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Title: Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses

Abstract

Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.

Authors:
 [1];  [2]
  1. Univ. of North Texas, Denton, TX (United States)
  2. Univ. of North Texas, Denton, TX (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1399572
Report Number(s):
SAND-2017-9820J
Journal ID: ISSN 2397-2106; PII: 17
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
npj Materials Degradation
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2397-2106
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Du, Jincheng, and Rimsza, Jessica. Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses. United States: N. p., 2017. Web. doi:10.1038/s41529-017-0017-y.
Du, Jincheng, & Rimsza, Jessica. Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses. United States. doi:10.1038/s41529-017-0017-y.
Du, Jincheng, and Rimsza, Jessica. Fri . "Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses". United States. doi:10.1038/s41529-017-0017-y. https://www.osti.gov/servlets/purl/1399572.
@article{osti_1399572,
title = {Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses},
author = {Du, Jincheng and Rimsza, Jessica},
abstractNote = {Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.},
doi = {10.1038/s41529-017-0017-y},
journal = {npj Materials Degradation},
number = 1,
volume = 1,
place = {United States},
year = {2017},
month = {9}
}

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Works referenced in this record:

Nuclear Glass Durability: New Insight into Alteration Layer Properties
journal, August 2011

  • Gin, Stéphane; Guittonneau, Claire; Godon, Nicole
  • The Journal of Physical Chemistry C, Vol. 115, Issue 38
  • DOI: 10.1021/jp205477q

Aluminosilicate and borosilicate single 4-rings: Effects of counterions and water on structure, stability, and spectra
journal, March 1997


Computer modeling of water adsorption on silica and silicate glass fracture surfaces
journal, September 2003


Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores
journal, May 2012

  • Bourg, Ian C.; Steefel, Carl I.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 21
  • DOI: 10.1021/jp301299a

Leaching of borosilicate glasses. II. Model and Monte-Carlo simulations
journal, September 2004


Contribution of Monte Carlo Modeling to Understanding the Alteration of Nuclear Glasses by Water
journal, July 2006

  • Ledieu, Aurélien; Devreux, François; Barboux, Philippe
  • Nuclear Science and Engineering, Vol. 153, Issue 3
  • DOI: 10.13182/NSE06-A2614

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

  • Vienna, John D.; Ryan, Joseph V.; Gin, Stéphane
  • International Journal of Applied Glass Science, Vol. 4, Issue 4
  • DOI: 10.1111/ijag.12050

Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties
journal, January 2015

  • Hou, Dongshuai; Zhao, Tiejun; Ma, Hongyan
  • The Journal of Physical Chemistry C, Vol. 119, Issue 3
  • DOI: 10.1021/jp509292q

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

  • Zapol, Peter; He, Haiying; Kwon, Kideok D.
  • International Journal of Applied Glass Science, Vol. 4, Issue 4
  • DOI: 10.1111/ijag.12052

Quantum mechanical potential surfaces and calculations on minerals and molecular clusters: I. STO-3G and 6-31G* results
journal, October 1988

  • Lasaga, AntonioC.; Gibbs, G. V.
  • Physics and Chemistry of Minerals, Vol. 16, Issue 1
  • DOI: 10.1007/BF00201327

Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface
journal, February 2006

  • Lopes, Pedro E. M.; Murashov, Vladimir; Tazi, Mouhsine
  • The Journal of Physical Chemistry B, Vol. 110, Issue 6
  • DOI: 10.1021/jp055341j

Model for the Water−Amorphous Silica Interface:  The Undissociated Surface
journal, September 2007

  • Hassanali, Ali A.; Singer, Sherwin J.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 38
  • DOI: 10.1021/jp062971s

Water confined to a slab geometry: a review of recent computer simulation studies
journal, October 2004


Topological Disorder and Reactivity of Borosilicate Glasses:  Quantum Chemical Calculations and 17 O and 11 B NMR Study
journal, December 2001

  • Lee, Sung Keun; Musgrave, Charles B.; Zhao, Peidong
  • The Journal of Physical Chemistry B, Vol. 105, Issue 50
  • DOI: 10.1021/jp012119f

Oligomerization in silica sols
journal, June 1990

  • Feuston, B. P.; Garofalini, S. H.
  • The Journal of Physical Chemistry, Vol. 94, Issue 13
  • DOI: 10.1021/j100376a035

Silica transport during steam injection into oil sands
journal, January 1986


Silicate Glass and Mineral Dissolution:  Calculated Reaction Paths and Activation Energies for Hydrolysis of a Q 3 Si by H 3 O + Using Ab Initio Methods
journal, January 2006

  • Criscenti, Louise J.; Kubicki, James D.; Brantley, Susan L.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 1
  • DOI: 10.1021/jp044360a

Ab initio quantum mechanical studies of the kinetics and mechanisms of silicate dissolution: H+(H3O+) catalysis
journal, December 1994


Monte Carlo simulations of coupled diffusion and surface reactions during the aqueous corrosion of borosilicate glasses
journal, January 2015


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


Water–silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways
journal, October 2003

