Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water

Physical Review B - Condensed Matter and Materials Physics

Volumn 58, Issue 20, 1998, Pages 13901-13908

  de Leeuw, N ^a   Parker, S ^a  

^a UNIVERSITY OF BATH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000749316     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.13901     Document Type: Article

References (82)

1. T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977).
2. J. E. Bertie, M. K. Ahmed, and H. H. Eysel, J. Phys. Chem. 93, 2210 (1989).
3. Y. Marechal, J. Phys. Chem. 97, 2846 (1993).
4. J. P. Devlin and V. Buch, J. Phys. Chem. 99, 16 534 (1995).
5. A. F. Bunkin, G. A. Lyakhov, A. A. Nurmatov, and A. V. Rezov, Phys. Rev. B 52, 9360 (1995).
6. J. Huang and L. S. Bartell, J. Phys. Chem. 99, 3924 (1995).
7. F. Bruni, M. A. Ricci, and A. K. Soper, Phys. Rev. B 54, 11 876 (1996).
8. J. Brodtholt and B. Wood, J. Geophys. Res. 98, 519 (1993).
9. S. Goldman and C. Joslin, J. Phys. Chem. 97, 12 349 (1993).
10. I. M. Svishchev and P. G. Kusalik, J. Phys. Chem. 98, 728 (1994).
11. Z. Duan, N. Moller, and J. H. Weare, Geochim. Cosmochim. Acta 59, 3273 (1995).
12. I. M. Svishchev and P. G. Kusalik, J. Am. Chem. Soc. 118, 649 (1996).
13. M. I. Heggie, C. D. Latham, S. C. P. Maynard, and R. Jones, Chem. Phys. Lett. 249, 485 (1996).
14. G. Ruocco, F. Sette, M. Krisch, U. Bergmann, C. Masciovecchio, and R. Verbeni, Phys. Rev. B 54, 14 892 (1996).
15. P. Johansson, Phys. Rev. B 54, 2988 (1996).
16. F. Franks, The Physics and Physical Chemistry of Water (Plenum, London, 1976).
17. B. Kamb, in Water and Aqueous Solutions, edited by R. A. Horne (Wiley, New York, 1972).
18. A. Wallqvist and B. J. Berne, J. Phys. Chem. 97, 13 841 (1993).
19. W. L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981).
20. W. L. Jorgensen, J. Am. Chem. Soc. 77, 4156 (1982).
21. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
22. A. D. Trokhymchuk, M. F. Holovko, and K. Heinzinger, J. Chem. Phys. 99, 2964 (1993).
23. D. N. Bernardo, Y. Ding, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994).
24. K. F. Lau, H. E. Alper, T. S. Thacher, and T. R. Stouch, J. Phys. Chem. 98, 8785 (1994).
25. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
26. S.-B. Zhu and C. F. Wong, J. Phys. Chem. 98, 4695 (1994).
27. J. Brodtholt, M. Sampoli, and R. Vallauri, Mol. Phys. 85, 81 (1995).
28. J. Brodtholt, M. Sampoli, and R. Vallauri, Mol. Phys. 86, 149 (1995).
29. B. G. Dick and A. W. Overhauser, Phys. Rev. B 112, 90 (1958).
30. J. D. Porter and A. S. Zinn, J. Phys. Chem. 97, 1190 (1993).
31. Q. Du, E. Freysz, and Y. R. Shen, Phys. Rev. Lett. 72, 238 (1994).
32. D. A. Rose and I. Benjamin, J. Chem. Phys. 100, 3545 (1994).
33. A. Delville and M. Letellier, Langmuir 11, 1361 (1995).
34. A. B. Horn, S. F. Banham, and M. R. S. McCoustra, J. Chem. Soc., Faraday Trans. 91, 4005 (1995).
35. M. I. McCarthy, G. K. Schenter, M. R. Chacon-Taylor, J. J. Rehr, and G. E. Brown Jr., Phys. Rev. B 56, 9925 (1997).
36. W. Langel and M. Parrinello, Phys. Rev. Lett. 73, 504 (1994).
37. M.-C. Wu, C. A. Estrada, J. L. Corneille, and D. W. Goodman, J. Chem. Phys. 96, 3892 (1992).
38. C. Li, G. Li, and Q. Xin, J. Phys. Chem. 98, 1933 (1994).
39. H. Dunski, W. K. Jozwiak, and H. Sugier, J. Catal. 146, 166 (1994).
