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Volumn 5, Issue 4, 2014, Pages 421-435

Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations

Author keywords

[No Author keywords available]

Indexed keywords

GLASS; GLASS INDUSTRY; MOLECULAR DYNAMICS; MONTE CARLO METHODS; RADIOISOTOPES; REACTION KINETICS;

EID: 84914142841     PISSN: 20411286     EISSN: 20411294     Source Type: Journal    
DOI: 10.1111/ijag.12077     Document Type: Article
Times cited : (40)

References (98)
  • 1
    • 33745200502 scopus 로고    scopus 로고
    • Nuclear Reincarnation
    • E. Marris, "Nuclear Reincarnation, " Nature, 441 796-797 (2006).
    • (2006) Nature , vol.441 , pp. 796-797
    • Marris, E.1
  • 2
    • 23844441210 scopus 로고    scopus 로고
    • Is the Friendly Atom Poised for a Comeback
    • E. Marshall, "Is the Friendly Atom Poised for a Comeback, " Science, 309 1168-1169 (2005).
    • (2005) Science , vol.309 , pp. 1168-1169
    • Marshall, E.1
  • 3
    • 34248662421 scopus 로고    scopus 로고
    • The Nuclear Fuel Cycle: Environmental Aspects
    • R. Ewing, "The Nuclear Fuel Cycle: Environmental Aspects, " Elem. Int. Mag. Mineral. Geochem. Petrol., 2 331-334 (2006).
    • (2006) Elem. Int. Mag. Mineral. Geochem. Petrol. , vol.2 , pp. 331-334
    • Ewing, R.1
  • 4
    • 84881434969 scopus 로고    scopus 로고
    • An International Initiative on Long-Term Behavior of High-Level Nuclear Waste Glass
    • S. Gin et al., "An International Initiative on Long-Term Behavior of High-Level Nuclear Waste Glass, " Mater. Today, 16 243-248 (2013).
    • (2013) Mater. Today , vol.16 , pp. 243-248
    • Gin, S.1
  • 5
    • 84903076140 scopus 로고    scopus 로고
    • Development of Long-Term Behavior Models for Radioactive Waste Forms
    • ed., M. Ojovan. Woodhead Publishing Limited, Cambridge, U.K.
    • D. Bacon and E. M. Pierce, "Development of Long-Term Behavior Models for Radioactive Waste Forms;" Hanbook of Advanced Radioactive Waste Conditioning Technologies, ed., M. Ojovan . Woodhead Publishing Limited, Cambridge, U.K., 433-454, 2011.
    • (2011) Hanbook of Advanced Radioactive Waste Conditioning Technologies , pp. 433-454
    • Bacon, D.1    Pierce, E.M.2
  • 6
    • 80054775326 scopus 로고    scopus 로고
    • Combined Experimental and Computational Approach to Predict the Glass-Water Reaction
    • E. M. Pierce and D. Bacon, "Combined Experimental and Computational Approach to Predict the Glass-Water Reaction, " Nucl. Technol., 176 22-39 (2011).
    • (2011) Nucl. Technol. , vol.176 , pp. 22-39
    • Pierce, E.M.1    Bacon, D.2
  • 7
    • 84856134349 scopus 로고    scopus 로고
    • Unifying Natural and Laboratory Chemical Weathering With Interfacial Dissolution-Reprecipitation: A Study Based on the Nano-Meter Scale Chemistry of Fluid-Silicate Interfaces
    • R. Hellman et al., "Unifying Natural and Laboratory Chemical Weathering With Interfacial Dissolution-Reprecipitation: A Study Based on the Nano-Meter Scale Chemistry of Fluid-Silicate Interfaces, " Chem. Geol., 294-295 203-216 (2012).
    • (2012) Chem. Geol. , vol.294-295 , pp. 203-216
    • Hellman, R.1
  • 8
    • 77955428836 scopus 로고    scopus 로고
    • Aqueous Corrosion of Borosilicate Glass Under Acidic Conditions: A new Corrosion Mechanism
    • T. Geisler, A. Janssen, D. Scheiter, T. Stephan, J. Berndt, and A. Putnis, "Aqueous Corrosion of Borosilicate Glass Under Acidic Conditions: A new Corrosion Mechanism, " J. Non-Cryst. Solids, 356 1458-1465 (2010).
    • (2010) J. Non-Cryst. Solids , vol.356 , pp. 1458-1465
    • Geisler, T.1    Janssen, A.2    Scheiter, D.3    Stephan, T.4    Berndt, J.5    Putnis, A.6
  • 10
    • 0002864107 scopus 로고
    • Kinetics of Formation of Leached Layers on Glass Surfaces
    • Z. Boksay, G. Bouquet, and S. Dobos, "Kinetics of Formation of Leached Layers on Glass Surfaces, " Phys. Chem. Glasses, 9 69-71 (1968).
    • (1968) Phys. Chem. Glasses , vol.9 , pp. 69-71
    • Boksay, Z.1    Bouquet, G.2    Dobos, S.3
  • 11
    • 0016592920 scopus 로고
    • Interdiffusion of Hydrogen and Alkali Ions in a Glass Surface
    • R. H. Doremus, "Interdiffusion of Hydrogen and Alkali Ions in a Glass Surface, " J. Non-Cryst. Solids, 19 137-144 (1975).
    • (1975) J. Non-Cryst. Solids , vol.19 , pp. 137-144
    • Doremus, R.H.1
  • 12
    • 0022187801 scopus 로고
    • A General Rate Equation for Nuclear Waste Glass Corrosion
    • B. Grambow, "A General Rate Equation for Nuclear Waste Glass Corrosion, " Mater. Res. Soc. Symp. Proc., 44 15-27 (1985).
