Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations

Pierce, Eric M.; Frugier, Pierre; Criscenti, Louise J.; Kwon, Kideok D.; Kerisit, Sebastien N.

doi:10.1111/ijag.12077

Title: Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations

Journal Article · Sat Jul 12 00:00:00 EDT 2014 · International Journal of Applied Glass Science

DOI:https://doi.org/10.1111/ijag.12077· OSTI ID:1185436

Pierce, Eric M. ^[1]; Frugier, Pierre ^[2]; Criscenti, Louise J. ^[3]; Kwon, Kideok D. ^[3]; Kerisit, Sebastien N. ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Environmental Sciences Division
Alternative Energies and Atomic Energy Commission (CEA), Bagnols-sur-Ceze (France). Marcoule DEN Lab. of Long Term Behavioral Study
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Dept. of Geochemistry
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division

Describing the reactions that occur at the glass-water interface and control the development of the altered layer constitutes one of the main scientific challenges impeding existing models from providing accurate radionuclide release estimates. Radionuclide release estimates are a critical component of the safety basis for geologic repositories. The altered layer (i.e., amorphous hydrated surface layer and crystalline reaction products) represents a complex region, both physically and chemically, sandwiched between two distinct boundaries pristine glass surface at the inner most interface and aqueous solution at the outer most interface. Computational models, spanning different length and time-scales, are currently being developed to improve our understanding of this complex and dynamic process with the goal of accurately describing the pore-scale changes that occur as the system evolves. These modeling approaches include geochemical simulations [i.e., classical reaction path simulations and glass reactivity in allowance for alteration layer (GRAAL) simulations], Monte Carlo simulations, and Molecular Dynamics methods. Finally, in this manuscript, we discuss the advances and limitations of each modeling approach placed in the context of the glass-water reaction and how collectively these approaches provide insights into the mechanisms that control the formation and evolution of altered layers.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Office of Environmental Management (EM); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-00OR22725; AC05-76RL01830; AC04-94AL85000

OSTI ID:: 1185436

Journal Information:: International Journal of Applied Glass Science, Vol. 5, Issue 4; ISSN 2041-1286

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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