A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

Journal of Chemical Physics

Volumn 112, Issue 20, 2000, Pages 8910-8922

  Mahoney, Michael W ^a   Jorgensen, William L ^b  

^a Yale University   (United States)

^b YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000020246     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481505     Document Type: Article

References (92)

1. D. L. Beveridge, M. Mezei, P. K. Mehrotra, F. T. Marchese, G. RaviShankar, T. Vasu, and S. Swaminathan, in Molecular-Based Study of Fluids, ACS Advances in Chemistry Series 204, edited by J. M. Haile and G. A. Mansoori (American Chemical Society, Washington, DC, 1983), p. 297.
2. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
3. W. L. Jorgensen and J. D. Madura, Mol. Phys. 56, 1381 (1985).
4. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
5. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
6. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).
7. (a) A. A. Chialvo and P. T. Cummings, J. Chem. Phys. 101, 4466 (1994);
8. (b) G. Chalasinski, M. M. Szczesniak, P. Cieplak, and S. Scheiner, ibid. 94, 2873 (1991);
9. S. Harrington, R. Zhang, P. H. Poole, F. Sciortino, and H. E. Stanley, Phys. Rev. Lett. 78, 2409 (1997).
10. G. S. Kell, J. Chem. Eng. Data 20, 97 (1975).
11. (a) C. A. Angell and H, Kanno, Science 193, 1121 (1976);
12. (b) H. Kanno and C. A. Angell, J. Chem. Phys. 73, 1940 (1980);
13. (c) C. A. Angell, M. Oguni, and W. J. Sichina, J. Phys. Chem. 86, 998 (1982);
14. (d) R. J. Speedy, ibid. 91, 3354 (1987).
15. N. E. Dorsey, Properties of Ordinary Water Substance (Reinhold, New York, 1940).
16. (a) S. R. Billeter, P. M. King, and W. F. van Gunsteren, J. Chem. Phys. 100, 6692 (1994);
17. (b) C. H. Cho, S. Singh. and G. W. Robinson, Phys. Rev. Lett. 76, 1651 (1996).
18. (a) P. H. Poole, F. Sciortino, U. Essman, and H. E. Stanley, Nature (London) 360, 324 (1992);
19. (b) Phys. Rev. E 48, 3799 (1993);
20. (c) 55, 727 (1997).
21. W. L. Jorgensen and C. Jenson, J. Comput. Chem. 19, 1179 (1998).
22. L. A. Baez and P. Clancy, J. Chem. Phys. 101, 9837 (1994).
23. F. Sciortino and S. Sastry, J. Chem. Phys. 100, 3881 (1994).
24. I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 105, 4742 (1996).
25. A. Wallqvist and B. J. Berne, J. Phys. Chem. 97, 13841 (1993).
26. A. Wallqvist and P. O. Astrand, J. Chem. Phys. 102, 6559 (1995).
27. G. C. Lie and E. Clementi, Phys. Rev. A 33, 2679 (1986).
28. A. Wallqvist, Chem. Phys. 148, 439 (1990).
29. D. E. Smith and A. D. J. Haymet, J. Chem. Phys. 96, 8450 (1992).
30. O. Teleman, B. Jonsson, and S. Engstrom, Mol. Phys. 60, 193 (1987).
31. S. B. Zhu, S. Yao, J. B. Zhu, S. Singh, and G. W. Robinson, J. Phys. Chem. 95, 6211 (1991).
32. S. B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys. 95, 2791 (1991).
33. D. J. Swanton, G. B. Bacskay, and N. S. Hush, Chem. Phys. 82, 303 (1983).
34. D. J. Swanton, G. B. Bacskay, and N. S. Hush, J. Chem. Phys. 84, 5715 (1986).
35. M. Richardson and W. L. Jorgensen, unpublished results.
36. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
37. J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990).
38. T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett, 177, 433 (1991).
39. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
40. M. W. Mahoney and W. L. Jorgensen (unpublished).