    • (1985) Mater. Res. Soc. Symp. Proc. , vol.44 , pp. 15-27
    • Grambow, B.1
  • 13
    • 0019897571 scopus 로고
    • Thermodynamic and Kinetic Constraints on Reaction Rates Among Minerals and Aqueous Solutions. I. Theoretical Considerations
    • P. Åagaard and H. C. Helgeson, "Thermodynamic and Kinetic Constraints on Reaction Rates Among Minerals and Aqueous Solutions. I. Theoretical Considerations, " Am. J. Sci., 282 237-285 (1982).
    • (1982) Am. J. Sci. , vol.282 , pp. 237-285
    • Åagaard, P.1    Helgeson, H.C.2
  • 14
    • 2142746284 scopus 로고
    • The Activated Complex in Chemical Reactions
    • H. Eyring, "The Activated Complex in Chemical Reactions, " J. Chem. Phys., 3 107-114 (1935).
    • (1935) J. Chem. Phys. , vol.3 , pp. 107-114
    • Eyring, H.1
  • 16
    • 0035449494 scopus 로고    scopus 로고
    • First-Order Dissolution Rate Law and the Role of Surface Layers in Glass Performance Assessment
    • B. Grambow and R. Müller, "First-Order Dissolution Rate Law and the Role of Surface Layers in Glass Performance Assessment, " J. Nucl. Mater., 298 112-124 (2001).
    • (2001) J. Nucl. Mater. , vol.298 , pp. 112-124
    • Grambow, B.1    Müller, R.2
  • 18
    • 84914140793 scopus 로고    scopus 로고
    • A Critical Evaluation of the Dissolution Mechanisms of High-level Waste Glasses in Conditions of Relevance for Geological Disposal (GLAMOR)
    • P. Van Iseghem et al., "A Critical Evaluation of the Dissolution Mechanisms of High-level Waste Glasses in Conditions of Relevance for Geological Disposal (GLAMOR), " European Atomic Energy Commission, 2001.
    • (2001) European Atomic Energy Commission
    • Van Iseghem, P.1
  • 19
    • 84914175782 scopus 로고    scopus 로고
    • GLAMOR- or How We Achieve a Common Understanding on the Decrease of Glass Dissolution Kinetics Through International Cooperation
    • P. Van Iseghem et al., "GLAMOR- or How We Achieve a Common Understanding on the Decrease of Glass Dissolution Kinetics Through International Cooperation, " J. S. C. Acad. Sci., 9 9-12 (2011).
    • (2011) J. S. C. Acad. Sci. , vol.9 , pp. 9-12
    • Van Iseghem, P.1
  • 20
    • 0001609914 scopus 로고
    • Thermodynamic of Hydrothermal Systems at Elevated Temperatures and Pressures
    • H. Helgeson, "Thermodynamic of Hydrothermal Systems at Elevated Temperatures and Pressures, " Am. J. Sci., 267 729-804 (1969).
    • (1969) Am. J. Sci. , vol.267 , pp. 729-804
    • Helgeson, H.1
  • 21
    • 84891080036 scopus 로고    scopus 로고
    • Thermodynamics and Kinetics of Water-Rock Interaction
    • ed., J. Rosso. Mineralogical Society of America, Chantilly, Virginia
    • E. H. Oelkers and J. Schott, "Thermodynamics and Kinetics of Water-Rock Interaction;" Reviews in Mineralogy & Geochemistry, ed., J. Rosso . Mineralogical Society of America, Chantilly, Virginia, 1-569, 2009.
    • (2009) Reviews in Mineralogy & Geochemistry , pp. 1-569
    • Oelkers, E.H.1    Schott, J.2
  • 23
    • 84914140792 scopus 로고    scopus 로고
    • User's guide to PHREEQC (version 2): A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations, Water-resources investigations report. U.S. Geological Survey, Denver, Colorado
    • D. L. Parkhurst and C. A. J. Appelo, User's guide to PHREEQC (version 2): A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations, Water-resources investigations report. U.S. Geological Survey, Denver, Colorado, 1999.
    • (1999)
    • Parkhurst, D.L.1    Appelo, C.A.J.2
  • 25
    • 0035449492 scopus 로고    scopus 로고
    • Near-Field Performance Assessment for a Low-Activity Waste Glass Disposal System: Laboratory Testing to Modeling Results
    • B. P. McGrail et al., "Near-Field Performance Assessment for a Low-Activity Waste Glass Disposal System: Laboratory Testing to Modeling Results, " J. Nucl. Mater., 298 95 (2001).
    • (2001) J. Nucl. Mater. , vol.298 , pp. 95
    • McGrail, B.P.1
  • 26
    • 52349100249 scopus 로고    scopus 로고
    • Son68 Nuclear Glass Dissolution Kinetics: Current State of Knowledge and Basis of the New GRAAL Model
    • P. Frugier et al., "Son68 Nuclear Glass Dissolution Kinetics: Current State of Knowledge and Basis of the New GRAAL Model, " J. Nucl. Mater., 380 8-21 (2008).
    • (2008) J. Nucl. Mater. , vol.380 , pp. 8-21
    • Frugier, P.1
  • 27
    • 84883437876 scopus 로고    scopus 로고
    • Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses'
    • S. Kerisit, J. V. Ryan, and E. M. Pierce, "Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses', " J. Non-Cryst. Solids, 378 273-281 (2013).
