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

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

Abstract

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. Themore »« less

Authors:

^[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

Publication Date:: Tue May 04 00:00:00 EDT 2021

Sponsoring Org.:: USDOE

OSTI Identifier:: 1781134

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of the American Ceramic Society

Additional Journal Information:: Journal Name: Journal of the American Ceramic Society Journal Volume: 104 Journal Issue: 9; Journal ID: ISSN 0002-7820

Publisher:: Wiley-Blackwell

Country of Publication:: United States

Language:: English

Citation Formats


                    Du, Jincheng, Lu, Xiaonan, Gin, Stéphane, Delaye, Jean‐Marc, Deng, Lu, Taron, Melanie, Bisbrouck, Nicolas, Bauchy, Mathieu, and Vienna, John D. Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations.  United States: N. p., 2021. 
Web.  doi:10.1111/jace.17857.

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                    Du, Jincheng, Lu, Xiaonan, Gin, Stéphane, Delaye, Jean‐Marc, Deng, Lu, Taron, Melanie, Bisbrouck, Nicolas, Bauchy, Mathieu, & Vienna, John D. Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations.  United States.  https://doi.org/10.1111/jace.17857

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                    Du, Jincheng, Lu, Xiaonan, Gin, Stéphane, Delaye, Jean‐Marc, Deng, Lu, Taron, Melanie, Bisbrouck, Nicolas, Bauchy, Mathieu, and Vienna, John D. Tue .  
"Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations".  United States.  https://doi.org/10.1111/jace.17857.

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@article{osti_1781134,

  title        = {Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations},

  author       = {Du, Jincheng and Lu, Xiaonan and Gin, Stéphane and Delaye, Jean‐Marc and Deng, Lu and Taron, Melanie and Bisbrouck, Nicolas and Bauchy, Mathieu and Vienna, John D.},

  abstractNote = {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.},

  doi          = {10.1111/jace.17857},

  journal      = {Journal of the American Ceramic Society},

  number       = 9,

  volume       = 104,

  place        = {United States},

  year         = {Tue May 04 00:00:00 EDT 2021},

  month        = {Tue May 04 00:00:00 EDT 2021}

}

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

Abstract

Citation Formats

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Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy journal, October 2012

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

Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations journal, August 2003

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

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

A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses journal, February 2021

Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations journal, August 2005

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

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

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

Composition and structure dependence of the properties of lithium borophosphate glasses showing boron anomaly journal, December 2009

Prediction of refractive indices of linear polymers by a four-descriptor QSPR model journal, December 2004

Glass dissolution rate measurement and calculation revisited journal, August 2016

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

Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study journal, February 2018

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses journal, June 2018

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

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces journal, October 2005

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

Prediction of high weight polymers glass transition temperature using RBF neural networks journal, March 2005

Current state of knowledge of nuclear waste glass corrosion mechanisms: the case of R7T7 glass journal, January 1992

11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content journal, October 1983

Ring size distribution in silicate glasses revealed by neutron scattering first sharp diffraction peak analysis journal, July 2019

Global Model for Calculating Room-Temperature Glass Density from the Composition journal, August 2007

Fundamental Condition of Glass Formation journal, September 1947

Development of empirical potentials for sodium borosilicate glass systems journal, September 2011

Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2 journal, March 1978

Nuclear Waste Vitrification in the United States: Recent Developments and Future Options: Nuclear Waste Vitrification in the United States. journal, September 2010

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses journal, June 2011

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study journal, September 2006

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

Correlation and Prediction of the Refractive Indices of Polymers by QSPR journal, November 1998

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure journal, September 2020

Open Scientific Questions about Nuclear Glass Corrosion journal, January 2014

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses journal, February 2017

Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations journal, October 2006

Resumption of Alteration at High Temperature and pH: Rates Measurements and Comparison with Initial Rates journal, January 2014

QSPR studies on refractive indices of structurally heterogeneous polymers journal, January 2015

Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers journal, March 1998

Molecular mechanisms for corrosion of silica and silicate glasses journal, November 1994

Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations journal, June 2002

QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN journal, July 2007

Reprint of: Review of bioactive glass: From Hench to hybrids journal, September 2015

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part I: Physical properties journal, September 2020

Topological Principles of Borosilicate Glass Chemistry journal, November 2011

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

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses journal, March 2018

An alternative view of the degradation of bioglass journal, January 1996

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

Bioactive Glasses-Structure and Properties journal, March 2015

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

Turning nuclear waste into glass journal, February 2015

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

Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations journal, March 2019

Efficient algorithm for primitive ring statistics in topological networks journal, June 2002

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

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions journal, February 2018

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning journal, February 2021

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

The split network analysis for exploring composition–structure correlations in multi-component glasses: I. Rationalizing bioactivity-composition trends of bioglasses journal, March 2011

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 journal, January 2018

Correlation between the glass transition temperatures and multipole moments for polymers journal, January 2007

Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model journal, April 2006

Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures
journal, July 2008

Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy
journal, October 2012

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
journal, October 2018

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

Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, August 2003

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

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

A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses
journal, February 2021

Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations
journal, August 2005

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

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

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

Composition and structure dependence of the properties of lithium borophosphate glasses showing boron anomaly
journal, December 2009

Prediction of refractive indices of linear polymers by a four-descriptor QSPR model
journal, December 2004

Glass dissolution rate measurement and calculation revisited
journal, August 2016

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

Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
journal, February 2018

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses
journal, June 2018

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

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, October 2005

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

Prediction of high weight polymers glass transition temperature using RBF neural networks
journal, March 2005

Current state of knowledge of nuclear waste glass corrosion mechanisms: the case of R7T7 glass
journal, January 1992

11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content
journal, October 1983

Ring size distribution in silicate glasses revealed by neutron scattering first sharp diffraction peak analysis
journal, July 2019

Global Model for Calculating Room-Temperature Glass Density from the Composition
journal, August 2007

Fundamental Condition of Glass Formation
journal, September 1947

Development of empirical potentials for sodium borosilicate glass systems
journal, September 2011

Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2
journal, March 1978

Nuclear Waste Vitrification in the United States: Recent Developments and Future Options: Nuclear Waste Vitrification in the United States.
journal, September 2010

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses
journal, June 2011

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study
journal, September 2006

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

Correlation and Prediction of the Refractive Indices of Polymers by QSPR
journal, November 1998

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure
journal, September 2020

Open Scientific Questions about Nuclear Glass Corrosion
journal, January 2014

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses
journal, February 2017

Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations
journal, October 2006

Resumption of Alteration at High Temperature and pH: Rates Measurements and Comparison with Initial Rates
journal, January 2014

QSPR studies on refractive indices of structurally heterogeneous polymers
journal, January 2015

Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers
journal, March 1998

Molecular mechanisms for corrosion of silica and silicate glasses
journal, November 1994

Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, June 2002

QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN
journal, July 2007

Reprint of: Review of bioactive glass: From Hench to hybrids
journal, September 2015

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part I: Physical properties
journal, September 2020

Topological Principles of Borosilicate Glass Chemistry
journal, November 2011

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

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses
journal, March 2018

An alternative view of the degradation of bioglass
journal, January 1996

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

Bioactive Glasses-Structure and Properties
journal, March 2015

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

Turning nuclear waste into glass
journal, February 2015

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

Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations
journal, March 2019

Efficient algorithm for primitive ring statistics in topological networks
journal, June 2002

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

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions
journal, February 2018

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning
journal, February 2021

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

The split network analysis for exploring composition–structure correlations in multi-component glasses: I. Rationalizing bioactivity-composition trends of bioglasses
journal, March 2011

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
journal, January 2018

Correlation between the glass transition temperatures and multipole moments for polymers
journal, January 2007

Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model
journal, April 2006