Monte Carlo simulations of silica polymerization and network formation

Journal of Physical Chemistry C

Volumn 115, Issue 32, 2011, Pages 15988-16000

  Malani, Ateeque ^a   Auerbach, Scott M ^b   Monson, Peter A ^a  

^a University of Massachusetts   (United States)

^b UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT CONDITIONS; CLUSTER AGGREGATION; CORNER-SHARING TETRAHEDRA; DEGREE OF CONDENSATION; EXPERIMENTAL EVOLUTION; LARGE SYSTEM SIZE; LINEAR RELATIONSHIPS; MONTE CARLO; MONTE CARLO SIMULATION; NETWORK FORMATION; NEW MODEL; POLYMERIZATION KINETICS; REACTION ENSEMBLE MONTE CARLO SIMULATION; REACTIVE FORCE FIELD; RING FORMATION; SILICA STRUCTURES;

COMPUTER SIMULATION; CONDENSATION; GEOMETRY; OLIGOMERIZATION; OLIGOMERS; POLYMERIZATION; POLYMERS; REACTION KINETICS; SILICA; STRUCTURES (BUILT OBJECTS);

MONTE CARLO METHODS;

EID: 80051764097     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp202209g     Document Type: Review

References (54)

1. Iler, R. K. The Chemistry of Silica; Wiley: New York, 1979.
2. Brinker, C. J.; Scherer, G. W. Sol-gel science; Academic Press: San Diego, CA, 1990.
3. Auerbach, S. M., Carrado, K. A., Dutta, P. K., Eds. Handbook of Zeolite Science and Technology; Marcel Dekker Inc.: New York, 2003.
4. Beck, J.; Vartuli, J.; Roth, W.; Leonowicz, M. J. Am. Chem. Soc. 1992, 114, 10834-10843
5. Kresge, C. T.; Leonowicz, M. E.; Roth, W. J.; Vartuli, J. C.; Beck, J. S. Nature 1992, 359, 710-712
6. Schaefer, D. W.; Keefer, K. D. Phys. Rev. Lett. 1986, 56, 2199-2202
7. Vega, A. J.; Scherer, G. W. J. Non-Cryst. Solids 1989, 111, 153-166
8. Devreux, F.; Boilot, J. P.; Chaput, F.; Lecomte, A. Phys. Rev. A 1990, 41, 6901-6909
9. Devreux, F.; Boilot, J. P.; Chaput, F.; Sapoval, B. Phys. Rev. Lett. 1990, 65, 614-617
10. Brunet, F.; Cabane, B.; Dubois, M.; Perly, B. J. Phys. Chem. 1991, 95, 945-951
11. Feuston, B. P.; Garofalini, S. H. J. Phys. Chem. 1990, 94, 5351-5356
12. Garofalini, S. H.; Martin, G. J. Phys. Chem. 1994, 98, 1311-1316
13. Rao, N. Z.; Gelb, L. D. J. Phys. Chem. B 2004, 108, 12418-12428
14. Bhattacharya, S.; Kieffer, J. J. Chem. Phys. 2005, 122, 094715
15. Bhattacharya, S.; Kieffer, J. J. Phys. Chem. C 2008, 112, 1764-1771
16. Auerbach, S. M.; Ford, M. H.; Monson, P. A. Curr. Opin. Colloid Interface Sci. 2005, 10, 220-225
17. Astala, R.; Auerbach, S. M.; Monson, P. A. J. Phys. Chem. B 2004, 108, 9208-9215
18. Astala, R.; Auerbach, S. M.; Monson, P. A. Phys. Rev. B 2005, 71, 014112
19. Flanigen, E.; Bennett, J.; Grose, R.; Cohen, J.; Patton, R.; Kirchner, R.; Smith, J. Nature 1978, 271, 512-516
20. Zhao, D.; Feng, J.; Huo, Q.; Melosh, N.; Fredrickson, G.; Chmelka, B.; Stucky, G. Science 1998, 279, 548-552
21. Pouxviel, J. C.; Boilot, J. P. J. Non-Cryst. Solids 1987, 94, 374-386