    • (2013) J. Non-Cryst. Solids , vol.378 , pp. 273-281
    • Kerisit, S.1    Ryan, J.V.2    Pierce, E.M.3
  • 28
    • 84859882463 scopus 로고    scopus 로고
    • Monte Carlo Simulations of the Dissolution of Borosilicate Glasses in Near-Equilibrium Conditions
    • S. Kerisit and E. M. Pierce, "Monte Carlo Simulations of the Dissolution of Borosilicate Glasses in Near-Equilibrium Conditions, " J. Non-Cryst. Solids, 358 1324-1332 (2012).
    • (2012) J. Non-Cryst. Solids , vol.358 , pp. 1324-1332
    • Kerisit, S.1    Pierce, E.M.2
  • 29
    • 56749169173 scopus 로고    scopus 로고
    • Insight Into Silicate-Glass Corrosion Mechanisms
    • C. Cailleteau et al., "Insight Into Silicate-Glass Corrosion Mechanisms, " Nat. Mater., 7 978-983 (2008).
    • (2008) Nat. Mater. , vol.7 , pp. 978-983
    • Cailleteau, C.1
  • 31
    • 67651119883 scopus 로고    scopus 로고
    • Application of the GRAAL Model to Leaching Experiments With Son68 Nuclear Glass in Initially Pure Water
    • P. Frugier, T. Chave, S. Gin, and J. Lartigue, "Application of the GRAAL Model to Leaching Experiments With Son68 Nuclear Glass in Initially Pure Water, " J. Nucl. Mater., 392 552-567 (2009).
    • (2009) J. Nucl. Mater. , vol.392 , pp. 552-567
    • Frugier, P.1    Chave, T.2    Gin, S.3    Lartigue, J.4
  • 32
    • 84877117555 scopus 로고    scopus 로고
    • Contribution of Atom-Probe Tomography to a Better Understanding of Glass Alteration Mechanisms: Application to a Nuclear Glass Specimen Altered 25 Years in Granitic Environment
    • S. Gin, J. V. Ryan, D. Schreiber, J. Neeway, and M. Cabie, "Contribution of Atom-Probe Tomography to a Better Understanding of Glass Alteration Mechanisms: Application to a Nuclear Glass Specimen Altered 25 Years in Granitic Environment, " Chem. Geol., 349-350 99-109 (2013).
    • (2013) Chem. Geol. , vol.349-350 , pp. 99-109
    • Gin, S.1    Ryan, J.V.2    Schreiber, D.3    Neeway, J.4    Cabie, M.5
  • 33
    • 0038036487 scopus 로고    scopus 로고
    • Module-Oriented Modeling of Reactive Transport With HYTEC
    • J. Van der Lee, L. De Windt, V. Lagneau, and P. Goblet, "Module-Oriented Modeling of Reactive Transport With HYTEC, " Comput. Geosci., 29 265-275 (2003).
    • (2003) Comput. Geosci. , vol.29 , pp. 265-275
    • Van der Lee, J.1    De Windt, L.2    Lagneau, V.3    Goblet, P.4
  • 34
    • 50449111451 scopus 로고    scopus 로고
    • Theoretical Consideration on the Application of the Aagaard-Helgeson Rate Law to the Dissolution of Silicate Minerals and Glasses
    • S. Gin, C. Jegou, P. Frugier, and Y. Minet, "Theoretical Consideration on the Application of the Aagaard-Helgeson Rate Law to the Dissolution of Silicate Minerals and Glasses, " Chem. Geol., 255 14-24 (2008).
    • (2008) Chem. Geol. , vol.255 , pp. 14-24
    • Gin, S.1    Jegou, C.2    Frugier, P.3    Minet, Y.4
  • 35
    • 84876359358 scopus 로고    scopus 로고
    • Solid-State NMR Examination of Alteration Layers on Nuclear Waste Glasses
    • K. Murphy, N. Washton, J. V. Ryan, C. Pantano, and K. Mueller, "Solid-State NMR Examination of Alteration Layers on Nuclear Waste Glasses, " J. Non-Cryst. Solids, 369 44-54 (2013).
    • (2013) J. Non-Cryst. Solids , vol.369 , pp. 44-54
    • Murphy, K.1    Washton, N.2    Ryan, J.V.3    Pantano, C.4    Mueller, K.5
  • 36
    • 78649451527 scopus 로고    scopus 로고
    • Composition Effects on Synthetic Glass Alteration Mechanisms: Part 1. Experiments
    • N. Rajmohan, P. Frugier, and S. Gin, "Composition Effects on Synthetic Glass Alteration Mechanisms: Part 1. Experiments, " Chem. Geol., 279 106-119 (2010).
    • (2010) Chem. Geol. , vol.279 , pp. 106-119
    • Rajmohan, N.1    Frugier, P.2    Gin, S.3
  • 37
    • 82055184025 scopus 로고    scopus 로고
    • Effect of Clayey Groundwater on the Dissolution Rate of the Simulated Nuclear Waste Glass Son68
    • P. Jollivet et al., "Effect of Clayey Groundwater on the Dissolution Rate of the Simulated Nuclear Waste Glass Son68, " J. Nucl. Mater., 420 508-518 (2012).
    • (2012) J. Nucl. Mater. , vol.420 , pp. 508-518
    • Jollivet, P.1
  • 38
    • 81155148558 scopus 로고    scopus 로고
    • Borosilicate Glass Alteration Driven by Magnesium Carbonates
    • M. Debure, P. Frugier, L. De Windt, and S. Gin, "Borosilicate Glass Alteration Driven by Magnesium Carbonates, " J. Nucl. Mater., 420 347-361 (2012).
