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Title: Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Abstract

Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

Authors:
; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565644
Resource Type:
Journal Article
Journal Name:
Applied Surface Science
Additional Journal Information:
Journal Volume: 439; Journal Issue: C; Journal ID: ISSN 0169-4332
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Materials Science; Physics

Citation Formats

Dongol, R., Wang, L., Cormack, A. N., and Sundaram, S. K. Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF). United States: N. p., 2018. Web. doi:10.1016/j.apsusc.2017.12.180.
Dongol, R., Wang, L., Cormack, A. N., & Sundaram, S. K. Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF). United States. https://doi.org/10.1016/j.apsusc.2017.12.180
Dongol, R., Wang, L., Cormack, A. N., and Sundaram, S. K. Tue . "Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)". United States. https://doi.org/10.1016/j.apsusc.2017.12.180.
@article{osti_1565644,
title = {Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)},
author = {Dongol, R. and Wang, L. and Cormack, A. N. and Sundaram, S. K.},
abstractNote = {Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.},
doi = {10.1016/j.apsusc.2017.12.180},
url = {https://www.osti.gov/biblio/1565644}, journal = {Applied Surface Science},
issn = {0169-4332},
number = C,
volume = 439,
place = {United States},
year = {2018},
month = {5}
}