Monte Carlo simulations of the dissolution of borosilicate and aluminoborosilicate glasses in dilute aqueous solutions

Geochimica et Cosmochimica Acta

Volumn 75, Issue 18, 2011, Pages 5296-5309

  Kerisit, Sebastien ^a   Pierce, Eric M ^a,b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINOSILICATE; AQUEOUS SOLUTION; DISSOLUTION; GLASS; MONTE CARLO ANALYSIS;

EID: 80051469503     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2011.06.036     Document Type: Article

References (70)

1. Aertsens M., Van Iseghem P. Modelling glass dissolution with a Monte Carlo technique. Mater. Res. Soc. Symp. Proc. 1996, 412:271-278.
2. Aertsens M. (1998). Modelling of glass dissolution with a Monte Carlo method. Proc. 1998 CEA Valrho Summer Workshop on Glass: Scientific Research for High Performance Containment.
3. Aertsens M. Testing the Grambow glass dissolution model by comparing it with Monte Carlo simulation results. Mater. Res. Soc. Symp. Proc. 1999, 556:409-419.
4. Aertsens M. Simulating by a Monte Carlo method the protection by a surface layer in glass dissolution. Ceramics-Silikaty 1999, 43:175-180.
5. Aertsens M., Ghaleb D. New techniques for modelling glass dissolution. J. Nucl. Mater. 2001, 2001:37-46.
6. Arab M., Cailleteau C., Angeli F., Devreux F., Girard L., Spalla O. Aqueous alteration of five-oxide silicate glasses: experimental approach and Monte Carlo modeling. J. Non-Cryst. Solids 2008, 354:155-161.
7. Bergeron B., Galoisy L., Jollivet P., Angeli F., Charpentier T., Calas G., Gin S. First investigations of the influence of IVB elements (Ti, Zr, and Hf) on the chemical durability of soda-lime borosilicate glasses. J. Non-Cryst. Solids 2010, 356:2315-2322.
8. Bourcier W.L. Waste glass corrosion modeling: comparison with experimental results. Mater. Res. Soc. Symp. Proc. 1994, 333:69-82.
9. Bunker B.C., Arnold G.W., Day D.E., Bray P.J. The effect of molecular structure on borosilicate glass leaching. J. Non-Cryst. Solids 1986, 87:226-253.
10. Bunker B.C., Tallant D.R., Kirkpatrick R.J., Turner G.L. Multinuclear nuclear magnetic resonance and Raman investigation of sodium borosilicate glass structures. Phys. Chem. Glasses 1990, 31:30-41.
11. Cailleteau C., Angeli F., Devreux F., Gin S., Jestin J., Jollivet P., Spalla O. Insight into silicate-glass corrosion mechanisms. Nat. Mater. 2008, 7:978-983.
12. Cailleteau C., Weigel C., Ledieu A., Barboux P., Devreux F. On the effect of glass composition in the dissolution of glasses by water. J. Non-Cryst. Solids 2008, 354:117-123.
13. Casey W.H., Bunker B. Leaching of mineral and glass surfaces during dissolution. Rev. Miner. 1990, 23:397-426.
14. Chick L.A., Pederson L.R. The relationship between reaction layer thickness and leach rate for nuclear waste glasses. Mater. Res. Soc. Symp. Proc. 1984, 26:635-642.
15. Criscenti L.J., Brantley S.L., Mueller K.T., Tsomaia N., Kubicki J.D. Theoretical and 27Al CPMAS NMR investigation of aluminum coordination changes during aluminosilicate dissolution. Geochim. Cosmochim. Acta 2005, 69:2205-2220.
16. Dell W.J., Bray P.J., Xiao S.Z. 11B NMR studies and structural modeling of Na2O-B2O3-SiO2 glasses of high soda content. J. Non-Cryst. Solids 1983, 58:1-16.
