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

Abstract

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 modelmore »« less

Authors:

^[1];

^[2];

^[3];

^[1];

^[2]

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

Publication Date:: Mon Oct 17 00:00:00 EDT 2022

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

OSTI Identifier:: 1923312

Report Number(s):: PNNL-SA-176987
Journal ID: ISSN 0002-7820

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

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the American Ceramic Society

Additional Journal Information:: Journal Volume: 106; Journal Issue: 2; Journal ID: ISSN 0002-7820

Publisher:: American Ceramic Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; atomistic simulation; glass dissolution; polyhedral linkage; vanadium oxide

Citation Formats


                    Lu, Xiaonan, Deng, Lu, Gin, Stéphane, Parruzot, Benjamin, Reiser, Joelle T., Ryan, Joseph V., Vienna, John D., and Du, Jincheng. Predicting initial dissolution rates using structural features from molecular dynamics simulations.  United States: N. p., 2022. 
Web.  doi:10.1111/jace.18850.

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                    Lu, Xiaonan, Deng, Lu, Gin, Stéphane, Parruzot, Benjamin, Reiser, Joelle T., Ryan, Joseph V., Vienna, John D., & Du, Jincheng. Predicting initial dissolution rates using structural features from molecular dynamics simulations.  United States.  https://doi.org/10.1111/jace.18850

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                    Lu, Xiaonan, Deng, Lu, Gin, Stéphane, Parruzot, Benjamin, Reiser, Joelle T., Ryan, Joseph V., Vienna, John D., and Du, Jincheng. Mon .  
"Predicting initial dissolution rates using structural features from molecular dynamics simulations".  United States.  https://doi.org/10.1111/jace.18850.  https://www.osti.gov/servlets/purl/1923312.

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@article{osti_1923312,

  title        = {Predicting initial dissolution rates using structural features from molecular dynamics simulations},

  author       = {Lu, Xiaonan and Deng, Lu and Gin, Stéphane and Parruzot, Benjamin and Reiser, Joelle T. and Ryan, Joseph V. and Vienna, John D. and Du, Jincheng},

  abstractNote = {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.},

  doi          = {10.1111/jace.18850},

  journal      = {Journal of the American Ceramic Society},

  number       = 2,

  volume       = 106,

  place        = {United States},

  year         = {Mon Oct 17 00:00:00 EDT 2022},

  month        = {Mon Oct 17 00:00:00 EDT 2022}

}

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

Abstract

Citation Formats

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Network structure in alteration layer of boroaluminosilicate glass formed by aqueous corrosion journal, February 2021

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses journal, July 2009

Deciphering the non-linear impact of Al on chemical durability of silicate glass journal, February 2022

The story of Bioglass® journal, November 2006

Vanadium and chromium redox behavior in borosilicate nuclear waste glasses journal, July 2011

Vapor hydration of SON68 glass from 90°C to 200°C: A kinetic study and corrosion products investigation journal, October 2012

Predicting radioactive waste glass dissolution with machine learning journal, April 2020

Vanadium in Borosilicate Glass journal, October 2014

An international initiative on long-term behavior of high-level nuclear waste glass journal, June 2013

First investigations of the influence of IVB elements (Ti, Zr, and Hf) on the chemical durability of soda-lime borosilicate glasses journal, October 2010

Non-linear effects of alumina concentration on Product Consistency Test response of waste glasses journal, December 2018

Glass dissolution rate measurement and calculation revisited journal, August 2016

Physical and optical properties of the International Simple Glass journal, April 2019

Predicting the dissolution kinetics of silicate glasses using machine learning journal, May 2018

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses journal, January 2019

Impact of Zn, Mg, Ni and Co elements on glass alteration: Additive effects journal, March 2016

Qualitative and Quantitative Structure−Property Relationships Analysis of Multicomponent Potential Bioglasses journal, March 2005

Glass Property-Composition Models for Support of Hanford WTP LAW Facility Operation report, March 2022

Aqueous alteration of silicate glass: state of knowledge and perspectives journal, August 2021

Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses journal, November 2016

Selective Synthesis of Lithium Ion-Conductive β-LiVOPO 4 Crystals via Glass-Ceramic Processing journal, December 2008

