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Modeling cation exchange in zeolitic nuclear waste form

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Journal of Computer-Aided Materials Design

Abstract

Zeolites are currently being considered as an encapsulation material for high-level nuclear wastes. As a first step toward understanding the mechanisms of radionuclide migration in such molecular crystals, we apply an atomistic simulation approach to the study of ion exchange, which is assumed to be the underlying chemical process for the release of radioactive cations. Specifically, we investigate the Cs-Na cation exchange isotherm for dehydrated sodalite waste form. Our calculations indicate significant relaxation effects of the sodalite cage, in the form of displacement of cation adsorption sites and cage distortion.

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Authors and Affiliations

  1. Department of Nuclear Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Room 24-302, Cambridge, MA, 02139, U.S.A

    T. Kletskova, K. Czerwinski & S. Yip

  2. Reactor Analysis Division, Argonne National Laboratory, Argonne, IL, 60439, U.S.A

    E. Gelbard

Authors
  1. T. Kletskova
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  2. K. Czerwinski
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  3. E. Gelbard
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  4. S. Yip
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Kletskova, T., Czerwinski, K., Gelbard, E. et al. Modeling cation exchange in zeolitic nuclear waste form. Journal of Computer-Aided Materials Design 6, 363–368 (1999). https://doi.org/10.1023/A:1008780522789

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