Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Deng, Lu; Urata, Shingo; Takimoto, Yasuyuki; Miyajima, Tatsuya; Hahn, Seung Ho; Duin, Adri C.  T.; Du, Jincheng

doi:10.1111/jace.16837

Title: Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Journal Article · Mon Oct 07 00:00:00 EDT 2019 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.16837· OSTI ID:1597297

^[1];

^[2]; Takimoto, Yasuyuki ^[2]; Miyajima, Tatsuya ^[2];

^[3];

^[1]

Univ. of North Texas, Denton, TX (United States)
AGC Inc., Yokohama (Japan)
Pennsylvania State Univ., University Park, PA (United States)

Atomistic computer simulations can offer insights into silicate glass-environment interactions with the recent development of reactive potentials. Yet, the accuracy of generated glass structures with these potential was usually not fully examined. In this paper, the capability of the reactive force field (ReaxFF) to describe the short and medium range structure features of sodium silicate glasses in molecular dynamics simulations is investigated by comparing a widely used partial charge pairwise potential and available experimental data. Glass structure information such as pair distribution function (PDF), coordination number, Qn species, neutron broadened structure factor, and X-ray broadened structure factor of the glass structures from ReaxFF simulations were calculated and compared to evaluate the generated glass structure. Advantages and limitations of the potentials and glass forming procedures, as well as areas of further improvement, were discussed. The results show that the recently refined ReaxFF parameters through the proposed procedure enable the simulations of sodium silicate glass structures with minimal defects, which paves the way to investigate water-glass interaction mechanisms with the reactive enabled potentials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Energy Frontier Research Center. Multi‐Scale Fluid‐Solid Interactions in Architected and Natural Materials (MUSE) Center

Grant/Contract Number:: SC0019285

OSTI ID:: 1597297

Journal Information:: Journal of the American Ceramic Society, Vol. 103, Issue 3; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 18 works

Citation information provided by
Web of Science

References (47)