  • Du, Mao-Hua; Kolchin, Andrew; Cheng, Hai-Ping
  • The Journal of Chemical Physics, Vol. 119, Issue 13
  • DOI: 10.1063/1.1614211

A General Rate Equation for Nuclear Waste Glass Corrosion
journal, January 1984


Monte Carlo simulations of the dissolution of borosilicate glasses in near-equilibrium conditions
journal, May 2012


New techniques for modelling glass dissolution
journal, September 2001


Molecular Dynamics Investigation of Structure and Transport in the K2O-2SiO2 System Using a Partial Charge Based Model Potential
journal, October 1994

  • Balasubramanian, S.; Rao, K. J.
  • The Journal of Physical Chemistry, Vol. 98, Issue 42
  • DOI: 10.1021/j100093a031

Molecular dynamics computer simulations of silica surface structure and adsorption of water molecules
journal, April 1990


A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006

  • Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina
  • The Journal of Physical Chemistry B, Vol. 110, Issue 24
  • DOI: 10.1021/jp0611018

Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms
journal, November 2000

  • Walsh, Tiffany R.; Wilson, Mark; Sutton, Adrian P.
  • The Journal of Chemical Physics, Vol. 113, Issue 20
  • DOI: 10.1063/1.1320057

Influence of Ion-Associated Water on the Hydrolysis of Si−O Bonded Interactions
journal, February 2010

  • Wallace, Adam F.; Gibbs, G. V.; Dove, Patricia M.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 7
  • DOI: 10.1021/jp907851u

Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)
journal, January 2016


Ab initio simulations of hydroxylation and dehydroxylation reactions at surfaces: amorphous silica and brucite
journal, April 2002


SON68 nuclear glass dissolution kinetics: Current state of knowledge and basis of the new GRAAL model
journal, October 2008


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


Molecular simulation of water confined in nanoporous silica
journal, June 2010


Force fields for silicas and aluminophosphates based on ab initio calculations
journal, April 1990


Monte Carlo simulations of the corrosion of aluminoborosilicate glasses
journal, October 2013


Lattice Resistance to Hydrolysis of Si−O−Si Bonds of Silicate Minerals:  Ab Initio Calculations of a Single Water Attack onto the (001) and (111) β-Cristobalite Surfaces
journal, June 2000

  • Pelmenschikov, Alexander; Strandh, Helene; Pettersson, Lars G. M.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 24
  • DOI: 10.1021/jp994097r

Ab initio calculations on aluminosilicate Q 3 species; implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars
journal, August 1996

  • Kubicki, J. D.; Blake, G. A.; Apitz, S. E.
  • American Mineralogist, Vol. 81, Issue 7-8
  • DOI: 10.2138/am-1996-7-801

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


Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica
journal, August 2015

  • Rimsza, J. M.; Du, Jincheng
  • Journal of the American Ceramic Society, Vol. 98, Issue 12
  • DOI: 10.1111/jace.13731

The dissolution rates of natural glasses as a function of their composition at pH 4 and 10.6, and temperatures from 25 to 74°C
journal, December 2004

  • Wolff-Boenisch, Domenik; Gislason, Sigurdur R.; Oelkers, Eric H.
  • Geochimica et Cosmochimica Acta, Vol. 68, Issue 23
  • DOI: 10.1016/j.gca.2004.05.027

Quartz solubility at low temperatures
journal, July 1997


Mechanism of Dissolution of Neutral Silica Surfaces:  Including Effect of Self-Healing
journal, October 2001

  • Pelmenschikov, Alexander; Leszczynski, Jerzy; Pettersson, Lars G. M.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp011820g

Bridging oxygen as a site for proton adsorption on the vitreous silica surface
journal, August 2009

  • Lockwood, Glenn K.; Garofalini, Stephen H.
  • The Journal of Chemical Physics, Vol. 131, Issue 7
  • DOI: 10.1063/1.3205946

First-order dissolution rate law and the role of surface layers in glass performance assessment
journal, September 2001


ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy
journal, December 2015

  • Yeon, Jejoon; van Duin, Adri C. T.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 1
  • DOI: 10.1021/acs.jpcc.5b09784

Molecular Simulations of the Polymerization of Silicic Acid Molecules and Network Formation
journal, January 1994

  • Garofalini, Stephen H.; Martin, Glen
  • The Journal of Physical Chemistry, Vol. 98, Issue 4
  • DOI: 10.1021/j100055a044

Insight into silicate-glass corrosion mechanisms
journal, October 2008

  • Cailleteau, Céline; Angeli, Frédéric; Devreux, François
  • Nature Materials, Vol. 7, Issue 12
  • DOI: 10.1038/nmat2301

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


Open Scientific Questions about Nuclear Glass Corrosion
journal, January 2014


Shell-model molecular dynamics calculations of modified silicate glasses
journal, March 2006


Aqueous corrosion of borosilicate glass under acidic conditions: A new corrosion mechanism
journal, June 2010


Monte Carlo simulations of borosilicate glass corrosion: predictions for morphology and kinetics
journal, October 2004


Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations
journal, July 2014

  • Pierce, Eric M.; Frugier, Pierre; Criscenti, Louise J.
  • International Journal of Applied Glass Science, Vol. 5, Issue 4
  • DOI: 10.1111/ijag.12077

Hydrogen–sodium interdiffusion in borosilicate glasses investigated from first principles
journal, August 2006


Structure of Sodium Aluminosilicate Glasses
journal, October 1990


Morphological evolution of alteration layers formed during nuclear glass alteration: new evidence of a gel as a diffusive barrier
journal, March 2004


Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations
journal, October 2016

  • Rimsza, J. M.; Yeon, Jejoon; van Duin, A. C. T.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 43
  • DOI: 10.1021/acs.jpcc.6b07939

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
journal, November 2010

  • Mei, Donghai; Du, Jincheng; Neurock, Matthew
  • Industrial & Engineering Chemistry Research, Vol. 49, Issue 21
  • DOI: 10.1021/ie100999e

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH
journal, March 2008

  • Nangia, Shikha; Garrison, Barbara J.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 10
  • DOI: 10.1021/jp076243w

Reactive simulations of the activation barrier to dissolution of amorphous silica in water
journal, January 2014

  • Kagan, Michael; Lockwood, Glenn K.; Garofalini, Stephen H.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 20
  • DOI: 10.1039/C4CP00030G

Modeling the Water−Bioglass Interface by Ab Initio Molecular Dynamics Simulations
journal, May 2009

  • Tilocca, Antonio; Cormack, Alastair N.
  • ACS Applied Materials & Interfaces, Vol. 1, Issue 6
  • DOI: 10.1021/am900198t

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces
journal, May 2008

  • Rimola, Albert; Ugliengo, Piero
  • The Journal of Chemical Physics, Vol. 128, Issue 20
  • DOI: 10.1063/1.2929827

Water solubility in calcium aluminosilicate glasses investigated by first principles techniques
journal, December 2010

  • Bouyer, Frédéric; Geneste, Grégory; Ispas, Simona
  • Journal of Solid State Chemistry, Vol. 183, Issue 12
  • DOI: 10.1016/j.jssc.2010.08.031

Kinetics of amorphous silica dissolution and the paradox of the silica polymorphs
journal, July 2008

  • Dove, P. M.; Han, N.; Wallace, A. F.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 29
  • DOI: 10.1073/pnas.0803798105

Surface structures of sodium borosilicate glasses from molecular dynamics simulations
journal, March 2017

  • Ren, Mengguo; Deng, Lu; Du, Jincheng
  • Journal of the American Ceramic Society, Vol. 100, Issue 6
  • DOI: 10.1111/jace.14654

ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
journal, May 2003

  • van Duin, Adri C. T.; Strachan, Alejandro; Stewman, Shannon
  • The Journal of Physical Chemistry A, Vol. 107, Issue 19
  • DOI: 10.1021/jp0276303

Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations
journal, May 2017


Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals
journal, February 2009

  • Morrow, Christin P.; Nangia, Shikha; Garrison, Barbara J.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 7
  • DOI: 10.1021/jp8079099

On the effect of glass composition in the dissolution of glasses by water
journal, January 2008


A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

  • Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
  • The Journal of Chemical Physics, Vol. 132, Issue 17
  • DOI: 10.1063/1.3407433

Protective properties and dissolution ability of the gel formed during nuclear glass alteration
journal, June 2005


Dissociative Water Potential for Molecular Dynamics Simulations
journal, August 2007

  • Mahadevan, T. S.; Garofalini, S. H.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 30
  • DOI: 10.1021/jp072530o

The medium range structure of sodium silicate glasses: a molecular dynamics simulation
journal, December 2004


Monte Carlo Modelling of Glass Dissolution: Comparison with Experiments
journal, January 2000


Lifetimes of Excess Protons in Water Using a Dissociative Water Potential
journal, April 2013

  • Lockwood, Glenn K.; Garofalini, Stephen H.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 15
  • DOI: 10.1021/jp310300x

Interatomic potentials for SiO2
journal, January 1984

  • Sanders, M. J.; Leslie, M.; Catlow, C. R. A.
  • Journal of the Chemical Society, Chemical Communications, Issue 19
  • DOI: 10.1039/c39840001271

Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
journal, February 2008

  • Mahadevan, T. S.; Garofalini, S. H.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 5
  • DOI: 10.1021/jp076936c

Achieving long time scale simulations of glass-forming systems
journal, May 2012


Modelling Glass Dissolution with a Monte Carlo Technique
journal, January 1995


Calcium silicate hydrate from dry to saturated state: Structure, dynamics and mechanical properties
journal, April 2014


Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 115, Issue 21
  • DOI: 10.1063/1.1415500

Water adsorption on amorphous silica surfaces: a Car–Parrinello simulation study
journal, June 2005

  • Mischler, Claus; Horbach, Jürgen; Kob, Walter
  • Journal of Physics: Condensed Matter, Vol. 17, Issue 26
  • DOI: 10.1088/0953-8984/17/26/001

The BRAG and GM2003 Models for Glass Dissolution
journal, January 2006


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