Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Du, Jincheng; Lu, Xiaonan; Gin, Stéphane; Delaye, Jean‐Marc; Deng, Lu; Taron, Melanie; Bisbrouck, Nicolas; Bauchy, Mathieu; Vienna, John D.

doi:10.1111/jace.17857

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Journal Article · Tue May 04 00:00:00 EDT 2021 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.17857· OSTI ID:1781134

^[1]; ^[2]; ^[3]; Delaye, Jean‐Marc ^[3]; ^[1]; Taron, Melanie ^[3]; ^[3]; ^[4]; ^[5]

Department of Materials Science and Engineering University of North Texas Denton TX USA
Department of Materials Science and Engineering University of North Texas Denton TX USA, Energy and Environment Directorate Pacific Northwest National Laboratory Richland WA USA
CEA DEN DE2D University of Montpellier Marcoule France
Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab) University of California Los Angeles CA USA
Energy and Environment Directorate Pacific Northwest National Laboratory Richland WA USA

Abstract

Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition‐property relationships of glasses and other materials with complex structures. A series of 20 borosilicate, aluminosilicate, and boroaluminosilicate glasses have been modeled using MD simulations with recently developed effective potentials. Short‐ and medium‐range structures of these glasses were analyzed and, based on the structural information, QSPR analysis of the initial dissolution rates ( r ₀ ) of these glasses that were measured at 90°C and pH 9 by using various structural descriptors such as percentage of bridging oxygen species, network connectivity, and average ring size. The structural descriptor, F _net , which contains both energetic information such as single bond strength and structural information such as cation coordination number and Q _n distribution, was also used. It was found that while the overall network connectivity, average ring size and F _net provide reasonable correlations with r ₀ of studied glasses, F _net gives the best correlation among the descriptors. For glasses that show incongruent dissolution, it was found that modification of glass compositions to account for preferential release of modifier cations is necessary to achieve best correlations. The findings were discussed with results of recent studies on evaluating the compositional dependence of glass dissolution behavior using the topological‐constraints‐based models.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0016584

OSTI ID:: 1781134

Alternate ID(s):: OSTI ID: 1810298

Journal Information:: Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 9 Vol. 104; ISSN 0002-7820

Publisher:: Wiley-BlackwellCopyright Statement

Country of Publication:: United States

Language:: English

References (67)