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses Wang, Mengyi; Anoop Krishnan, N. M.; Wang, Bu Journal of Non-Crystalline Solids, Vol. 498 https://doi.org/10.1016/j.jnoncrysol.2018.04.063	journal	October 2018
Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations Cormack, A. N.; Du, J.; Zeitler, T. R. Journal of Non-Crystalline Solids, Vol. 323, Issue 1-3 https://doi.org/10.1016/S0022-3093(03)00280-1	journal	August 2003
Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses Vienna, John D.; Ryan, Joseph V.; Gin, Stéphane International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12050	journal	November 2013
Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations Deng, Lu; Du, Jincheng The Journal of Chemical Physics, Vol. 148, Issue 2 https://doi.org/10.1063/1.5007083	journal	January 2018
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses - Toward an Improved Understanding of the Structure Yu, Yingtian; Wang, Bu; Wang, Mengyi International Journal of Applied Glass Science, Vol. 8, Issue 3 https://doi.org/10.1111/ijag.12248	journal	November 2016
Molecular dynamics simulation of the frequency spectrum of amorphous silica Garofalini, Stephen H. The Journal of Chemical Physics, Vol. 76, Issue 6 https://doi.org/10.1063/1.443363	journal	March 1982
Modeling of the Structure of Sodium Borosilicate Glasses Using Pair Potentials Inoue, Hiroyuki; Masuno, Atsunobu; Watanabe, Yasuhiro The Journal of Physical Chemistry B, Vol. 116, Issue 40 https://doi.org/10.1021/jp3038126	journal	October 2012
Local structure of silicate glasses Greaves, G. N.; Fontaine, A.; Lagarde, P. Nature, Vol. 293, Issue 5834 https://doi.org/10.1038/293611a0	journal	October 1981
Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations Ren, Mengguo; Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 476 https://doi.org/10.1016/j.jnoncrysol.2017.09.030	journal	November 2017
Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF) Dongol, R.; Wang, L.; Cormack, A. N. Applied Surface Science, Vol. 439 https://doi.org/10.1016/j.apsusc.2017.12.180	journal	May 2018
Neutron diffraction by germania, silica and radiation-damaged silica glasses Lorch, E. Journal of Physics C: Solid State Physics, Vol. 2, Issue 2 https://doi.org/10.1088/0022-3719/2/2/305	journal	February 1969
A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts Ishii, Yoshiki; Salanne, Mathieu; Charpentier, Thibault The Journal of Physical Chemistry C, Vol. 120, Issue 42 https://doi.org/10.1021/acs.jpcc.6b08052	journal	October 2016
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp0611018	journal	June 2006
Development of boron oxide potentials for computer simulations of multicomponent oxide glasses Deng, Lu; Du, Jincheng Journal of the American Ceramic Society https://doi.org/10.1111/jace.16082	journal	October 2018
Structural studies on boroaluminosilicate glasses Ramkumar, Jayshree; Sudarsan, V.; Chandramouleeswaran, S. Journal of Non-Crystalline Solids, Vol. 354, Issue 15-16 https://doi.org/10.1016/j.jnoncrysol.2007.10.005	journal	March 2008
Alkali silicate glasses: interpreting neutron diffraction results using the molecular dynamics simulation technique Vessal, Behnam; Wright, Adrian C.; Hannon, Alex C. Journal of Non-Crystalline Solids, Vol. 196 https://doi.org/10.1016/0022-3093(95)00592-7	journal	March 1996
Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations Deng, Lu; Miyatani, Katsuaki; Amma, Shin-ichi The Journal of Physical Chemistry C, Vol. 123, Issue 35 https://doi.org/10.1021/acs.jpcc.9b05030	journal	August 2019
Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites Pitman, Michael C.; van Duin, Adri C. T. Journal of the American Chemical Society, Vol. 134, Issue 6 https://doi.org/10.1021/ja208894m	journal	February 2012
Development of empirical potentials for sodium borosilicate glass systems Kieu, Le-Hai; Delaye, Jean-Marc; Cormier, Laurent Journal of Non-Crystalline Solids, Vol. 357, Issue 18 https://doi.org/10.1016/j.jnoncrysol.2011.05.024	journal	September 2011
Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 453 https://doi.org/10.1016/j.jnoncrysol.2016.09.021	journal	December 2016
A computer simulation study of natural silicate melts. Part II: High pressure properties Guillot, Bertrand; Sator, Nicolas Geochimica et Cosmochimica Acta, Vol. 71, Issue 18 https://doi.org/10.1016/j.gca.2007.05.029	journal	September 2007
Molecular dynamics studies of the vitreous state: Simple ionic systems and silica Woodcock, L. V.; Angell, C. A.; Cheeseman, P. The Journal of Chemical Physics, Vol. 65, Issue 4 https://doi.org/10.1063/1.433213	journal	August 1976
Development of a ReaxFF Reactive Force Field for NaSiO x /Water Systems and Its Application to Sodium and Proton Self-Diffusion Hahn, Seung Ho; Rimsza, Jessica; Criscenti, Louise The Journal of Physical Chemistry C, Vol. 122, Issue 34 https://doi.org/10.1021/acs.jpcc.8b05852	journal	July 2018
Modeling the sorption dynamics of NaH using a reactive force field Ojwang, J. G. O.; van Santen, Rutger; Kramer, Gert Jan The Journal of Chemical Physics, Vol. 128, Issue 16 https://doi.org/10.1063/1.2908737	journal	April 2008
Specular reflectance (SR) and attenuated total reflectance (ATR) infrared (IR) spectroscopy of transparent flat glass surfaces: A case study for soda lime float glass Amma, Shin-ichi; Luo, Jiawei; Pantano, Carlo G. Journal of Non-Crystalline Solids, Vol. 428 https://doi.org/10.1016/j.jnoncrysol.2015.08.015	journal	November 2015
The short-range structure of alkali disilicate glasses by pulsed neutron total scattering Misawa, M.; Price, D. L.; Suzuki, K. Journal of Non-Crystalline Solids, Vol. 37, Issue 1 https://doi.org/10.1016/0022-3093(80)90481-0	journal	March 1980
ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy Yeon, Jejoon; van Duin, Adri C. T. The Journal of Physical Chemistry C, Vol. 120, Issue 1 https://doi.org/10.1021/acs.jpcc.5b09784	journal	December 2015
Shell-model molecular dynamics calculations of modified silicate glasses Tilocca, Antonio; de Leeuw, Nora H.; Cormack, Alastair N. Physical Review B, Vol. 73, Issue 10 https://doi.org/10.1103/PhysRevB.73.104209	journal	March 2006
Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses Lu, Xiaonan; Deng, Lu; Kuo, Po-Hsuen Journal of Materials Science, Vol. 52, Issue 15 https://doi.org/10.1007/s10853-017-0836-9	journal	February 2017
The structural groups of alkali silicate glasses determined from 29Si MAS-NMR Maekawa, Hideki; Maekawa, Takashi; Kawamura, Katsuyuki Journal of Non-Crystalline Solids, Vol. 127, Issue 1 https://doi.org/10.1016/0022-3093(91)90400-Z	journal	January 1991
The Atomic Arrangement in Glass Zachariasen, W. H. Journal of the American Chemical Society, Vol. 54, Issue 10 https://doi.org/10.1021/ja01349a006	journal	October 1932
Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations Cormack, A. N.; Du, J.; Zeitler, T. R. Physical Chemistry Chemical Physics, Vol. 4, Issue 14 https://doi.org/10.1039/b201721k	journal	June 2002
Bond character and properties of the mixed alkali system Na2OK2OAl2O3SiO2 Klonkowski, A. Journal of Non-Crystalline Solids, Vol. 57, Issue 2 https://doi.org/10.1016/0022-3093(83)90064-9	journal	September 1983
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study Hahn, Seung Ho; van Duin, Adri C. T. The Journal of Physical Chemistry C, Vol. 123, Issue 25 https://doi.org/10.1021/acs.jpcc.9b02940	journal	May 2019
A reactive molecular dynamics simulation of the silica-water interface Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y. The Journal of Chemical Physics, Vol. 132, Issue 17 https://doi.org/10.1063/1.3407433	journal	May 2010
Spectroscopic ellipsometry study of thickness and porosity of the alteration layer formed on international simple glass surface in aqueous corrosion conditions Ngo, Dien; Liu, Hongshen; Sheth, Nisha npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-018-0040-7	journal	July 2018
Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses Ha, Ming-Tai; Garofalini, Stephen H. Journal of the American Ceramic Society, Vol. 100, Issue 2 https://doi.org/10.1111/jace.14565	journal	October 2016
FOURIER ANALYSIS OF X-RAY PATTERNS OF VITREOUS SiO ₂ AND B ₂ O ₂ Warren, B. E.; Krutter, H.; Morningstar, O. Journal of the American Ceramic Society, Vol. 19, Issue 1-12 https://doi.org/10.1111/j.1151-2916.1936.tb19822.x	journal	January 1936
The medium range structure of sodium silicate glasses: a molecular dynamics simulation Du, J.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.264	journal	December 2004
Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions Collin, Marie; Fournier, Maxime; Frugier, Pierre npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-017-0025-y	journal	February 2018
Mechanical and structural studies on sodium borosilicate glasses doped with Er2O3 using ultrasonic velocity and FTIR spectroscopy Gaafar, M. S.; Marzouk, S. Y. Physica B: Condensed Matter, Vol. 388, Issue 1-2 https://doi.org/10.1016/j.physb.2006.06.132	journal	January 2007
Effects of temperature and composition on silicate glass structure and dynamics: SI-29 NMR results Stebbins, Jonathan F. Journal of Non-Crystalline Solids, Vol. 106, Issue 1-3 https://doi.org/10.1016/0022-3093(88)90289-X	journal	December 1988
A molecular dynamic calculation of the structure of sodium silicate glasses Soules, T. F. The Journal of Chemical Physics, Vol. 71, Issue 11 https://doi.org/10.1063/1.438210	journal	December 1979
Durable Glass for Thousands of Years Jantzen, Carol M.; Brown, Kevin G.; Pickett, John B. International Journal of Applied Glass Science, Vol. 1, Issue 1 https://doi.org/10.1111/j.2041-1294.2010.00007.x	journal	March 2010
A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses Wang, Mengyi; Krishnan, N. M. Anoop; Wang, Bu arXiv https://doi.org/10.48550/arxiv.1712.08267	text	January 2017

