A molecular-dynamics simulation study of water on NaCl(100) using a polarizable water model

Journal of Chemical Physics

Volumn 110, Issue 24, 1999, Pages 12097-12107

  Stöckelmann, Elmar ^a   Hentschke, Reinhard ^a,b  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000826116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479145     Document Type: Article

References (71)

1. W. Steele, Chem. Rev. 93, 2355 (1993).
2. Molecular Simulation and Industrial Applications, edited by K. E. Gubbins and N. Quirke (Gordon and Breach, The Netherlands, 1996).
3. R. Hentschke, Macromol., Theory Simul. 6, 287 (1997).
4. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
5. P. B. Barraclough and P. G. Hall, Surf. Sci. 46, 393 (1974).
6. T. V. Egorova, L. N. Kantorovich, A. I. Livshits, and A. L. Shlyuger, J. Phys. Chem. 55, 760 (1981).
7. E. N. Korol and O. Y. Posudievsky, Surf. Sci. 169, 104 (1986).
8. S. Picaud and C. Girardet, Chem. Phys. Lett. 209, 340 (1993).
9. B. Wassermann, S. Mirbt, J. Reif, J. C. Zink, and E. Matthias, J. Chem. Phys. 98, 10049 (1993).
10. L. W. Bruch, A. Glebov, J. P. Toennies, and H. Weiss, J. Chem. Phys. 103, 5109 (1995).
11. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 104, 2946 (1996).
12. D. P. Taylor, W. P. Hess, and M. I. McCarthy, J. Phys. Chem. B 101, 7455 (1997).
13. H. Shinto, T. Sakakibara, and K. Higashitani, J. Phys. Chem. B 102, 1974 (1998).
14. R. A. Lad, Surf. Sci. 12, 37 (1968).
15. H. U. Walter, Z. Phys. Chem., Neue Folge 75, 287 (1971).
16. S. Fölsch, A. Stock, and M. Henzler, Surf. Sci. 264, 65 (1992).
17. W. L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981).
18. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
19. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
20. J. D. Bernal and R. H. Fowler, J. Phys. Chem. 1, 515 (1933).
21. W. L. Jorgensen, J. Chem. Phys. 77, 4156 (1982).
22. J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys. 64, 95 (1982).
23. K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).
24. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).
25. F. H. Stillinger, J. Chem. Phys. 60, 1545 (1974).
26. T. Head-Gordon and F. H. Stillinger, J. Chem. Phys. 98, 3313 (1993).
27. U. Niesar, G. Corongiu, E. Clementi, G. R. Kneller, and D. K. Bhattacharya, J. Phys. Chem. 94, 7949 (1990).
28. S. Kuwajima and A. Warshel, J. Phys. Chem. 94, 460 (1990).
29. J. W. Caldwell and P. A. Kollman, J. Phys. Chem. 99, 6208 (1995).
30. T. P. Lybrand and P. A. Kollman, J. Chem. Phys. 83, 2923 (1985).
31. P. Perez, W. K. Lee, and E. W. Prohofsky, J. Chem. Phys. 79, 388 (1983).
32. S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys. 95, 2791 (1991).
33. J. W. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990).
34. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
35. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
36. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
37. E. Stöckelmann and R. Hentschke, Langmuir (accepted).
38. A. K. Rappé and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
39. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
40. H. J. C. Berendsen, J. P. M. Postma, W. F. vanGunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
41. L. R. Pratt, Mol. Phys. 40, 347 (1980).
42. J. S. Hoye and G. Stell, J. Chem. Phys. 73, 461 (1980).
43. C. A. Coulson and D. Eisenberg, Proc. R. Soc. London, Ser. A 291, 445 (1966).
44. E. Whalley, J. Glaciol. 21, 13 (1978).
45. E. Whalley, Chem. Phys. Lett. 53, 449 (1978).
46. G. C. Lie and E. Clementi, Phys. Rev. A 33, 2679 (1986).
47. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
48. F. G. Fumi and M. P. Tosi, J. Phys. Chem. Solids 21, 31 (1964).
49. M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 21, 45 (1964).
50. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 32, 751 (1976).
51. J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science 275, 814 (1997).
52. J. K. Gregory and D. C. Clary, J. Phys. Chem. 100, 18014 (1996).
53. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970).
54. K. Liu, J. D. Cruzan, and R. J. Saycally, Science 271, 929 (1996).
55. J. H. Dymond and E. B. Smith, The Virial Coefficient of Pure Gases and Mixtures, A Critical Compilation (Oxford University Press, Oxford, 1980).
56. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
57. D. R. Lide, CRC Handbook of Chemistry and Physics, 76th ed. (CRC, Boca Raton, 1995).
58. J. O. Bockris and A. K. N. Reddy, Modern Electrochmistry (Plenum, New York, 1970), Vol. 1.
59. D. Marx, M. Sprik, and M. Parrinello, Chem. Phys. Lett. 273, 360 (1997).
60. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 106, 7700 (1997).
61. W. A. Steele, Interaction of Gases with Solid Surfaces (Pergamon, Oxford, 1974).
62. G. B. Woods, A. Z. Panagiotopoulus, and J. S. Rowlinson, Mol. Phys. 63, 49 (1988).
63. XMOL, vers. 1.3.1, Network Computing Services. Inc., Minneapolis MN, 1993.
64. D. H. Powell, G. W. Neilson, and J. E. Enderby, J. Phys.: Condens. Matter 5, 5723 (1993).
65. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
66. F. J. Lovas, J. Phys. Chem. Ref. Data 7, 1445 (1978).
67. M. D. Lechner, Taschenbuch für Chemiker und Physiker, 4th ed. (Springer-Verlag, Berlin, 1992), Vol. 1.
68. F. Franks, Water. A Comprehensive Treatise (Plenum, New York, 1979), Vol. 6.
69. G. W. Neilson and J. E. Enderby, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 76, 185 (1979).
70. J. E. Enderby and G. W. Neilson, Rep. Prog. Phys. 44, 38 (1981).
71. M. M. Probst, T. Radnai, K. Heinzinger, P. Bopp, and B. M. Rode, J. Phys. Chem. 89, 753 (1985).