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@ARTICLE{Kowalski:873588,
      author       = {Kowalski, Piotr and Lange, Steve and Deissmann, Guido and
                      Sun, Mengli and Kvashnina, Kristina O. and Baker, Robert and
                      Kegler, Philip and Murphy, Gabriel and Bosbach, Dirk},
      title        = {{M}odeling of {N}uclear {W}aste {F}orms:
                      {S}tate-of-the-{A}rt and {P}erspectives},
      journal      = {MRS advances},
      volume       = {5},
      number       = {5-6},
      issn         = {2059-8521},
      address      = {Cambridge},
      publisher    = {Cambridge University Press},
      reportid     = {FZJ-2020-00831},
      pages        = {213-222},
      year         = {2020},
      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.},
      cin          = {IEK-6 / IEK-13},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / I:(DE-Juel1)IEK-13-20190226},
      pnm          = {161 - Nuclear Waste Management (POF3-161)},
      pid          = {G:(DE-HGF)POF3-161},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000524934700003},
      doi          = {10.1557/adv.2020.38},
      url          = {https://juser.fz-juelich.de/record/873588},
}