    • (2012) J. Nucl. Mater. , vol.420 , pp. 347-361
    • Debure, M.1    Frugier, P.2    De Windt, L.3    Gin, S.4
  • 39
    • 84884337408 scopus 로고    scopus 로고
    • Cell Experiment and Coupled Modeling of the Diffusion and Geochemical Interactions Between Glass and Carbonates
    • M. Debure, L. De Windt, P. Frugier, and S. Gin, "Cell Experiment and Coupled Modeling of the Diffusion and Geochemical Interactions Between Glass and Carbonates, " J. Nucl. Mater., 443 507-521 (2013).
    • (2013) J. Nucl. Mater. , vol.443 , pp. 507-521
    • Debure, M.1    De Windt, L.2    Frugier, P.3    Gin, S.4
  • 40
    • 79959724138 scopus 로고    scopus 로고
    • Glass-Water Interphase Reactivity With Calcium Rich Solutions
    • T. Chave, P. Frugier, S. Gin, and A. Ayral, "Glass-Water Interphase Reactivity With Calcium Rich Solutions, " Geochim. Cosmochim. Acta, 75 4125-4139 (2011).
    • (2011) Geochim. Cosmochim. Acta , vol.75 , pp. 4125-4139
    • Chave, T.1    Frugier, P.2    Gin, S.3    Ayral, A.4
  • 41
    • 36849081271 scopus 로고    scopus 로고
    • Aqueous Alteration of Five-Oxide Silicate Glasses: Experimental Approach and Monte Carlo Modeling
    • M. Arab, C. Cailleteau, F. Angeli, F. Devreux, L. Girard, and O. Spalla, "Aqueous Alteration of Five-Oxide Silicate Glasses: Experimental Approach and Monte Carlo Modeling, " J. Non-Cryst. Solids, 354 155-161 (2008).
    • (2008) J. Non-Cryst. Solids , vol.354 , pp. 155-161
    • Arab, M.1    Cailleteau, C.2    Angeli, F.3    Devreux, F.4    Girard, L.5    Spalla, O.6
  • 42
    • 79953691161 scopus 로고    scopus 로고
    • Why Do Certain Glasses With High Dissolution Rate Undergo a Low Degree of Corrosion?
    • C. Cailleteau, F. Devreux, O. Spalla, F. Angeli, and S. Gin, "Why Do Certain Glasses With High Dissolution Rate Undergo a Low Degree of Corrosion?" J. Phys. Chem. C, 115 5846-5855 (2011).
    • (2011) J. Phys. Chem. C , vol.115 , pp. 5846-5855
    • Cailleteau, C.1    Devreux, F.2    Spalla, O.3    Angeli, F.4    Gin, S.5
  • 43
    • 36849080769 scopus 로고    scopus 로고
    • On the Effect of Glass Composition in the Dissolution of Glasses by Water
    • C. Cailleteau, C. Weigel, A. Ledieu, P. Barboux, and F. Devreux, "On the Effect of Glass Composition in the Dissolution of Glasses by Water, " J. Non-Cryst. Solids, 354 117-123 (2008).
    • (2008) J. Non-Cryst. Solids , vol.354 , pp. 117-123
    • Cailleteau, C.1    Weigel, C.2    Ledieu, A.3    Barboux, P.4    Devreux, F.5
  • 44
    • 80051469503 scopus 로고    scopus 로고
    • Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Conditions
    • S. Kerisit and E. M. Pierce, "Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Conditions, " Geochim. Cosmochim. Acta, 75 5296-5309 (2011).
    • (2011) Geochim. Cosmochim. Acta , vol.75 , pp. 5296-5309
    • Kerisit, S.1    Pierce, E.M.2
  • 45
    • 0029756964 scopus 로고    scopus 로고
    • Modelling Glass Dissolution With a Monte Carlo Technique
    • M. Aertsens and P. Van Iseghem, "Modelling Glass Dissolution With a Monte Carlo Technique, " Mater. Res. Soc. Symp. Proc., 412 271-278 (1996).
    • (1996) Mater. Res. Soc. Symp. Proc. , vol.412 , pp. 271-278
    • Aertsens, M.1    Van Iseghem, P.2
  • 47
    • 0033325744 scopus 로고    scopus 로고
    • Simulating by a Monte Carlo Method the Protection by a Surface Layer in Glass Dissolution
    • M. Aertsens, "Simulating by a Monte Carlo Method the Protection by a Surface Layer in Glass Dissolution, " Ceram.-Silik., 43 175-180 (1999).
    • (1999) Ceram.-Silik. , vol.43 , pp. 175-180
    • Aertsens, M.1
  • 48
    • 0033309170 scopus 로고    scopus 로고
    • Testing the Grambow Glass Dissolution Model by Comparing it With Monte Carlo Simulation Results
    • M. Aertsens, "Testing the Grambow Glass Dissolution Model by Comparing it With Monte Carlo Simulation Results, " Mater. Res. Soc. Symp. Proc., 556 409-419 (1999).
    • (1999) Mater. Res. Soc. Symp. Proc. , vol.556 , pp. 409-419
    • Aertsens, M.1
  • 49
    • 0035448492 scopus 로고    scopus 로고
    • New Techniques for Modelling Glass Dissolution
    • M. Aertsens and D. Ghaleb, "New Techniques for Modelling Glass Dissolution, " J. Nucl. Mater., 2001 37-46 (2001).