Cited By (3)

An efficient computational procedure to obtain a more stable glass structure Urata, Shingo The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5133413	journal	December 2019
Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments Hahn, Seung Ho; Liu, Hongshen; Kim, Seong H. Journal of the American Ceramic Society, Vol. 103, Issue 5 https://doi.org/10.1111/jace.17008	journal	January 2020
Searching for correlations between vibrational spectral features and structural parameters of silicate glass network Liu, Hongshen; Hahn, Seung Ho; Ren, Mengguo Journal of the American Ceramic Society, Vol. 103, Issue 6 https://doi.org/10.1111/jace.17036	journal	February 2020

Similar Records

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Journal Article · Mon Feb 10 00:00:00 EST 2020 · Journal of the American Ceramic Society · OSTI ID:1597297

Mahadevan, Thiruvilla S.; Du, Jincheng

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Journal Article · Tue Jan 14 00:00:00 EST 2020 · Journal of the American Ceramic Society · OSTI ID:1597297

Hahn, Seung Ho; Liu, Hongshen; Kim, Seong H.; +1 more

Development of Water Reactive Potentials for Sodium Silicate Glasses

Journal Article · Mon Apr 29 00:00:00 EDT 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1597297

Mahadevan, Thiruvilla S.; Sun, Wei; Du, Jincheng

Related Subjects

36 MATERIALS SCIENCE
glass structure
molecular dynamics
reactive force field
sodium silicate glass

Title: Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Citation Formats

References (47)

Cited By (3)

Similar Records

Related Subjects