17. Devreux F., Barboux P. Numerical modelling of glass dissolution: gel layer morphology. J. Nucl. Mater. 2001, 298:145-149.
18. Devreux F., Barboux P., Filoche M., Sapoval B. A simplified model for glass dissolution in water. J. Mater. Sci. 2001, 36:1331-1341.
19. Devreux F., Ledieu A., Barboux P., Minet Y. Leaching of borosilicate glasses. II. Model and Monte-Carlo simulations. J. Non-Cryst. Solids 2004, 343:13-25.
20. Donzel N., Gin S., Augereau F., Ramonda M. Study of gel development during SON68 glass alteration using atomic force microscopy. Comparison with two simplified glasses. J. Nucl. Mater. 2003, 317:83-92.
21. Du L.-S., Stebbins J.F. Site preference and Si/B mixing in mixed-alkali borosilicate glasses: a high-resolution 11B and 17O NMR study. Chem. Mater. 2003, 15:3913-3921.
22. Du L.-S., Stebbins J.F. Solid-state NMR study of metastable immiscibility in alkali borosilicate glasses. J. Non-Cryst. Solids 2003, 315:239-255.
23. Du L.-S., Stebbins J.F. Nature of silicon-boron mixing in sodium borosilicate glasses: a high-resolution 11B and 17O NMR study. J. Phys. Chem. B 2003, 107:10063-10076.
24. Du L.-S., Stebbins J.F. Site connectivities in sodium aluminoborate glasses: multinuclear and multiple quantum NMR results. Solid State Nucl. Magn. Res. 2005, 27:37-49.
25. Du L.-S., Stebbins J.F. Network connectivity in aluminoborosilicate glasses: a high-resolution 11B, 27Al and 17O NMR study. J. Non-Cryst. Solids 2005, 351:3508-3520.
26. Frisch H.L., Sonnenblick E., Vyssotsky V.A., Hammersley J.M. Critical percolation probabilities (site problem). Phys. Rev. 1961, 124:1021-1022.
27. Frugier P., Martin C., Ribet I., Advocat T., Gin S. The effect of composition on the leaching of three nuclear waste glasses: R7T7, AVM, and VRZ. J. Nucl. Mater. 2005, 346:194-207.
28. Gin S., Ribet I., Couillard M. Role and properties of the gel formed during nuclear glass alteration: importance of gel formation conditions. J. Nucl. Mater. 2001, 298:1-10.
29. Grambow B. A general rate equation for nuclear waste glass corrosion. Mater. Res. Soc. Symp. Proc. 1985, 44:15-27.
30. Grambow B., Müller R. First-order dissolution rate law and the role of surface layers in glass performance assessment. J. Nucl. Mater. 2001, 298:112-124.
31. Hamilton J.P., Pantano C.G. Effects of glass structure on the corrosion behavior of sodium-aluminosilicate glasses. J. Non-Cryst. Solids 1997, 222:167-174.
32. Hamilton J.P., Pantano C.G., Brantley S.L. Dissolution of albite glass and crystal. Geochim. Cosmochim. Acta 2000, 64:2603-2615.
33. Hamilton J.P., Brantley S.L., Pantano C.G., Criscenti L.J., Kubicki J.D. Dissolution of nepheline, jadeite and albite glasses: toward better models for aluminosilicate dissolution. Geochim. Cosmochim. Acta 2001, 65:3683-3702.
34. Hoshen J., Kopelman R. Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm. Phys. Rev. B 1976, 14:3438-3445.
35. Icenhower J.P., McGrail B.P., Shaw W.J., Pierce E.M., Nachimuthu P., Shuh D.K., Rodriguez E.A., Steele J.L. Experimentally determined dissolution kinetics of Na-rich borosilicate glass at far from equilibrium conditions: implications for transition state theory. Geochim. Cosmochim. Acta 2008, 72:2767-2788.