    • (2001) J. Nucl. Mater. , vol.2001 , pp. 37-46
    • Aertsens, M.1    Ghaleb, D.2
  • 51
    • 0032290851 scopus 로고    scopus 로고
    • Kinetics of Leaching Near the Percolation Threshold
    • F. Devreux and M. Kolb, "Kinetics of Leaching Near the Percolation Threshold, " J. Non-Cryst. Solids, 242 14-18 (1998).
    • (1998) J. Non-Cryst. Solids , vol.242 , pp. 14-18
    • Devreux, F.1    Kolb, M.2
  • 52
    • 0005971197 scopus 로고    scopus 로고
    • Pseudo-Equilibrium Between a Random System and a Solution: A Monte Carlo Study of Glass Dissolution in Water
    • S. B. Santra, B. Sapoval, P. Barboux, and F. Devreux, "Pseudo-Equilibrium Between a Random System and a Solution: A Monte Carlo Study of Glass Dissolution in Water, " C. R. Acad. Sci. Paris, 215 129-134 (1998).
    • (1998) C. R. Acad. Sci. Paris , vol.215 , pp. 129-134
    • Santra, S.B.1    Sapoval, B.2    Barboux, P.3    Devreux, F.4
  • 53
    • 0035448974 scopus 로고    scopus 로고
    • Numerical Modelling of Glass Dissolution: Gel Layer Morphology
    • F. Devreux and P. Barboux, "Numerical Modelling of Glass Dissolution: Gel Layer Morphology, " J. Nucl. Mater., 298 145-149 (2001).
    • (2001) J. Nucl. Mater. , vol.298 , pp. 145-149
    • Devreux, F.1    Barboux, P.2
  • 54
    • 0035868020 scopus 로고    scopus 로고
    • A Simplified Model for Glass Dissolution in Water
    • F. Devreux, P. Barboux, M. Filoche, and B. Sapoval, "A Simplified Model for Glass Dissolution in Water, " J. Mater. Sci., 36 1331-1341 (2001).
    • (2001) J. Mater. Sci. , vol.36 , pp. 1331-1341
    • Devreux, F.1    Barboux, P.2    Filoche, M.3    Sapoval, B.4
  • 56
    • 4944238517 scopus 로고    scopus 로고
    • Leaching of Borosilicate Glasses. II. Model and Monte-Carlo Simulations
    • F. Devreux, A. Ledieu, P. Barboux, and Y. Minet, "Leaching of Borosilicate Glasses. II. Model and Monte-Carlo Simulations, " J. Non-Cryst. Solids, 343 13-25 (2004).
    • (2004) J. Non-Cryst. Solids , vol.343 , pp. 13-25
    • Devreux, F.1    Ledieu, A.2    Barboux, P.3    Minet, Y.4
  • 57
    • 9544257304 scopus 로고    scopus 로고
    • Monte Carlo Simulations of Borosilicate Glass Corrosion: Predictions for Morphology and Kinetics
    • A. Ledieu, F. Devreux and P. Barboux, "Monte Carlo Simulations of Borosilicate Glass Corrosion: Predictions for Morphology and Kinetics, " J. Non-Cryst. Solids, 345-346, 715-719 (2004).
    • (2004) J. Non-Cryst. Solids , vol.345-346 , pp. 715-719
    • Ledieu, A.1    Devreux, F.2    Barboux, P.3
  • 58
    • 33746640573 scopus 로고    scopus 로고
    • Contribution of Monte Carlo Modeling to Understanding the Alteration of Nuclear Glasses by Water
    • A. Ledieu, F. Devreux, P. Barboux, and Y. Minet, "Contribution of Monte Carlo Modeling to Understanding the Alteration of Nuclear Glasses by Water, " Nucl. Sci. Eng., 153 285-300 (2006).
    • (2006) Nucl. Sci. Eng. , vol.153 , pp. 285-300
    • Ledieu, A.1    Devreux, F.2    Barboux, P.3    Minet, Y.4
  • 59
    • 76649142722 scopus 로고    scopus 로고
    • Evidence for a Threshold in the Biosolubility of Aluminosilicate Vitreous Fibers
    • F. Devreux, C. Cailleteau, and P. Barboux, "Evidence for a Threshold in the Biosolubility of Aluminosilicate Vitreous Fibers, " J. Mater. Sci., 45 1154-1159 (2010).
    • (2010) J. Mater. Sci. , vol.45 , pp. 1154-1159
    • Devreux, F.1    Cailleteau, C.2    Barboux, P.3
  • 60
    • 41549118139 scopus 로고    scopus 로고
    • Experimental Study and Monte Carlo Modeling of Calcium Borosilicate Glasses Leaching, in Mater
    • eds., D. S. Dunn, C. Poinssot, B. Begg Mater, Res. Soc. Symp. Proc., Warrendale, PA 0985-NN06-02.
    • M. Arab, C. Cailleteau, F. Angeli, and F. Devreux, "Experimental Study and Monte Carlo Modeling of Calcium Borosilicate Glasses Leaching, in Mater;" Res. Soc. Symp. Proc., Scientific Basis for Nuclear Waste Management XXX, eds., D. S. Dunn, C. Poinssot, B. Begg Mater . Vol. 985, Res. Soc. Symp. Proc., Warrendale, PA, pp. 0985-NN06-02 (2007).
    • (2007) Res. Soc. Symp. Proc., Scientific Basis for Nuclear Waste Management XXX , vol.985
    • Arab, M.1    Cailleteau, C.2    Angeli, F.3    Devreux, F.4
  • 61
    • 84914140791 scopus 로고    scopus 로고
    • Glass-Water Interaction: Effect of High-Valence Cations on Glass Structure and Chemical Durability
    • in Review.
