Predicting initial dissolution rates using structural features from molecular dynamics simulations

Lu, Xiaonan; Deng, Lu; Gin, Stéphane; Parruzot, Benjamin; Reiser, Joelle T.; Ryan, Joseph V.; Vienna, John D.; Du, Jincheng

doi:10.1111/jace.18850

Title: Predicting initial dissolution rates using structural features from molecular dynamics simulations

Journal Article · Mon Oct 17 00:00:00 EDT 2022 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.18850· OSTI ID:1923312

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Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Univ. of North Texas, Denton, TX (United States)
Univ. of Montpellier (France)

Predicting chemical durability of glass materials is important for various applications from daily life such as drink glass and kitchen ware to advanced technologies such as nuclear waste disposal and biomedicine. In this work, we explored prediction of initial dissolution rate through structural features from molecular dynamics (MD) simulations for a wide range of glass compositions (total 28) including borosilicate and aluminosilicate glasses, ZrO₂-containing and V₂O₅-containing boroaluminosilicate glasses. The initial dissolution rates (r₀) measured experimentally at 90 °C with varying solution conditions were correlated with structural features (e.g., polyhedral linkages and non-bridging oxygen species) obtained from MD simulations, either from this study or from literature. Since hydrolysis of the glass network through breaking of the network former linkages (e.g., Si-O-Si, Si-O-Al, etc.) is a critical step of network glass dissolution, the statistics of these linkages obtained from MD were correlated to r0 through linear regression, where the coefficient of determination (R²) and root mean square error are found to be 0.949 and 0.681, respectively. This model was compared and discussed with existing models developed by various approaches including machine learning, the kinetic rate equation, topological constraint theory, and other descriptors from MD simulations. The discussion provides insights on future model improvements to predict glass dissolution. In addition, the impact of V₂O₅ on the glass dissolution was examined in detail, implicating that the impact is not the same across all glass compositions and test conditions.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830; SC0016584

OSTI ID:: 1923312

Report Number(s):: PNNL-SA-176987

Journal Information:: Journal of the American Ceramic Society, Vol. 106, Issue 2; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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