Bioactive Glasses-Structure and Properties Brauer, Delia S. Angewandte Chemie International Edition, Vol. 54, Issue 14 https://doi.org/10.1002/anie.201405310	journal	March 2015
Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective Pedone, Alfonso; Menziani, Maria Cristina Molecular Dynamics Simulations of Disordered Materials https://doi.org/10.1007/978-3-319-15675-0_5	book	January 2015
An alternative view of the degradation of bioglass Hill, R. Journal of Materials Science Letters, Vol. 15, Issue 13 https://doi.org/10.1007/BF00539955	journal	January 1996
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
Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2 Yun, Y. H.; Bray, P. J. Journal of Non-Crystalline Solids, Vol. 27, Issue 3 https://doi.org/10.1016/0022-3093(78)90020-0	journal	March 1978
11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content Dell, W. J.; Bray, P. J.; Xiao, S. Z. Journal of Non-Crystalline Solids, Vol. 58, Issue 1 https://doi.org/10.1016/0022-3093(83)90097-2	journal	October 1983
Molecular mechanisms for corrosion of silica and silicate glasses Bunker, B. C. Journal of Non-Crystalline Solids, Vol. 179 https://doi.org/10.1016/0022-3093(94)90708-0	journal	November 1994
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 state of knowledge of nuclear waste glass corrosion mechanisms: the case of R7T7 glass Vernaz, E. Y.; Dussossoy, J. L. Applied Geochemistry, Vol. 7 https://doi.org/10.1016/S0883-2927(09)80060-7	journal	January 1992
Efficient algorithm for primitive ring statistics in topological networks Yuan, Xianglong; Cormack, A. N. Computational Materials Science, Vol. 24, Issue 3 https://doi.org/10.1016/S0927-0256(01)00256-7	journal	June 2002
Reprint of: Review of bioactive glass: From Hench to hybrids Jones, Julian R. Acta Biomaterialia, Vol. 23 https://doi.org/10.1016/j.actbio.2015.07.019	journal	September 2015
Machine learning as a tool to design glasses with controlled dissolution for healthcare applications Han, Taihao; Stone-Weiss, Nicholas; Huang, Jie Acta Biomaterialia, Vol. 107 https://doi.org/10.1016/j.actbio.2020.02.037	journal	April 2020
Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures Xu, Jie; Liang, Hao; Chen, Biao Chemometrics and Intelligent Laboratory Systems, Vol. 92, Issue 2 https://doi.org/10.1016/j.chemolab.2008.02.006	journal	July 2008
QSPR studies on refractive indices of structurally heterogeneous polymers Duchowicz, Pablo R.; Fioressi, Silvina E.; Bacelo, Daniel E. Chemometrics and Intelligent Laboratory Systems, Vol. 140 https://doi.org/10.1016/j.chemolab.2014.11.008	journal	January 2015
Correlation between the glass transition temperatures and multipole moments for polymers Yu, Xinliang; Yi, Bing; Wang, Xueye Chemical Physics, Vol. 332, Issue 1 https://doi.org/10.1016/j.chemphys.2006.11.029	journal	January 2007
QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN Gharagheizi, Farhad Computational Materials Science, Vol. 40, Issue 1 https://doi.org/10.1016/j.commatsci.2006.11.010	journal	July 2007
The fate of silicon during glass corrosion under alkaline conditions: A mechanistic and kinetic study with the International Simple Glass Gin, Stéphane; Jollivet, Patrick; Fournier, Maxime Geochimica et Cosmochimica Acta, Vol. 151 https://doi.org/10.1016/j.gca.2014.12.009	journal	February 2015
Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study Du, Jincheng; Corrales, L. René Journal of Non-Crystalline Solids, Vol. 352, Issue 30-31 https://doi.org/10.1016/j.jnoncrysol.2006.05.025	journal	September 2006
Composition and structure dependence of the properties of lithium borophosphate glasses showing boron anomaly Muñoz, Francisco; Montagne, Lionel; Pascual, Luis Journal of Non-Crystalline Solids, Vol. 355, Issue 52-54 https://doi.org/10.1016/j.jnoncrysol.2009.09.013	journal	December 2009
The split network analysis for exploring composition–structure correlations in multi-component glasses: I. Rationalizing bioactivity-composition trends of bioglasses Edén, Mattias Journal of Non-Crystalline Solids, Vol. 357, Issue 6 https://doi.org/10.1016/j.jnoncrysol.2010.11.098	journal	March 2011
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
Vapor hydration of SON68 glass from 90°C to 200°C: A kinetic study and corrosion products investigation Neeway, James; Abdelouas, Abdesselam; Grambow, Bernd Journal of Non-Crystalline Solids, Vol. 358, Issue 21 https://doi.org/10.1016/j.jnoncrysol.2012.07.020	journal	October 2012
Predicting the dissolution kinetics of silicate glasses using machine learning Anoop Krishnan, N. M.; Mangalathu, Sujith; Smedskjaer, Morten M. Journal of Non-Crystalline Solids, Vol. 487 https://doi.org/10.1016/j.jnoncrysol.2018.02.023	journal	May 2018
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