    • E. M. Pierce et al., "Glass-Water Interaction: Effect of High-Valence Cations on Glass Structure and Chemical Durability, " Geochim. Cosmochim. Acta, (in Review).
    • Geochim. Cosmochim. Acta
    • Pierce, E.M.1
  • 62
    • 36749121716 scopus 로고
    • A Molecular Dynamic Calculation of the Structure of Silicate Glasses
    • T. Soules, "A Molecular Dynamic Calculation of the Structure of Silicate Glasses, " J. Chem. Phys., 71 4570-4578 (1979).
    • (1979) J. Chem. Phys. , vol.71 , pp. 4570-4578
    • Soules, T.1
  • 63
    • 1842594981 scopus 로고    scopus 로고
    • Molecular Modeling in Mineralogy and Geochemistry
    • eds., R. Cygan and J. Kubicki. Geochemical Society and Mineralogical Society of America, Washington, DC
    • R. Cygan, "Molecular Modeling in Mineralogy and Geochemistry;" Molecular Modeling Theory: Applications in Geosciences, eds., R. Cygan and J. Kubicki . Geochemical Society and Mineralogical Society of America, Washington, DC, 1-35, 2001.
    • (2001) Molecular Modeling Theory: Applications in Geosciences , pp. 1-35
    • Cygan, R.1
  • 64
    • 0025419047 scopus 로고
    • Molecular Dynamics Computer Simulations of Silica Surface Structure and Adsorption of Water Molecules
    • S. Garofalini, "Molecular Dynamics Computer Simulations of Silica Surface Structure and Adsorption of Water Molecules, " J. Non-Cryst. Solids, 120 1-12 (1990).
    • (1990) J. Non-Cryst. Solids , vol.120 , pp. 1-12
    • Garofalini, S.1
  • 65
    • 1942452091 scopus 로고    scopus 로고
    • Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces
    • eds., R. Cygan and J. Kubicki. Geochemical Society and Mineralogical Society of America, Washington, DC
    • S. Garofalini, "Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces;" Molecular Modeling Theory: Applications in the Geosciences, eds., R. Cygan and J. Kubicki . Geochemical Society and Mineralogical Society of America, Washington, DC, 131-168, 2001.
    • (2001) Molecular Modeling Theory: Applications in the Geosciences , pp. 131-168
    • Garofalini, S.1
  • 67
    • 0036500467 scopus 로고    scopus 로고
    • Molecular Dynamics Investigation of Lithium Borate Glasses: Local Structure and Ion Dynamics
    • C. Versamis, A. Vegiri, and E. Kamitsos, "Molecular Dynamics Investigation of Lithium Borate Glasses: Local Structure and Ion Dynamics, " Phys. Rev. B, 65 104203:1-104203:14 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 1-14
    • Versamis, C.1    Vegiri, A.2    Kamitsos, E.3
  • 68
    • 60349124386 scopus 로고    scopus 로고
    • Molecular-Dynamics Modeling of Eu3 +  ion Clustering in SiO2 Glass
    • N. Afify and G. Mountjoy, "Molecular-Dynamics Modeling of Eu3 +  ion Clustering in SiO2 Glass, " Phys. Rev. B, 79 024202 (2009).
    • (2009) Phys. Rev. B , vol.79 , pp. 024202
    • Afify, N.1    Mountjoy, G.2
  • 69
    • 73649101044 scopus 로고    scopus 로고
    • Modeling the Water-Bioglass Interface by Ab Initio Molecular Dynamics Simulations
    • A. Tilocca and A. Cormack, "Modeling the Water-Bioglass Interface by Ab Initio Molecular Dynamics Simulations, " Appl. Mater. Interfaces, 1 1324-1333 (2009).
    • (2009) Appl. Mater. Interfaces , vol.1 , pp. 1324-1333
    • Tilocca, A.1    Cormack, A.2
  • 70
    • 0001476763 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of a Nuclear Waste Glass Matrix
    • J. Delaye and D. Ghaleb, "Molecular Dynamics Simulation of a Nuclear Waste Glass Matrix, " Mater. Sci. Eng., B37 232-236 (1996).
    • (1996) Mater. Sci. Eng. , vol.B37 , pp. 232-236
    • Delaye, J.1    Ghaleb, D.2
  • 71
    • 33745798193 scopus 로고    scopus 로고
    • A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glass
    • A. Pedone, G. Malavasi, M. Menziani, A. Cormack, and U. Segre, "A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glass, " J. Phys. Chem. B, 110 11780-11795 (2006).
    • (2006) J. Phys. Chem. B , vol.110 , pp. 11780-11795
    • Pedone, A.1    Malavasi, G.2    Menziani, M.3    Cormack, A.4    Segre, U.5
  • 72
    • 77955492012 scopus 로고    scopus 로고
    • Models of Structure, Dynamics, and Reactivity of Bioglasses: A Review
    • A. Tilocca, "Models of Structure, Dynamics, and Reactivity of Bioglasses: A Review, " J. Mater. Chem., 20 6848-6858 (2010).
    • (2010) J. Mater. Chem. , vol.20 , pp. 6848-6858
    • Tilocca, A.1
  • 73
    • 84897079698 scopus 로고    scopus 로고
    • Na Borosilicate Glass Surface Structures: A Classical Molecular Dynamics Simulations Study
    • K. Kwon and L. Criscenti, "Na Borosilicate Glass Surface Structures: A Classical Molecular Dynamics Simulations Study, " J. Miner. Soc. Korea, 26 119-127.
