Molecular dynamics study of water clusters, liquid, and liquid-vapor interface of water with many-body potentials

Journal of Chemical Physics

Volumn 106, Issue 19, 1997, Pages 8149-8159

  Dang, Liem X ^a   Chang, Tsun Mei ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000651116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473820     Document Type: Article

References (55)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
2. G. Wilse Robinson, S.-B. Zhu, S. Singh, and M. W. Evans, Water in Biology, Chemistry and Physics: Experimental Overview and Computational Methodologies (World Scientific, Singapore, 1996).
3. I. Benjamin, Science 261, 1558 (1993).
4. T.-M. Chang and L. X. Dang, J. Chem. Phys. 104, 6772 (1996); L. X. Dang, J. Am. Chem. Soc. 117, 6954 (1995).
5. T.-M. Chang and L. X. Dang, J. Chem. Phys. 104, 6772 (1996); L. X. Dang, J. Am. Chem. Soc. 117, 6954 (1995).
6. W.L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
7. H. J. C. Berendsen, J. R. Grigera, and T. Straatsma. J. Phys. Chem. 87, 6269 (1987).
8. P. Barnes, J. L. Finney, J. D. Nicholas, and J. E. Quinn, Nature 282, 459 (1979).
9. P. Ahlstrom, A. Wallqvist, S. Engstrom, and B. Jonsson, Mol. Phys. 68, 563 (1989).
10. D. N. Bernardo, Y. Dung, K. K.-Jesperson, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994).
11. J. A. C. Rullman and P. T. van Duijnen, Mol. Phys. 63, 451 (1988).
12. G. Corongiu and E. Clementi, J. Chem. Phys. 64, 97 (1992); U. Niesar, G. Corongiu, E. Clementi, G. R. Kneller, and D. K. Bhattachrya, J. Phys. Chem. 98, 7949 (1990).
13. G. Corongiu and E. Clementi, J. Chem. Phys. 64, 97 (1992); U. Niesar, G. Corongiu, E. Clementi, G. R. Kneller, and D. K. Bhattachrya, J. Phys. Chem. 98, 7949 (1990).
14. F. H. Stillinger and C. W. David, J. Chem. Phys. 69, 1473 (1978).
15. P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 92, 6755 (1990).
16. R. E. Kozack and P. C. Jordan, J. Chem. Phys. 96, 3120 (1992).
17. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988);
18. M. Sprik, ibid. 95, 2659 (1991).
19. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
20. S.-B. Zhu and G. Wilse Robinson, J. Chem. Phys. 95, 2791 (1991), and references therein.
21. J. W. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
22. J. W. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
23. S. J. Stuart and B. J. Berne, J. Phys. Chem. 100, 11934 (1996).
24. T.-M. Chang, K. A. Peterson, and L. X. Dang, J. Chem. Phys. 103, 7502 (1995).
25. C. J. Tsai and K. D. Jordan, Chem. Phys. Lett. 213, 181 (1993).
26. K. Liu, M. G. Brown, C. Carter, R. J. Saykally, J. K. Gregory, and D. C. Clary, Nature 381, 501 (1996), and references therein.
27. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
28. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970).
29. S. Xantheas, J. Chem. Phys. 104, 8821 (1996); D. Feller, ibid. 96, 2703 (1991); M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996); K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
30. S. Xantheas, J. Chem. Phys. 104, 8821 (1996); D. Feller, ibid. 96, 2703 (1991); M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996); K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
31. S. Xantheas, J. Chem. Phys. 104, 8821 (1996); D. Feller, ibid. 96, 2703 (1991); M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996); K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
32. S. Xantheas, J. Chem. Phys. 104, 8821 (1996); D. Feller, ibid. 96, 2703 (1991); M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996); K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
33. H. J. C. Berendsen, J. P. M. Postma, A. Di. Nola, W. F. Van Gunsteren, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
34. J. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
35. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
36. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 71, 2703 (1979).
37. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774 (1993); B. C. Garrett and C. F. Melius, Theoretical and Computational Models for Organic Chemistry (Kluwer, Dordrecht, 1991).
38. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774 (1993); B. C. Garrett and C. F. Melius, Theoretical and Computational Models for Organic Chemistry (Kluwer, Dordrecht, 1991).
39. C. A. Coulson and D. Eisenberg, Proc. R. Soc. London, Ser. A 291, 445 (1966).
40. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1987).
41. A. K. Soper and M. G. Phillips, Chem. Phys. 107, 47 (1986).
42. A. H. Narten and H. A. Levy, J. Chem. Phys. 55, 2263 (1971).
43. W. E. Thiessen and A. H. Narten, J. Chem. Phys. 77, 2656 (1971).
44. K. A. Motakabbir and M. Berkowitz, Chem. Phys. Lett. 176, 61 (1991).
45. R. S. Taylor, L. X. Dang, and B. C. Garrett, J. Phys. Chem. 100, 6626 (1996).
46. M. Matsumoto and Y. Kataoka, J. Chem. Phys. 88, 3233 (1988).
47. S. Toxvaerd, Faraday Symp. Chem. Soc. 16, 159 (1981).
48. R. Evans, J. R. Henderson, D. C. Hoyle, A. O. Parry, and Z. A. Sabeur, Mol. Phys. 80, 755 (1993).
49. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 17, 338 (1949).
50. F. MacRitchie, Chemistry at Interfaces (Academic, San Diego, CA, 1990), p. 269.
51. R. H. Tromp, P. Postorino, G. W. Neilson, M. A. Ricci, and A. K. Soper, J. Chem. Phys. 101, 6210 (1994).
52. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
53. A. C. Shepard, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
54. F. H. Stillinger, in The Liquid State of Matter; Fluids, Simple arid Complex, edited by E. W. Montroll and J. L. Lebowitz (North-Holland, Amsterdam, 1982), p. 341.
55. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, London, 1969).