Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation

Journal of Physical Chemistry B

Volumn 109, Issue 33, 2005, Pages 15893-15905

  Wang, Jianwei ^a,c   Kalinichev, Andrey G ^a   Kirkpatrick, R James ^a   Cygan, Randall T ^b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS SIMULATION; MUSCOVITE (001) SURFACE; ORIENTATIONAL ORDERING; X-RAY REFLECTIVITY;

ADSORPTION; COMPUTER SIMULATION; CRYSTALLOGRAPHY; DIFFUSION; HYDROGEN BONDS; MONOLAYERS; MONTE CARLO METHODS; SURFACE CHEMISTRY; SURFACE STRUCTURE; WATER; X RAY ANALYSIS;

MOLECULAR DYNAMICS;

EID: 24944564626     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045299c     Document Type: Article

References (77)

1. Cheng, L.; Fenter, P.; Nagy, K. L.; Schlegel, M. L.; Sturchio, N. C. Phys. Rev. Lett. 2001, 87, 156103.
2. Park, S. H.; Sposito, G. Phys. Rev. Lett. 2002, 89, 085501.
3. Odelius, M.; Bernasconi, M.; Parrinello, M. Phys. Rev. Lett. 1997, 78, 2855.
4. Cantrell, W.; Ewing, G. E. J. Phys. Chem. B 2001, 105, 5434.
5. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1.
6. Menzel, D. Science 2002, 295, 58.
7. Brown, G. E. Science 2001, 294, 67.
8. Drever, J. I. The geochemistry of natural waters-Surface and ground-water environments, 3rd ed.; Prentice Hall: New York, 1997.
9. Hochella, M. F.; White, A. F. Rev. Mineral. 1990, 23, 1.
10. Ewing, G. E. J. Phys. Chem. B 2004, 108, 15953.
11. Brown, G. E.; Henrich, V. E.; Casey, W. H.; Clark, D. L.; Eggleston, C.; Felmy, A.; Goodman, D. W.; Gratzel, M.; Maciel, G.; McCarthy, M. I.; Nealson, K. H.; Sverjensky, D. A.; Toney, M. F.; Zachara, J. M. Chem. Rev. 1999, 99, 77.
12. Miranda, P. B.; Xu, L.; Shen, Y. R.; Salmeron, M. Phys. Rev. Lett. 1998, 81, 5876.
13. Joseph, Y.; Ranke, W.; Weiss, W. J. Phys. Chem. B 2000, 104, 3224.
14. Kuwahara, Y. Phys. Chem. Miner. 1999, 26, 198.
15. Zhang, X.; Zhu, Y.; Granick, S. Science 2002, 295, 663.
16. Xu, L.; Salmeron, M. Langmuir 1998, 14, 5841.
17. Beaglehole, D.; Christenson, H. K. J. Phys. Chem. 1992, 96, 3395.
18. Israelachvili, J. N.; Pashley, R. M. Nature 1983, 306, 249.
19. McKeown, D. A.; Bell, M. I.; Etz, E. S. Am. Mineral. 1999, 84, 1041.
20. Güven, N. Z Kristallogr. 1971, 134, 196.
21. Loewenstein, W. Am. Mineral. 1954, 39, 92.
22. Brigatti, M. F.; Guggenheim, S. Rev. Mineral. Geochem. 2002, 46, 1.
23. Beran, A. Rev. Mineral. Geochem. 2002, 46, 351.
24. Cygan, R. T.; Liang, J.-J.; Kalinichev, A. G. J. Phys. Chem. B 2004, 108, 1255.
25. Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J. Geochim. Cosmochim. Acta 2004, 68, 3351.
26. Wang, J.; Kalinichev, A. G.; Amonette, J. E.; Kirkpatrick, R. J. Am. Mineral. 2003, 88, 398.
27. Kirkpatrick, R. J.; Kalinichev, A. G.; Wang, J.; Hou, X.; Amonette, J. E. Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides. In The Application of Vibrational Spectroscopy to Clay Minerals and Layered Double Hydroxides, CMS Workshop Lectures; Kloprogge, J. T., Ed.; The Clay Minerals Society: Aurora, CO, 2005; Vol. 13, p 239.
28. Kalinichev, A. G.; Kirkpatrick, R. J. Chem. Mater. 2002, 14, 3539.
29. Wang, J. W.; Kalinichev, A. G.; Kirkpatrick, R. J.; Hou, X. Q. Chem. Mater. 2001, 13, 145.
30. Cygan, R. T. Rev. Mineral. Geochem. 2001, 42, 1.
31. Kalinichev, A. G.; Kirkpatrick, R. J.; Cygan, R. T. Am. Mineral. 2000, 85, 1046.
32. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Interaction models for water in relation to protein hydration. In Intermolecular Forces; Pullman, B., Ed.; Riedel: Dordrecht, The Netherlands, 1981; p 331.
33. Teleman, O.; Jönsson, B.; Engström, S. Mol. Phys. 1987, 60, 193.
