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Docking Sr-90 radionuclide in cement: An atomistic modeling study

TitleDocking Sr-90 radionuclide in cement: An atomistic modeling study
Publication TypeJournal Article
Year of Publication2014
AuthorsYoussef M, Pellenq RJean-Marc, Yildiz B
JournalPhysics and Chemistry of the Earth
Volume70-71
Pagination39-44
Date Published2014
Type of ArticleArticle
ISSN1474-7065
KeywordsCement, mechanical properties, Molecular simulation, Nuclear waste storage
Abstract

Cementitious materials are considered to be a waste form for the ultimate disposal of radioactive materials in geological repositories. We investigated by means of atomistic simulations the encapsulation of strontium-90, an important radionuclide, in calcium silicate hydrate (C-S-H) and its crystalline analog, the 9 angstrom-tobermorite. C-S-H is the major binding phase of cement. Strontium was shown to energetically favor substituting calcium in the interlayer sites in C-S-H and 9 angstrom-tobermorite with the trend more pronounced in the latter. The integrity of the silicate chains in both cementitious waste forms were not affected by strontium substitution within the time span of molecular dynamics simulation. Finally, we observed a limited degradation of the mechanical properties in the strontium-containing cementitious waste form with the increasing strontium concentration. These results suggest the cement hydrate as a good candidate for immobilizing radioactive strontium. (C) 2013 Elsevier Ltd. All rights reserved.

DOI10.1016/j.pce.2013.11.007
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