $$aComputational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear waste repositories. Here we discuss the state-of-the-art and perspectives of atomistic modeling for nuclear waste management on a few cases of successful synergy of atomistic simulations and experiments. In particular, we discuss here: (1) the potential of atomistic simulations to investigate the uranium oxidation state in mixed-valence uranium oxides and (2) the ability of cementitious barrier materials to retain radionuclides such as 226Ra and 90Sr, and of studtite/metastudtite secondary peroxide phases to incorporate actinides such as Np and Am. The new contribution we make here is the computation of the incorporation of Sr by C-S-H (calcium silicate hydrate) phases.
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000873588 7001_ $$0P:(DE-Juel1)137066$$aLange, Steve$$b1
000873588 7001_ $$0P:(DE-Juel1)156511$$aDeissmann, Guido$$b2
000873588 7001_ $$0P:(DE-Juel1)176750$$aSun, Mengli$$b3
000873588 7001_ $$0P:(DE-HGF)0$$aKvashnina, Kristina O.$$b4
000873588 7001_ $$0P:(DE-HGF)0$$aBaker, Robert$$b5
000873588 7001_ $$0P:(DE-Juel1)159378$$aKegler, Philip$$b6
000873588 7001_ $$0P:(DE-Juel1)176900$$aMurphy, Gabriel$$b7
000873588 7001_ $$0P:(DE-Juel1)130324$$aBosbach, Dirk$$b8
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000873588 8564_ $$uhttps://juser.fz-juelich.de/record/873588/files/Kowalski_MRS_Advances_2020.pdf$$yPublished on 2020-01-31. Available in OpenAccess from 2021-01-31.
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