Monte Carlo Simulation of Borosilicate Glass Dissolution using Molecular Dynamics-Generated Glass Structures

Kerisit, Sebastien N.; Du, Jincheng; Du, Jincheng

doi:10.1016/j.jnoncrysol.2019.119601

Monte Carlo Simulation of Borosilicate Glass Dissolution using Molecular Dynamics-Generated Glass Structures

Journal Article · Tue Oct 15 00:00:00 EDT 2019 · Journal of Non-crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2019.119601· OSTI ID:1577076

Kerisit, Sebastien N. ^[1]; Du, Jincheng ^[2]; Du, Jincheng ^[2]

BATTELLE (PACIFIC NW LAB)
University of North Texas

Atomic-scale insights into the dissolution mechanisms of borosilicate glasses are critical to the development of the waste form corrosion models that inform performance assessments of nuclear waste disposal facilities. Monte Carlo (MC) simulations have been instrumental in advancing the state of knowledge of borosilicate glass dissolution; however, all such simulations to date have relied on lattices to represent the amorphous glass structure, thereby potentially introducing artifacts. Therefore, a new approach, referred to as the amorphous MC approach, has been developed whereby glass structures generated from molecular dynamics simulations are used as starting points for MC simulations of glass dissolution. MC simulations of sodium borosilicate glasses that covered a wide compositional range were performed and revealed correlations between dissolution rate and structural features of the glasses. Notably, the lattice MC approach predicted the fraction of tetrahedral boron to have a lesser influence on the dissolution rate than computed with the amorphous MC approach. The lattice MC simulations also overestimated the dissolution rate for a given glass composition. These findings highlight the importance of using truly amorphous structures in MC simulations of glass corrosion.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1577076

Report Number(s):: PNNL-SA-143886

Journal Information:: Journal of Non-crystalline Solids, Journal Name: Journal of Non-crystalline Solids Vol. 522

Country of Publication:: United States

Language:: English

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