Ab Initio molecular dynamics study of the hydration of a sodium smectite clay

Journal of Physical Chemistry B

Volumn 107, Issue 14, 2003, Pages 3251-3256

  Boek, E S ^a   Sprik, M ^b  

^a SCHLUMBERGER CAMBRIDGE RESEARCH   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CLAY; FOURIER TRANSFORMS; HYDRATION; MOLECULAR STRUCTURE; SODIUM COMPOUNDS; WATER;

SMECTITE CLAYS;

MOLECULAR DYNAMICS;

EID: 0037431355     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0262564     Document Type: Article

References (55)

1. Grim, R. E. Applied Clay Mineralogy, McGraw-Hill: New York, 1960.
2. Skipper, N. T.; Refson, K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 7434-7445.
3. Delville, A. Langmuir 1992, 8, 1796-1805.
4. Skipper, N. T.; Chang, F.-R. C.; Sposito, G. Clays Clay Miner. 1995, 43, 294.
5. Boek, E. S.; Coveney, P. V.; Skipper, N. T. J. Am. Chem. Soc. 1995, 117, 12608-12617.
6. Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629-4631.
7. Chang, F.-R. C.; Skipper, N. T.; Sposito, G. Langmuir 1995, 11, 2734-2741.
8. Chavez-Paez, M.; van Workum, K.; de Pablo, L.; de Pablo J. J. J. Chem. Phys. 2001, 114, 1405-1413.
9. Hensen, E. J. M.; Tambach, T. J.; Bliek, A.; Smit, B. J. Chem. Phys. 2001, 115, 3322-3329.
10. Newman, A. C. D. Chemistry of Clays and Clay Minerals; Mineralogical Society: London, 1987.
11. Brindley, G. W.; Brown, G. Crystal Structures of Clay Minerals and Their X-ray Identification; Mineralogical Society: London, 1980; Chapter 3.
12. Sposito, G.; Prost, R. Chem. Rev. 1982, 82, 553-573.
13. Cases, J. M.; Bérend, I.; Besson, G.; François, M.; Uriot, J. P.; Thomas, F.; Poirier, J. E. Langmuir 1992, 8, 2730-2739.
14. Boek, E. S.; Coveney, P. V.; Refson, K., submitted for publication.
15. Delville, A. J. Phys. Chem. 1993, 97, 9703-9712.
16. Boek, E. S.; Briels, W. J.; van Eerden J.; Feil, D. J. Chem. Phys. 1992, 96, 7010-7018.
17. Stackhouse, S.; Coveney, P. V.; Sandré, E. J. Am. Chem. Soc. 2001, 123, 11764-11774.
18. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
19. Odelius, M.; Bernasconi, M.; Parrinello, M. Phys. Rev. Lett. 1997, 78, 2855.
20. Swenson, J.; Bergman, R.; Howells, W. S. J. Chem. Phys. 2000, 113, 2873-2879.
21. Skipper, N. T.; Soper, A. K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 5751-5760.
22. Shewring, N. I. E.; Jones, T. G. J.; Maitland, G.; Yarwood, J. J. Colloid Interface Sci. 1995, 176, 308-317.
23. Sposito, G. The Surface Chemistry of Soils; Oxford University Press: New York, 1984.
24. 10 Both montmorillonite and beidellite are members of the smectite family of 2:1 clay minerals.
25. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
27. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
28. Sprik, M.; Hutter, J.; Parrinello, M. J Chem. Phys. 1996, 105, 1142.
29. Silvestrelli, P. L.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572.
30. Schwegler, E.; Galli, G.; Gygi, F.; Hood, R. Q. Phys. Rev. Lett. 2001, 87, 265501.
31. 6 dispersion interaction is therefore not accounted for. However, for some GGAs such as BLYP, the short-range attraction resulting from the correlation energy of overlapping charge in dense liquids is able to compensate for the missing dispersion energy. This is one of the reasons for our preference for this functional.
32. Lyubartsev, A. P.; Laasonen, K.; Laaksonen, A. J. Chem. Phys. 2001, 114, 3120.
33. Ramaniah, L. M.; Bernasconi, M.; Parrinello, M. J. Chem. Phys. 1998, 109, 6839.
34. Vuilleumier, R.; Sprik, M. J. Chem. Phys. 2001, 115, 3454-3468.
35. Ramaniah L. M.; Bernasconi M.; Parrinello, M. J. Chem. Phys. 1999, 111, 1587.
36. Marx, D.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1997, 273, 360.
37. Bako, I.; Hutter, J.; Palinkas, G. J. Chem. Phys. 2002, 117, 9838.
38. Bruge, F.; Bernasconi, M.; Parrinello, M. J. Am. Chem. Soc. 1999, 121, 10833.
39. Sillanpaa, A. J.; Paivarinta, J. T.; Hotokka, M. J.; Rosenholm, J. B.; Laasonen, K. E. J. Phys. Chem. B 2001, 105, 10111.
40. Laasonen, K. E.; Klein, M. L. J. Phys. Chem. A 1997, 101, 98.
41. Tobias, D. J.; Jungwirth, P.; Parrinello, M. J. Chem. Phys. 2001, 114, 7036.
42. Ensing, B.; Meijer, E. J.; Blochl, P. E.; Baerends, E. J. J. Phys. Chem. A 2001, 705, 3300.
43. Sillanpaa, A. J.; Simon, C.; Klein, M. L.; Laasonen, K. J. Phys. Chem. B 2002, 106, 11315.
44. Odelius, M. Phys. Rev. Lett. 1999, 82, 3919-3922.
45. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J. Phys. Rev. Lett. 1998, 80, 762-765.
46. Stich, I.; Gale, J. D.; Terakura, K.; Payne, M. C. J. Am. Chem. Soc. 1999, 121, 3292-3302.
47. Hutter, J.; Alavi, A.; Deutsch, T.; Bernasconi, M.; Goedecker, S.; Marx, D.; Tuckerman, M. and Parrinello, M. CPMD (Car - Parrinello molecular dynamics); MPI Solid State Research Institute, Stuttgart, Germany and the IBM Research Laboratory, Zürich, Switzerland
48. Skipper, N. T.; Neilson, G. W. J. Phys.: Condens. Mater. 1989, 7, 4141.
49. Slade, P. G.; Stone, P. A.; Radoslovich, E. W. Clays Clay Miner. 1985, 33, 51.
50. Bachelet, G. B.; Hamann, D. R.; Schlüter, M. Phys. Rev. B 1982, 26, 4199.
51. Hamann, D. R. Phys. Rev. B 1989, 40, 2980.
52. Louie, S. G.; Froyen, S.; Cohen, M. L. Phys. Rev. B 1982, 26, 1738-1742.
53. Sposito, G.; Prost, R.; Gaultier, J.-P. Clays Clay Miner. 1983, 31, 9-16.
54. King-Smith, R. D.; Vanderbilt, D. Phys. Rev. B 1993, 47, 1651.
55. Silvestrelli, P. L.; Bernasconi, M.; Parrinello, M. Chem. Phys. Lett 1997, 277, 478-482.