22. Kay, B. D.; Assink, R. A. J. Non-Cryst. Solids 1988, 104, 112-122
23. Bailey, J. K.; Macosko, C. W.; Mecartney, M. L. J. Non-Cryst. Solids 1990, 125, 208-223
24. Assink, R. A.; Kay, B. D. Annu. Rev. Mater. Sci. 1991, 21, 491-513
25. Assink, R. A.; Kay, B. D. J. Non-Cryst. Solids 1988, 107, 35-40
26. Kasehagen, L. J.; Rankin, S. E.; McCormick, A. V.; Macosko, C. W. Macromolecules 1997, 30, 3921-3929
27. Rankin, S. E.; Kasehagen, L. J.; McCormick, A. V.; Macosko, C. W. Macromolecules 2000, 33, 7639-7648
28. Sefcik, J.; Rankin, S. E. J. Phys. Chem. B 2003, 107, 52-60
29. Jorge, M.; Auerbach, S. M.; Monson, P. A. J. Am. Chem. Soc. 2005, 127, 14388-14400
30. Schumacher, C.; Gonzalez, J.; Wright, P. A.; Seaton, N. A. J. Phys. Chem. B 2006, 110, 319-333
31. Jorge, M.; Gomes, J. R. B.; Natalia, M.; Cordeiro, D. S.; Seaton, N. A. J. Phys. Chem. B 2009, 113, 708-718
32. Petrovich, R. Geochim. Cosmochim. Acta 1981, 45, 1665-1674
33. Tester, J.; Worley, W.; Robinson, B.; Grigsby, C.; Feerer, J. Geochim. Cosmochim. Acta 1994, 58, 2407-2420
34. Dove, P. M.; Han, N.; Wallace, A. F.; De Yoreo, J. J. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 9903-9908
35. Lasaga, A.; Gibbs, G. Am. J. Sci. 1990, 290, 263-295
36. Bandstra, J. Z.; Brantley, S. L. Geochim. Cosmochim. Acta 2008, 72, 2587-2600
37. Nangia, S.; Garrison, B. J. J. Am. Chem. Soc. 2009, 131, 9538-9546
38. Malani, A.; Auerbach, S. M.; Monson, P. A. J. Phys. Chem. Lett. 2010, 1, 3219-3224
39. Wu, M. G.; Deem, M. W. J. Chem. Phys. 2002, 116, 2125
40. Astala, R.; Auerbach, S. M. J. Am. Chem. Soc. 2004, 126, 1843-1848
41. Smith, W. R.; Triska, B. J. Chem. Phys. 1994, 100, 3019
42. Johnson, J. K.; Panagiotopoulos, A. Z.; Gubbins, K. E. Mol. Phys. 1994, 81, 717-733
43. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. J. Phys. Chem. A 1999, 103, 3268-3284
44. Nangia, S.; Garrison, B. J. Mol. Phys. 2009, 107, 831-843
45. Catlow, C. R. A.; Ackermann, L.; Bell, R. G.; Cora, F.; Gay, D. H.; Nygren, M. A.; Pereira, J. C.; Sastre, G.; Slater, B.; Sinclair, P. E. Faraday Discuss. 1997, 106, 1-40
46. Yuan, X.; Cormack, A. N. Comput. Mater. Sci. 2002, 24, 343-360
47. Sevick, E. M.; Monson, P. A.; Ottino, J. M. J. Chem. Phys. 1988, 88, 1198-1206
48. Kohara, S.; Suzuya, K. J. Phys.: Condens. Matter 2005, 17, S77-S86
49. Vashishta, P.; Kalia, R. K.; Rino, J. P.; Ebbsjo, I. Phys. Rev. B 1990, 41, 12197
50. Kieffer, J.; Angell, C. A. J. Non-Cryst. Solids 1988, 106, 336-342
51. Galina, H.; Lecowicz, J. B. Macromol. Symp. 2001, 171, 37-44
52. Kubicki, J. D.; Lasaga, A. C. Am. Mineral. 1988, 73, 941-955
53. Mozzi, R. L.; Warren, B. E. J. Appl. Crystallogr. 1969, 2, 164-172
54. DaSilva, J. R. G.; Pinatti, D. G.; Anderson, C. E.; Rudee, M. L. Philos. Mag. A 1975, 31, 713-717