36. Jegou C., Gin S., Larche F. Alteration kinetics of a simplified nuclear glass in an aqueous medium: effects of solution chemistry and of protective gel properties on diminishing the alteration rate. J. Nucl. Mater. 2000, 280:216-229.
37. Jollivet P., Angeli F., Cailleteau C., Devreux F., Frugier P., Gin S. Investigation of gel porosity clogging during glass leaching. J. Non-Cryst. Solids 2008, 354:4952-4958.
38. Kinoshita M., Harada M., Sato Y., Hariguchi Y. Percolation phenomenon for dissolution of sodium borosilicate glasses in aqueous solutions. J. Am. Ceram. Soc. 1991, 74:783-787.
39. Kubicki J.D., Blake G.A., Apitz S.E. Ab initio calculations on aluminosilicate Q3 species: implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars. Am. Mineral. 1996, 81:789-799.
40. Ledieu A., Devreux F., Barboux P. Monte Carlo simulations of borosilicate glass corrosion: predictions for morphology and kinetics. J. Non-Cryst. Solids 2004, 345-346:715-719.
41. Ledieu A., Devreux F., Barboux P., Sicard L., Spalla O. Leaching of borosilicate glasses. I. Experiments. J. Non-Cryst. Solids 2004, 343:3-12.
42. Ledieu A., Devreux F., Barboux P., Minet Y. Contribution of Monte Carlo modeling to understanding the alteration of nuclear glasses by water. Nucl. Sci. Eng. 2006, 153:285-300.
43. Lee S.K., Stebbins J.F. The degree of aluminum avoidance in aluminosilicate glasses. Am. Mineral. 1999, 84:937-945.
44. Lee S.K., Stebbins J.F. Al-O-Al and Si-O-Si sites in framework aluminosilicate glasses with Si/Al=1: quantification of framework disorder. J. Non-Cryst. Solids 2000, 270.
45. Lee S.K., Stebbins J.F. Extent of intermixing among framework units in silicate glasses and melts. Geochim. Cosmochim. Acta 2002, 66:303-309.
46. Lemmens K., Aertsens M., Lovilier P., Malangreau N., Pirlet V., De Cannière P. and Van Iseghem P. (2002). Characterization and compatibility with the disposal medium of Cogema and Eurochemic reprocessing waste forms. SCK-CEN, CCHO-90/123.
47. Lobanova M., Maurer L., Barboux P., Devreux F., Minet Y. Monte Carlo modelling of glass dissolution: comparison with experiments. Mater. Res. Soc. Symp. Proc. 2001, 663:237-245.
48. Loewenstein W. The distribution of aluminum in the tetrahedra of silicates and aluminates. Am. Mineral. 1954, 39:92-96.
49. McGrail B.P., Ebert W.L., Bakel A.J., Peeler D.K. Measurement of kinetic rate law parameters on a Na-Ca-Al borosilicate glass for low activity waste. J. Nucl. Mater. 1997, 249:175-189.
50. McGrail B.P., Icenhower J.P., Shuh D.K., Liu P., Darab J.G., Baer D.R., Thevuthasan S., Shutthanandan V., Engelhard M.H., Booth C.H., Nachimuthu P. The structure of Na2O-Al2O3-SiO2 glass: impact on sodium ion exchange in H2O and D2O. J. Non-Cryst. Solids 2001, 296:10-26.
51. Morrow C.P., Nangia S., Garrison B.J. Ab initio investigation of dissolution mechanisms in aluminosilicate minerals. J. Phys. Chem. A 2009, 113:1343-1352.
52. Murdoch J.B., Stebbins J.F., Carmichael I.S.E. High-resolution 29Si NMR study of silicate and aluminosilicate glasses: the effect of network-modifying cations. Am. Mineral. 1985, 70:332-343.
53. Nangia S., Garrison B.J. Reaction rates and dissolution mechanisms of quartz as a function of pH. J. Phys. Chem. A 2008, 112:2027-2033.
