Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces

Journal of Physical Chemistry B

Volumn 108, Issue 19, 2004, Pages 5930-5936

  Tunega, Daniel ^a,b   Gerzabek, Martin H ^a   Lischka, Hans ^b  

^a UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CLAY; COMPUTER SIMULATION; ECOSYSTEMS; HYDROGEN BONDS; ION EXCHANGE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SOILS; SURFACE PROPERTIES; WATER;

CENTER-OF-MASS (COM); MOLECULAR MECHANICS (MM); MONOMOLECULAR WATER LAYER; TETRAHEDRAL SURFACE;

KAOLIN;

EID: 2542476861     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037121g     Document Type: Article

References (41)

1. Rae, J.; Parker, A. In Environmental interactions of clays; Rae, J., Parker, A., Eds.; Springer-Verlag: Berlin, 1988.
2. Schachtschabel, P.; Blume, H. P.; Brümmer, G.; Hartge, K.-H.; Schwertmann, U. Lehrbuch der Bodenkunde; Ferdinand Enke Verlag: Stuttgart, 1989.
3. Skipper, N. T.; Refson, K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 7434.
4. Delville, A.; Sokolowski, S. J. Phys. Chem. 1993, 97, 6261.
5. Delville, A. J. Phys. Chem. 1995, 99, 2033.
6. Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629.
7. Bridgeman, C. H.; Skipper, N. T. J. Phys. Condens.-Mater. 1997, 9, 4081.
8. DeSiqueira, A. V. C.; Skipper, N. T.; Coveney, P. V. Mol. Phys. 1997, 92, 1.
9. DeSiqueira, A. V. C.; Skipper, N. T.; Coveney, P. V. Mol. Phys. 1998, 95, 123.
10. Skipper, N. T. Mineral. Magn. 1998, 62, 657.
11. Greathouse, J.; Sposito, G. J. Phys. Chem. B 1998, 102, 2406.
12. Smirnov, K. S.; Bougeard, D. J. Phys. Chem. B 1999, 103, 5266.
13. Shroll, R. M.; Smith, D. E. J. Chem. Phys. 1999, 111, 9025.
14. Warne, M. R.; Allan, N. L., Cosgrove, T. Phys. Chem. Chem. Phys. 2000, 2, 3663.
15. Hwang, S.; Blanco, M.; Demiralp, E.; Cagin, T.; Goddard, W. A., III. J. Phys. Chem. B 2001, 105, 4122.
16. Hensen, E. J. M.; Smit, B. J. Phys. Chem. B 2002, 106, 12664.
17. Marry, V.; Turq, P. J. Phys. Chem. B 2003, 107, 1832.
18. Van Gunsteren, W. F.; Mark, A. E. J. Chem. Phys. 1998, 108, 6109.
19. Bridgeman, C. H.; Buckingham, A. D.; Skipper, N. T.; Payne, M. C. Mol. Phys. 1996, 89, 879.
20. Odelius, M.; Bernasconi, M.; Parrinello, M. Phys. Rev. Lett. 2000, 78, 2855.
21. Tunega, D.; Benco, L.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. J. Phys. Chem. B 2002, 106, 11515.
22. Bailey, S. W. Structures of layered silicates. In Crystal structures of clay minerals and their X-ray identification; Brindley, G. W., Brown, G., Eds.; Mineralogical Society: London, 1980.
23. Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. Langmuir 2002, 18, 139.
24. Zbik, M.; Smart, R. St. C. Clays Clay Miner. 1998, 46, 153.
25. Joswig, W.; Drits, V. A. N. Jb. Miner. Mh. 1986, 19.
26. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
27. Kresse, G.; Furthmülleer, J. J. Comput. Mater. Sci. 1996, 6, 15.
28. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
29. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 548.
30. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
31. Blöchl, P.; Parrinello, M. Phys. Rev. B 1992, 45, 9413.
32. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
33. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
34. Kresse, G.; Hafner, J. J. Phys. Condens. Matter 1994, 6, 8245.
35. Nosé, S. J. Chem. Phys. 1984, 81, 511.
36. Ferrario, M.; Ryckaert, J. P. Mol. Phys. 1985, 54, 587.
37. Benco, L.; Tunega, D.; Hafner, J.; Lischka H. Chem. Phys. Lett. 2001, 333, 479.
38. Benco, L.; Tunega, D.; Hafner, J.; Lischka, H. J. Phys. Chem. B 2001, 105, 10812.
39. Benco, L.; Tunega, D.; Hafner, J.; Lischka, H. Am. Mineral. 2001, 86, 1057.
40. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
41. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.