Ring size distribution in silicate glasses revealed by neutron scattering first sharp diffraction peak analysis Shi, Ying; Neuefeind, Jörg; Ma, Dong Journal of Non-Crystalline Solids, Vol. 516 https://doi.org/10.1016/j.jnoncrysol.2019.03.037	journal	July 2019
Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations Lu, Xiaonan; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 530 https://doi.org/10.1016/j.jnoncrysol.2019.119772	journal	February 2020
Predicting radioactive waste glass dissolution with machine learning Lillington, Joseph N. P.; Goût, Thomas L.; Harrison, Mike T. Journal of Non-Crystalline Solids, Vol. 533 https://doi.org/10.1016/j.jnoncrysol.2019.119852	journal	April 2020
A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses Tuheen, Manzila Islam; Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 553 https://doi.org/10.1016/j.jnoncrysol.2020.120413	journal	February 2021
Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning Lu, Xiaonan; Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 553 https://doi.org/10.1016/j.jnoncrysol.2020.120490	journal	February 2021
Resumption of nuclear glass alteration: State of the art Fournier, Maxime; Gin, Stéphane; Frugier, Pierre Journal of Nuclear Materials, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.02.022	journal	May 2014
Glass dissolution rate measurement and calculation revisited Fournier, Maxime; Ull, Aurélien; Nicoleau, Elodie Journal of Nuclear Materials, Vol. 476 https://doi.org/10.1016/j.jnucmat.2016.04.028	journal	August 2016
Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations Lu, Xiaonan; Ren, Mengguo; Deng, Lu Journal of Nuclear Materials, Vol. 515 https://doi.org/10.1016/j.jnucmat.2018.12.041	journal	March 2019
An international initiative on long-term behavior of high-level nuclear waste glass Gin, S.; Abdelouas, A.; Criscenti, L. J. Materials Today, Vol. 16, Issue 6 https://doi.org/10.1016/j.mattod.2013.06.008	journal	June 2013
Open Scientific Questions about Nuclear Glass Corrosion Gin, S. Procedia Materials Science, Vol. 7 https://doi.org/10.1016/j.mspro.2014.10.022	journal	January 2014
Resumption of Alteration at High Temperature and pH: Rates Measurements and Comparison with Initial Rates Fournier, Maxime; Frugier, Pierre; Gin, Stéphane Procedia Materials Science, Vol. 7 https://doi.org/10.1016/j.mspro.2014.10.026	journal	January 2014
Prediction of refractive indices of linear polymers by a four-descriptor QSPR model Xu, Jie; Chen, Biao; Zhang, Qijin Polymer, Vol. 45, Issue 26 https://doi.org/10.1016/j.polymer.2004.10.057	journal	December 2004
Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model Afantitis, Antreas; Melagraki, Georgia; Sarimveis, Haralambos Polymer, Vol. 47, Issue 9 https://doi.org/10.1016/j.polymer.2006.02.060	journal	April 2006
Prediction of high weight polymers glass transition temperature using RBF neural networks Afantitis, Antreas; Melagraki, Georgia; Makridima, Kalliopi Journal of Molecular Structure: THEOCHEM, Vol. 716, Issue 1-3 https://doi.org/10.1016/j.theochem.2004.11.021	journal	March 2005
Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study Lu, Xiaonan; Deng, Lu; Huntley, Caitlin The Journal of Physical Chemistry B, Vol. 122, Issue 9 https://doi.org/10.1021/acs.jpcb.7b12127	journal	February 2018
Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses Pedone, Alfonso; Chen, Xiaojing; Hill, Robert G. The Journal of Physical Chemistry B, Vol. 122, Issue 11 https://doi.org/10.1021/acs.jpcb.8b00547	journal	March 2018
Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO ₂ -Containing Soda-Lime Borosilicate Glasses Lu, Xiaonan; Deng, Lu; Gin, Stéphane The Journal of Physical Chemistry B, Vol. 123, Issue 6 https://doi.org/10.1021/acs.jpcb.8b11108	journal	January 2019
Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers Katritzky, Alan R.; Sild, Sulev; Lobanov, Victor Journal of Chemical Information and Computer Sciences, Vol. 38, Issue 2 https://doi.org/10.1021/ci9700687	journal	March 1998
Correlation and Prediction of the Refractive Indices of Polymers by QSPR Katritzky, Alan R.; Sild, Sulev; Karelson, Mati Journal of Chemical Information and Computer Sciences, Vol. 38, Issue 6 https://doi.org/10.1021/ci980087w	journal	November 1998
Effect of Strontium Substitution on the Structure of 45S5 Bioglasses Xiang, Ye; Du, Jincheng Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm102889q	journal	June 2011
Topological Principles of Borosilicate Glass Chemistry Smedskjaer, Morten M.; Mauro, John C.; Youngman, Randall E. The Journal of Physical Chemistry B, Vol. 115, Issue 44 https://doi.org/10.1021/jp208796b	journal	November 2011
Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy Christie, Jamieson K.; Tilocca, Antonio The Journal of Physical Chemistry B, Vol. 116, Issue 41 https://doi.org/10.1021/jp304200f	journal	October 2012
Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses Lusvardi, G.; Malavasi, G.; Tarsitano, F. The Journal of Physical Chemistry B, Vol. 113, Issue 30 https://doi.org/10.1021/jp809805z	journal	July 2009
Atomistic computer simulations of water interactions and dissolution of inorganic glasses Du, Jincheng; Rimsza, Jessica M. npj Materials Degradation, Vol. 1, Issue 1 https://doi.org/10.1038/s41529-017-0017-y	journal	November 2017
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
Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses Lu, Xiaonan; Deng, Lu; Kerisit, Sebastien npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-018-0041-6	journal	June 2018
Impacts of glass composition, pH, and temperature on glass forward dissolution rate Vienna, John D.; Neeway, James J.; Ryan, Joseph V. npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-018-0042-5	journal	August 2018
Predicting the dissolution kinetics of silicate glasses by topology-informed machine learning Liu, Han; Zhang, Tony; Anoop Krishnan, N. M. npj Materials Degradation, Vol. 3, Issue 1 https://doi.org/10.1038/s41529-019-0094-1	journal	August 2019
Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses? Gin, Stéphane; Wang, Mengyi; Bisbrouck, Nicolas npj Materials Degradation, Vol. 4, Issue 1 https://doi.org/10.1038/s41529-020-0111-4	journal	March 2020
B ₂ O ₃ /SiO ₂ substitution effect on structure and properties of Na ₂ O–CaO–SrO–P ₂ O ₅ –SiO ₂ bioactive glasses from molecular dynamics simulations Ren, Mengguo; Lu, Xiaonan; Deng, Lu Physical Chemistry Chemical Physics, Vol. 20, Issue 20 https://doi.org/10.1039/C7CP08358K	journal	January 2018
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
Turning nuclear waste into glass Pegg, Ian L. Physics Today, Vol. 68, Issue 2 https://doi.org/10.1063/PT.3.2687	journal	February 2015
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations Malavasi, G.; Pedone, A.; Menziani, M. C. Molecular Simulation, Vol. 32, Issue 12-13 https://doi.org/10.1080/08927020600932793	journal	October 2006
Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations Voigt, Ulrike; Lammert, Heiko; Eckert, Hellmut Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064207	journal	August 2005
Initial Dissolution Rate of the International Simple Glass as a Function of pH and Temperature Measured Using Microchannel Flow-Through Test Method Inagaki, Yaohiro; Kikunaga, Taiki; Idemitsu, Kazuya International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12043	journal	October 2013
First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass Zapol, Peter; He, Haiying; Kwon, Kideok D. International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12052	journal	November 2013
Fundamental Condition of Glass Formation Sun, Kuan-Han Journal of the American Ceramic Society, Vol. 30, Issue 9 https://doi.org/10.1111/j.1151-2916.1947.tb19654.x	journal	September 1947
Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces Du, Jincheng; Cormack, Alastair Journal of the American Ceramic Society, Vol. 88, Issue 10 https://doi.org/10.1111/j.1551-2916.2005.00731.x	journal	October 2005
Global Model for Calculating Room-Temperature Glass Density from the Composition Fluegel, Alexander Journal of the American Ceramic Society, Vol. 90, Issue 8 https://doi.org/10.1111/j.1551-2916.2007.01751.x	journal	August 2007
Nuclear Waste Vitrification in the United States: Recent Developments and Future Options: Nuclear Waste Vitrification in the United States. Vienna, John D. International Journal of Applied Glass Science, Vol. 1, Issue 3 https://doi.org/10.1111/j.2041-1294.2010.00023.x	journal	September 2010
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
Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure Lu, Xiaonan; Reiser, Joelle T.; Parruzot, Benjamin Journal of the American Ceramic Society, Vol. 104, Issue 1 https://doi.org/10.1111/jace.17447	journal	September 2020
Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part I: Physical properties Reiser, Joelle T.; Lu, Xiaonan; Parruzot, Benjamin Journal of the American Ceramic Society, Vol. 104, Issue 1 https://doi.org/10.1111/jace.17449	journal	September 2020

Similar Records

Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Journal Article · Wed Sep 01 00:00:00 EDT 2021 · Journal of the American Ceramic Society · OSTI ID:1810298

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO₂-Containing Soda-Lime Borosilicate Glasses

Journal Article · Sun Jan 13 19:00:00 EST 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1902991

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO ₂ -Containing Soda-Lime Borosilicate Glasses

Journal Article · Sun Jan 13 19:00:00 EST 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1566516

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Citation Formats

References (67)

Similar Records

Related Subjects