54. Oelkers E.H., Schott J., Devidal J.-L. The effect of aluminum, pH, and chemical affinity on the rates of aluminosilicate dissolution reactions. Geochim. Cosmochim. Acta 1994, 58:2011-2024.
55. Pierce E.M., Richards E.L., Davis A.M., Reed L.R., Rodriguez E.A. Aluminoborosilicate waste glass dissolution under alkaline conditions at 40°C: implications for a chemical affinity-based rate equation. Environ. Chem. 2008, 5:73-85.
56. Pierce E.M., Rodriguez E.A., Calligan L.J., Shaw W.J., McGrail B.P. An experimental study of the dissolution rates of simulated aluminoborosilicate waste glasses as a function of pH and temperature under dilute conditions. Appl. Geochem. 2008, 23:2559-2573.
57. Pierce E.M., Reed L.R., Shaw W.J., McGrail B.P., Icenhower J.P., Windisch C.F., Cordova E.A., Broady J. Experimental determination of the effect of the ratio of B/Al on glass dissolution along the nepheline (NaAlSiO4) - malinkoite (NaBSiO4) join. Geochim. Cosmochim. Acta 2010, 74:2634-2654.
58. Santra S.B., Sapoval B., Barboux P., Devreux F. Pseudo-equilibrium between a random system and a solution: a Monte Carlo study of glass dissolution in water. C. R. Acad. Sci. Paris 1998, 215:129-134.
59. Stebbins J.F. Identification of multiple structural species in silicate glasses by 29Si NMR. Nature 1987, 330:465-467.
60. Stebbins J.F., Lee S.K., Oglesby J.V. Al-O-Al oxygen sites in crystalline aluminates and aluminosilicate glasses: high-resolution oxygen-17 NMR results. Am. Mineral. 1999, 84:983-986.
61. Tovena I., Advocat T., Ghaleb D., Vernaz E., Larche F. Thermodynamic and structural models compared with the initial dissolution rates of " SON" glass samples. Mater. Res. Soc. Symp. Proc. 1994, 333:595-602.
62. Verney-Carron A., Gin S., Frugier P., Libourel G. Long-term modeling of alteration-transport coupling: application to a fractured Roman glass. Geochim. Cosmochim. Acta 2010, 74:2291-2315.
63. Wolff-Boenisch D., Gislason S.R., Oelkers E.H., Putnis C.V. 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. Geochim. Cosmochim. Acta 2004, 68:4843-4858.
64. Wolff-Boenisch D., Gislason S.R., Oelkers E.H. The effect of crystallinity on dissolution rates and CO2 consumption capacity of silicates. Geochim. Cosmochim. Acta 2006, 70:858-870.
65. Xiao Y., Lasaga A.C. Ab initio quantum mechanical studies of the kinetics and mechanisms of silicate dissolution: H+ (H3O+) catalysis. Geochim. Cosmochim. Acta 1994, 58:5379-5400.
66. Youngman R.E., Zwanziger J.W. Multiple boron sites in borate glass detected with dynamic angle spinning nuclear magnetic resonance. J. Non-Cryst. Solids 1994, 168:293-297.
67. Youngman R.E., Haubrich S.T., Zwanziger J.W., Janicke M.T., Chmelka B.F. Short- and intermediate-range structural ordering in glassy boron oxide. Science 1995, 269:1416-1420.
68. Youngman R.E., Zwanziger J.W. On the formation of tetracoordinate boron in rubidium borate glasses. J. Am. Chem. Soc. 1995, 117:1397-1402.
69. Youngman R.E., Zwanziger J.W. Network modification in potassium borate glasses: structural studies with NMR and Raman spectroscopies. J. Phys. Chem. 1996, 100:16720-16728.
70. Yun Y.H., Bray P.J. Nuclear magnetic resonance studies of the glasses in the system Na2O-B2O3-SiO2. J. Non-Cryst. Solids 1978, 27:363-380.