    • J. Miner. Soc. Korea , vol.26 , pp. 119-127
    • Kwon, K.1    Criscenti, L.2
  • 74
    • 79960895873 scopus 로고    scopus 로고
    • Development of Empirical Potentials for Sodium Borosilicate Glass Systems
    • L. Kieu, J. Delaye, L. Cormier, and C. Stolz, "Development of Empirical Potentials for Sodium Borosilicate Glass Systems, " J. Non-Cryst. Solids, 357 3313-3321 (2011).
    • (2011) J. Non-Cryst. Solids , vol.357 , pp. 3313-3321
    • Kieu, L.1    Delaye, J.2    Cormier, L.3    Stolz, C.4
  • 75
    • 33846958379 scopus 로고    scopus 로고
    • A Computer Simulation Study of Natural Silicate Melts. Part I: Low Pressure Properties
    • B. Guillot and N. Sator, "A Computer Simulation Study of Natural Silicate Melts. Part I: Low Pressure Properties, " Geochim. Cosmochim. Acta, 71 1249-1265 (2007).
    • (2007) Geochim. Cosmochim. Acta , vol.71 , pp. 1249-1265
    • Guillot, B.1    Sator, N.2
  • 78
    • 0002467378 scopus 로고
    • Fast Parallel Algorithms for Short-Range Molecular-Dynamics
    • S. Plimpton, "Fast Parallel Algorithms for Short-Range Molecular-Dynamics, " J. Comput. Phys., 117 1-19 (1995).
    • (1995) J. Comput. Phys. , vol.117 , pp. 1-19
    • Plimpton, S.1
  • 80
    • 84866024710 scopus 로고    scopus 로고
    • Effect of Composition on the Short-Term and Long-Term Dissolution Rates of Ten Borosilicate Glasses of Increasing Complexity From 3 to 30 Oxides
    • S. Gin, X. Beaudoux, F. Angeli, C. Jegou, and N. Godon, "Effect of Composition on the Short-Term and Long-Term Dissolution Rates of Ten Borosilicate Glasses of Increasing Complexity From 3 to 30 Oxides, " J. Non-Cryst. Solids, 358 2559-2570 (2012).
    • (2012) J. Non-Cryst. Solids , vol.358 , pp. 2559-2570
    • Gin, S.1    Beaudoux, X.2    Angeli, F.3    Jegou, C.4    Godon, N.5
  • 81
    • 0035449474 scopus 로고    scopus 로고
    • Role and Properties of the gel Formed During Nuclear Glass Alteration: Importance of gel Formation Conditions
    • S. Gin, I. Ribet, and M. Couillard, "Role and Properties of the gel Formed During Nuclear Glass Alteration: Importance of gel Formation Conditions, " J. Nucl. Mater., 298 1-10 (2001).
    • (2001) J. Nucl. Mater. , vol.298 , pp. 1-10
    • Gin, S.1    Ribet, I.2    Couillard, M.3
  • 82
    • 6444244550 scopus 로고    scopus 로고
    • Molecular Dynamics Study of the Structure and Dynamic Behavior at the Surface of a Silicate Glass
    • A. Abbas, J. Delaye, D. Ghaleb, and G. Calas, "Molecular Dynamics Study of the Structure and Dynamic Behavior at the Surface of a Silicate Glass, " J. Non-Cryst. Solids, 315 187-196 (2003).
    • (2003) J. Non-Cryst. Solids , vol.315 , pp. 187-196
    • Abbas, A.1    Delaye, J.2    Ghaleb, D.3    Calas, G.4
  • 83
    • 79955469702 scopus 로고    scopus 로고
    • Deep-UV Raman Spectroscopic Analysis of Structure and Dissolution Rates of Silica-Rich Sodium Borosilicate Glasses
    • C. F. Windisch, E. M. Pierce, S. D. Burton, and C. Bovaird, "Deep-UV Raman Spectroscopic Analysis of Structure and Dissolution Rates of Silica-Rich Sodium Borosilicate Glasses, " J. Non-Cryst. Solids, 357 2170-2177 (2011).
    • (2011) J. Non-Cryst. Solids , vol.357 , pp. 2170-2177
    • Windisch, C.F.1    Pierce, E.M.2    Burton, S.D.3    Bovaird, C.4
  • 84
    • 29444439800 scopus 로고    scopus 로고
    • Damage Inhomogeneity in the Core Region of Displacement Cascades in Simplified Nuclear Glasses
    • J. Delaye and D. Ghaleb, "Damage Inhomogeneity in the Core Region of Displacement Cascades in Simplified Nuclear Glasses, " J. Non-Cryst. Solids, 348 243-255 (2006).
    • (2006) J. Non-Cryst. Solids , vol.348 , pp. 243-255
    • Delaye, J.1    Ghaleb, D.2
  • 85
    • 28444455997 scopus 로고    scopus 로고
    • Combining Two Types of Molecular Dynamics for Rapid Computation of High-Energy Displacement Cascades. II. Application of the Method to a 70-keV Cascade in a Simplified Nuclear Glass
    • J. Delaye and D. Ghaleb, "Combining Two Types of Molecular Dynamics for Rapid Computation of High-Energy Displacement Cascades. II. Application of the Method to a 70-keV Cascade in a Simplified Nuclear Glass, " Phys. Rev. B, 71 224204 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 224204
    • Delaye, J.1    Ghaleb, D.2
  • 86
    • 28344442326 scopus 로고    scopus 로고
    • Combining Two Types of Molecular Dynamics for Rapid Computation of High-Energy Displacement Cascades. I. Description of the Method
    • J. Delaye and D. Ghaleb, "Combining Two Types of Molecular Dynamics for Rapid Computation of High-Energy Displacement Cascades. I. Description of the Method, " Phys. Rev. B, 71 224203 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 224203
    • Delaye, J.1    Ghaleb, D.2
  • 87
    • 0031095808 scopus 로고    scopus 로고
    • Modeling Oxide Glasses With Born-Mayer-Huggins Potentials: Effect of Composition on Structural Changes
    • J. Delaye, V. Louis-Achille, and D. Ghaleb, "Modeling Oxide Glasses With Born-Mayer-Huggins Potentials: Effect of Composition on Structural Changes, " J. Non-Cryst. Solids, 210 232-242 (1997).