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses journal, October 2018

Towards a unifying mechanistic model for silicate glass corrosion journal, September 2018

Atomistic computer simulations of water interactions and dissolution of inorganic glasses journal, November 2017

Vanadium(V) oxyanions: interactions of vanadate with 1,1,1-tris(hydroxymethyl)ethane and with the buffer tris(hydroxymethyl)aminomethane journal, April 1988

Prediction of the Young's modulus of silicate glasses by topological constraint theory journal, June 2019

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations journal, May 2021

Sulfur behavior in silicate glasses and melts: Implications for sulfate incorporation in nuclear waste glasses as a function of alkali cation and V2O5 content journal, January 2007

Forty years of durability assessment of nuclear waste glass by standard methods journal, December 2021

Borosilicate glass alteration driven by magnesium carbonates journal, January 2012

Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review journal, March 2019

A comparative review of the aqueous corrosion of glasses, crystalline ceramics, and metals journal, May 2018

Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses? journal, March 2020

X-ray absorption studies of vanadium valence and local environment in borosilicate waste glasses using vanadium sulfide, silicate, and oxide standards journal, March 2002

Corrosion of the International Simple Glass under acidic to hyperalkaline conditions journal, September 2018

Insight into silicate-glass corrosion mechanisms journal, October 2008

New High Capacity Cathode Materials for Rechargeable Li-ion Batteries: Vanadate-Borate Glasses journal, November 2014

The Role of Water Diffusion in the Corrosion of the French Nuclear Waste Glass SON 68 under Solution Saturation Conditions journal, January 2003

Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study journal, November 2021

Toward Understanding the Effect of Low-Activity Waste Glass Composition on Sulfur Solubility journal, July 2014

Effect of V 2 O 5 on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass journal, April 2020

Calculation of thermal expansion coefficient of glasses based on topological constraint theory journal, October 2016

Predicting the dissolution kinetics of silicate glasses by topology-informed machine learning journal, August 2019

The dissolution behavior of borosilicate glasses in far-from equilibrium conditions journal, April 2018

Statistical Mechanical Modeling of Borate Glass Structure and Topology: Prediction of Superstructural Units and Glass Transition Temperature journal, January 2019

Impacts of glass composition, pH, and temperature on glass forward dissolution rate journal, August 2018

Initial Dissolution Rate of the International Simple Glass as a Function of pH and Temperature Measured Using Microchannel Flow-Through Test Method journal, October 2013

Machine learning as a tool to design glasses with controlled dissolution for healthcare applications journal, April 2020

The fate of silicon during glass corrosion under alkaline conditions: A mechanistic and kinetic study with the International Simple Glass journal, February 2015

New Insight into the Residual Rate of Borosilicate Glasses: Effect of S/V and Glass Composition journal, October 2013

Resumption of nuclear glass alteration: State of the art journal, May 2014

Topological Control on Silicates’ Dissolution Kinetics journal, April 2016

Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis journal, February 2022

Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal journal, July 2019

Influence of iron on the alteration of the SON68 nuclear glass in the Callovo-Oxfordian groundwater
journal, January 2019

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective
book, January 2015

Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations
journal, February 2020

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses
journal, November 2013

First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass
journal, November 2013

Structure--property relationship and chemical durability of magnesium-containing borosilicate glasses with insight from topological constraints
journal, July 2022

Recent Advances in Corrosion Science Applicable To Disposal of High-Level Nuclear Waste
journal, July 2021

Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations
journal, January 2022

Network structure in alteration layer of boroaluminosilicate glass formed by aqueous corrosion
journal, February 2021

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses
journal, July 2009

Deciphering the non-linear impact of Al on chemical durability of silicate glass
journal, February 2022

The story of Bioglass®
journal, November 2006

Vanadium and chromium redox behavior in borosilicate nuclear waste glasses
journal, July 2011

Vapor hydration of SON68 glass from 90°C to 200°C: A kinetic study and corrosion products investigation
journal, October 2012

Predicting radioactive waste glass dissolution with machine learning
journal, April 2020

Vanadium in Borosilicate Glass
journal, October 2014

An international initiative on long-term behavior of high-level nuclear waste glass
journal, June 2013