34. Guillot, B. J. Mol. Liq. 2002, 101, 219.
35. Robinson, G. W.; Zhu, S.-B.; Singh, S.; Evans, M. W. Water in Biology, Chemistry and Physics. Experimental Overviews and Computational Methodologies; World Scientific Publishing Co. Pte. Ltd.: Singapore, 1996; Vol. 9.
36. Wallqvist, A.; Mountain, R. D. Molecular models of water: Derivation and Description. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 1999; Vol. 13; p 183.
37. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
38. Mizan, T. I.; Savage, P. E.; Ziff, R. M. J. Phys. Chem. 1994, 98, 13067.
39. Jorgensen, W. L.; Jenson, C. J. Comput. Chem. 1998, 19, 1179.
40. Gertner, B. J.; Hynes, J. T. Faraday Discuss. 1998, 110, 301.
41. Chialvo, A. A.; Cummings, P. T.; Simonson, J. M. J. Chem. Phys. 2000, 113, 8093.
42. Smith, D. E. Langmuir 1998, 14, 5959.
43. Whitley, H. D.; Smith, D. E. J. Chem. Phys. 2004, 120, 5387.
44. Luzar, A. J. Chem. Phys. 2000, 113, 10663.
45. Teixeira, J.; Bellissent-Funelt, M.-C.; Chen, S.-H. J. Phys.: Condens. Matter 1990, 2, SA105.
46. Wernet, P.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Näslund, L. Å.; Hirsch, T. K.; Ojamäe, L.; Glatzel, P.; Pettersson, L. G. M.; Nilsson, A. Science 2004, 304, 995.
47. Patel, H. A.; Nauman, E. B.; Garde, S. J. Chem. Phys. 2003, 119, 9199.
48. Kuo, I.-F. W.; Mundy, C. J. Science 2004, 303, 658.
49. Wilson, M. A.; Pohorille, A.; Pratt, L. R. J. Phys. Chem. 1987, 91, 4873.
50. Raymond, E. A.; Tarbuck, T. L.; Brown, M. G.; Richmond, G. L. J. Phys. Chem. B 2003, 107, 546.
51. Du, Q.; Freysz, E.; Shen, Y. R. Science 1994, 264, 826.
52. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Phys. Rev. Lett. 1993, 70, 2313.
53. Yu, C.-J.; Richter, A. G.; Datta, A.; Durbin, M. K.; Dutta, P. Phys. Rev. Lett. 1999, 82, 2326.
54. Abraham, F. F. J. Chem. Phys. 1978, 68, 3713.
55. Lee, S. H.; Rossky, P. J. J. Chem. Phys. 1994, 100, 3334.
56. Spohr, E.; Hartnig, C.; Gallo, P.; Rovere, M. J. Mol. Liq. 1999, 80, 165.
57. Bridgeman, C. H.; Skipper, N. T. J. Phys.: Condens. Matter 1997, 9, 4081.
58. McCarthy, M. I.; Schenter, G. K.; Scamehorn, C. A.; Nicholas, J. B. J. Phys. Chem. 1996, 100, 16989.
59. Stöckelmann, E.; Hentschke, R. J. Chem. Phys. 1999, 110, 12097.
60. Laurs, N.; Bopp, P. Ber. Bunsen-Ges. Phys. Chem. 1993, 97, 982.
61. Lee, S. H.; Rasaiah, J. C. J. Phys. Chem. 1996, 100, 1420.
62. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817.
63. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
64. Ostroverkhov, V.; Waychunas, G. A.; Shen, Y. R. Phys. Rev. Lett. 2005, 94, 046102.
65. Pauling, L. J. Am. Chem. Soc. 1935, 57.
66. Bernal, J. D.; Fowler, R. H. J. Chem. Phys. 1933, 1, 515.
67. Eisenberg, D.; Kauzmann, W. The structure and properties of water; Oxford University Press: Oxford, UK, 1969.
68. Beaglehole, D. Phys. A 1997, 244, 40.
69. Ruan, C.-Y.; Lobastov, V. A.; Vigliotti, F.; Chen, S.; Zewail, A. H. Science 2004, 304, 80.
70. Engkvist, O.; Stone, A. J. J. Chem. Phys. 2000, 112, 6827.
71. Vega, C.; Sanz, E.; Abascal, J. L. F. J. Chem. Phys. 2005, 122, 114507.
72. Jorgensen, W. L.; Tirado-Rives, J. PNAS 2005, 102, 6665.
73. Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J. Geochim. Cosmochim. Acta 2005, in press.
74. Sakuma, H.; Tsuchiya, T.; Kawamura, K.; Otsuki, K. Surf. Sci. 2003, 536, L396.
75. Israelachvili, J. N.; Wennerströn, H. Nature 1996, 379, 219.
76. Sadtchenko, V.; Ewing, G. E.; Nutt, D. R.; Stone, A. J. Langmuir 2002, 18, 4632.
77. Conrad, P.; Ewing, G. E.; Karlinsey, R. L.; Sadtchenko, V. J. Chem. Phys. 2005, 122, 064709.