    • (1997) J. Non-Cryst. Solids , vol.210 , pp. 232-242
    • Delaye, J.1    Louis-Achille, V.2    Ghaleb, D.3
  • 88
    • 33846433161 scopus 로고    scopus 로고
    • The Structure of Bioactive Silicate Glasses: New Insight From Molecular Dynamics Simulations
    • A. Tilocca, A. Cormack, and N. De Leeuw, "The Structure of Bioactive Silicate Glasses: New Insight From Molecular Dynamics Simulations, " Chem. Mater., 19 95-103 (2007).
    • (2007) Chem. Mater. , vol.19 , pp. 95-103
    • Tilocca, A.1    Cormack, A.2    De Leeuw, N.3
  • 89
    • 33645462784 scopus 로고    scopus 로고
    • Shell-Model Molecular Dynamics Calculations of Modified Silicate Glasses
    • A. Tilocca, N. de Leeuw, and A. Cormack, "Shell-Model Molecular Dynamics Calculations of Modified Silicate Glasses, " Phys. Rev. B, 73 104209 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 104209
    • Tilocca, A.1    de Leeuw, N.2    Cormack, A.3
  • 90
    • 69249181242 scopus 로고    scopus 로고
    • Bridging Oxygen as a Site for Proton Adsorption on the Vitreous Silica Surface
    • G. Lockwood and S. Garofalini, "Bridging Oxygen as a Site for Proton Adsorption on the Vitreous Silica Surface, " J. Chem. Phys., 131 074703 (2009).
    • (2009) J. Chem. Phys. , vol.131 , pp. 074703
    • Lockwood, G.1    Garofalini, S.2
  • 91
    • 84864444769 scopus 로고    scopus 로고
    • Reactions Between Water and Vitreous Silica During Irradiation
    • G. Lockwood and S. Garofalini, "Reactions Between Water and Vitreous Silica During Irradiation, " J. Nucl. Mater., 430 239-245 (2012).
    • (2012) J. Nucl. Mater. , vol.430 , pp. 239-245
    • Lockwood, G.1    Garofalini, S.2
  • 92
    • 0036305432 scopus 로고    scopus 로고
    • Alkali ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations
    • A. Cormack, J. Du, and T. Zeitler, "Alkali ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations, " Phys. Chem. Chem. Phys., 4 3193-3197 (2002).
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 3193-3197
    • Cormack, A.1    Du, J.2    Zeitler, T.3
  • 93
    • 0043172283 scopus 로고    scopus 로고
    • Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations
    • A. Cormack, J. Du, and T. Zeitler, "Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations, " J. Non-Cryst. Solids, 323 147-154 (2003).
    • (2003) J. Non-Cryst. Solids , vol.323 , pp. 147-154
    • Cormack, A.1    Du, J.2    Zeitler, T.3
  • 95
    • 31344437614 scopus 로고    scopus 로고
    • Silicate Glass and Mineral Dissolution: Calculated Reaction Path and Activation Energies for Hydrolysis of a Q3 Si by H3O+ Using Ab Initio Methods
    • L. Criscenti, J. Kubicki, and S. Brantley, "Silicate Glass and Mineral Dissolution: Calculated Reaction Path and Activation Energies for Hydrolysis of a Q3 Si by H3O+ Using Ab Initio Methods, " J. Phys. Chem. A, 110 198-208 (2006).
    • (2006) J. Phys. Chem. A , vol.110 , pp. 198-208
    • Criscenti, L.1    Kubicki, J.2    Brantley, S.3
  • 96
    • 63849239570 scopus 로고    scopus 로고
    • Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals
    • C. Morrow, S. Nangia, and B. Garrison, "Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals, " J. Phys. Chem. A, 113 1343-1352 (2009).
    • (2009) J. Phys. Chem. A , vol.113 , pp. 1343-1352
    • Morrow, C.1    Nangia, S.2    Garrison, B.3
  • 97
    • 84897032653 scopus 로고    scopus 로고
    • First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass
    • P. Zapol, H. He, K. Kwon, and L. Criscenti, "First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass, " Int. J. Appl. Glass Sci., 4 395-407 (2013).
    • (2013) Int. J. Appl. Glass Sci. , vol.4 , pp. 395-407
    • Zapol, P.1    He, H.2    Kwon, K.3    Criscenti, L.4
  • 98
    • 84861806342 scopus 로고    scopus 로고
    • Molecular Dynamic Simulations of Water Structure and Diffusion in Silica Nanopores
    • I. Bourg and C. Steefel, "Molecular Dynamic Simulations of Water Structure and Diffusion in Silica Nanopores, " J. Phys. Chem. C, 116 11556-11564 (2012).
    • (2012) J. Phys. Chem. C , vol.116 , pp. 11556-11564
    • Bourg, I.1    Steefel, C.2


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