First investigations of the influence of IVB elements (Ti, Zr, and Hf) on the chemical durability of soda-lime borosilicate glasses
journal, October 2010

Non-linear effects of alumina concentration on Product Consistency Test response of waste glasses
journal, December 2018

Glass dissolution rate measurement and calculation revisited
journal, August 2016

Physical and optical properties of the International Simple Glass
journal, April 2019

Predicting the dissolution kinetics of silicate glasses using machine learning
journal, May 2018

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO ₂ -Containing Soda-Lime Borosilicate Glasses
journal, January 2019

Impact of Zn, Mg, Ni and Co elements on glass alteration: Additive effects
journal, March 2016

Qualitative and Quantitative Structure−Property Relationships Analysis of Multicomponent Potential Bioglasses
journal, March 2005

Glass Property-Composition Models for Support of Hanford WTP LAW Facility Operation
report, March 2022

Aqueous alteration of silicate glass: state of knowledge and perspectives
journal, August 2021

Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses
journal, November 2016

Selective Synthesis of Lithium Ion-Conductive β-LiVOPO ₄ Crystals via Glass-Ceramic Processing
journal, December 2008

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses
journal, October 2018

Towards a unifying mechanistic model for silicate glass corrosion
journal, September 2018

Atomistic computer simulations of water interactions and dissolution of inorganic glasses
journal, November 2017

Vanadium(V) oxyanions: interactions of vanadate with 1,1,1-tris(hydroxymethyl)ethane and with the buffer tris(hydroxymethyl)aminomethane
journal, April 1988

Prediction of the Young's modulus of silicate glasses by topological constraint theory
journal, June 2019

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations
journal, May 2021

Sulfur behavior in silicate glasses and melts: Implications for sulfate incorporation in nuclear waste glasses as a function of alkali cation and V₂O₅ content
journal, January 2007

Forty years of durability assessment of nuclear waste glass by standard methods
journal, December 2021

Borosilicate glass alteration driven by magnesium carbonates
journal, January 2012

Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review
journal, March 2019

A comparative review of the aqueous corrosion of glasses, crystalline ceramics, and metals
journal, May 2018

Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?
journal, March 2020

X-ray absorption studies of vanadium valence and local environment in borosilicate waste glasses using vanadium sulfide, silicate, and oxide standards
journal, March 2002

Corrosion of the International Simple Glass under acidic to hyperalkaline conditions
journal, September 2018

Insight into silicate-glass corrosion mechanisms
journal, October 2008

New High Capacity Cathode Materials for Rechargeable Li-ion Batteries: Vanadate-Borate Glasses
journal, November 2014

The Role of Water Diffusion in the Corrosion of the French Nuclear Waste Glass SON 68 under Solution Saturation Conditions
journal, January 2003

Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
journal, November 2021

Toward Understanding the Effect of Low-Activity Waste Glass Composition on Sulfur Solubility
journal, July 2014

Effect of V ₂ O ₅ on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass
journal, April 2020

Calculation of thermal expansion coefficient of glasses based on topological constraint theory
journal, October 2016

Predicting the dissolution kinetics of silicate glasses by topology-informed machine learning
journal, August 2019

The dissolution behavior of borosilicate glasses in far-from equilibrium conditions
journal, April 2018

Statistical Mechanical Modeling of Borate Glass Structure and Topology: Prediction of Superstructural Units and Glass Transition Temperature
journal, January 2019

Impacts of glass composition, pH, and temperature on glass forward dissolution rate
journal, August 2018

Initial Dissolution Rate of the International Simple Glass as a Function of pH and Temperature Measured Using Microchannel Flow-Through Test Method
journal, October 2013

Machine learning as a tool to design glasses with controlled dissolution for healthcare applications
journal, April 2020

The fate of silicon during glass corrosion under alkaline conditions: A mechanistic and kinetic study with the International Simple Glass
journal, February 2015

New Insight into the Residual Rate of Borosilicate Glasses: Effect of S/V and Glass Composition
journal, October 2013

Resumption of nuclear glass alteration: State of the art
journal, May 2014

Topological Control on Silicates’ Dissolution Kinetics
journal, April 2016

Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis
journal, February 2022

Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal
journal, July 2019