40. S. Coluccia, A. J. Tench, and R. L. Segall, J. Chem. Soc., Faraday Trans. 1 75, 1769 (1979).
41. S. Coluccia, A. Barton, and A. J. Tench, J. Chem. Soc., Faraday Trans. 1 77, 2203 (1981).
42. C. F. Jones, R. A. Reeve, R. Rigg, R. L. Segall, R. St. C. Smart, and P. S. Turner, J. Chem. Soc., Faraday Trans. 1 80, 2609 (1984).
43. H. Onishi, C. Egawa, T. Aruga, and Y. Iwasawa, Surf. Sci. 191, 479 (1987).
44. C. Duriez, C. Chapon, C. R. Henry, and J. M. Richard, Surf. Sci. 230, 123 (1990).
45. C. A. Scamehorn, A. C. Hess, and M. I. McCarthy, J. Chem. Phys. 99, 2786 (1993).
46. S. Picaud, P. N. M. Hoang, and C. Girardet, Surf. Sci. 278, 339 (1992).
47. C. Noguera, J. Goniakowski, and S. Bouette-Russo, Surf. Sci. 287/288, 188 (1993).
48. C. A. Scamehorn, N. M. Harrison, and M. I. McCarthy, J. Chem. Phys. 101, 2786 (1994).
49. W. Langel and M. Parrinello, J. Chem. Phys. 103, 337 (1995).
50. J. Goniakowski and C. Noguera, Surf. Sci. 330, 337 (1995).
51. K. Refson, R. A. Wogelius, D. G. Fraser, M. C. Payne, M. H. Lee, and V. Milman, Phys. Rev. B 52, 10 823 (1995).
52. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).
53. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
54. D. E. Parry, Surf. Sci. 49, 433 (1975).
55. D. E. Parry, Surf. Sci. 54, 195 (1976).
56. J. H. Harding, Rep. Prog. Phys. 53, 1403 (1990).
57. C. R. A. Catlow and W. C. Mackrodt, Computer Simulation of Solids (Springer-Verlag, Berlin, 1982).
58. P. S. Baram and S. C. Parker, Philos. Mag. B 73, 49 (1996).
59. J. D. Gale, J. Chem. Soc., Faraday Trans. 93, 629 (1997).
60. G. V. Lewis and C. R. A. Catlow, J. Phys. C 18, 1149 (1985).
61. K. P. Schroder, J. Sauer, M. Leslie, C. R. A. Catlow, and J. M. Thomas, Chem. Phys. Lett. 188, 320 (1992).
62. T. R. Forester and W. Smith, DL_POLY User Manual (CCLRC, Daresbury Laboratory, Warrington, UK, 1995).
63. L. Verlet, Phys. Rev. 159, 98 (1967).
64. S. Nosé, J. Chem. Phys. 81, 511 (1984).
65. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
66. P. J. D. Lindman and M. J. Gillan, J. Phys.: Condens. Matter 5, 1019 (1993).
67. P. J. Mitchell and D. Fincham, J. Phys.: Condens. Matter 5, 1031 (1993).
68. R. Ferneyhough, D. Fincham, G. D. Price, and M. J. Gillan, Modell. Simul. Mater. Sci. Eng. 2, 1101 (1994).
69. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, Oxford, 1969).
70. S. C. Parker, and G. D. Price, Adv. Solid State Chem. 1, 295 (1989).
71. B. Kamb, Trans. Am. Crystallogr. Assoc. 5, 61 (1969).
72. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1993).
73. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1978).
74. A. K. Soper and M. G. Phillips, Chem. Phys. 107, 47 (1986).
75. A. H. Narten and H. A. Levy, J. Chem. Phys. 55, 2263 (1971).
76. L. X. Dang and B. M. Pettitt, J. Phys. Chem. 91, 3349 (1987).
77. N. H. de Leeuw, G. W. Watson, and S. C. Parker, J. Phys. Chem. 99, 17 219 (1995).
78. N. H. de Leeuw, G. W. Watson, and S. C. Parker, J. Chem. Soc., Faraday Trans. 92, 2081 (1996).
79. R. T. Forbes, P. York, V. Fawcett, and L. Shields, Pharmaceut. Res. 9, 1428 (1992).
80. N. T. Skipper, A. K. Soper, and M. V. Smalley, J. Phys. Chem. 98, 942 (1994).
81. J. A. Odutola and T. R. Dyke, J. Chem. Phys. 72, 5062 (1980).
82. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 71, 2703 (1979).