41. W. L. Jorgensen, Chem. Phys. Lett. 92, 405 (1982).
42. W. L. Jorgensen, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer (Wiley, New York, 1998), p. 1754.
43. (a) H. E. Alper and R. M. Levy, J. Chem. Phys. 91, 1242 (1989);
44. (b) J. W. Essex and W. L. Jorgensen, J. Phys. Chem. 99, 17956 (1995).
45. W. L. Jorgensen. BOSS, Version 3.8 Yale University, New Haven, CT, 1997.
46. (a) M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987);
47. (b) D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 1996).
48. W. W. Wood, in Physics of Simple Liquids, edited by H. N. V. Temperley, J. S. Rowlinson, and G. S. Rushbrooke (North Holland, Amsterdam, 1968).
49. H. Sato, M. Uematsu, K. Watanabe, A. Saul, and W. Wagner, J. Phys. Chem. Ref. Data 17, 1439 (1988).
50. C. G. Malmberg and A. A. Maryott, J. Res. Natl. Bur. Stand. 56, 1 (1956).
51. (a) K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989);
52. (b) S. L. Carnie and G. N. Patey, Mol. Phys. 47, 1129 (1982);
53. (c) T. Head-Gordon and F. H. Stillinger, J. Chem. Phys. 98, 3313 (1993);
54. (d) J. Verhoeven and A. Dymanus, ibid. 52, 3222 (1970);
55. (e) S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, ibid. 59, 2254 (1973).
56. (a) A. K. Soper and M. G. Phillips. Chem. Phys. 107, 47 (1986);
57. (b) A. K. Soper, 107, 61 (1986);
58. (c) J. Chem. Phys. 101, 6888 (1994).
59. (a) Y. E. Gorbaty and Y. N. Demianets, Chem. Phys. Lett. 100, 450 (1983);
60. (b) Y. E. Gorbaty and Y. N. Demianets, Mol. Phys. 55, 571 (1985);
61. (c) A. V. Okhulkov, Y. N. Demianets, and Y. E. Gorbaty, J. Chem. Phys. 100, 1578 (1994);
62. (d) Y. E. Gorbaty, G. V. Bondarenko, A. G. Kalinichev, and A. V. Okhulkov, Mol. Phys. 96, 1659 (1999).
63. (a) P. W. Bridgman, Proc. Am. Acad. Arts Sci. 48, 309 (1912);
64. (b) P. W. Bridgman, J. Chem. Phys. 5, 964 (1937);
65. (c) 3, 597 (1935).
66. M. R. Reddy and M. Berkowitz, J. Chem. Phys. 87, 6682 (1987).
67. R. W. Impey, M. L. Klein, and I. R. McDonald, J. Chem. Phys. 74, 647 (1981); K. Bagchi, S. Balasubramanian, and M. L. Klein, ibid. 107, 8561 (1997).
68. R. W. Impey, M. L. Klein, and I. R. McDonald, J. Chem. Phys. 74, 647 (1981); K. Bagchi, S. Balasubramanian, and M. L. Klein, ibid. 107, 8561 (1997).
69. A. G. Kalinichev, Y. E. Gorbaty, and A. V. Okhulkov, J. Mol. Liq. 82, 57 (1999).
70. H. Kanno and C. A. Angell, J. Chem. Phys. 70, 4008 (1979).
71. J. D. Madura, B. M. Pettitt, and D. F. Calef, Mol. Phys. 64, 325 (1988).
72. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, Oxford, 1969).
73. F. H. Stillinger, J. Phys. Chem. 74, 3677 (1970).
74. K. S. Kim, B. J. Mhin, U. Choi, and K. Lee, J. Phys. Chem. 97, 6649 (1992).
75. D. Feller, J. Phys. Chem. 96, 6104 (1992).
76. S. Scheiner, Annu. Rev. Phys. Chem. 45, 23 (1994).
77. B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer, and L. Radom, J. Chem. Phys. 92, 1240 (1990).
78. K. Kim and K. D. Jordan, J. Phys. Chem. 98, 10089 (1994).
79. T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977).
80. R. S. Fellers, C. Leforestier, L. B. Braly, M. G. Brown, and R. J. Saykally, Science 284, 945 (1999).
81. GAUSSIAN 95, Development Version (Revision E.1), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, M. C. Strain. J. C. Burant, R. E. Stratman, G. A. Petersson, J. A. Montgomery, V. G. Zakrzewski, K. Raghavachari, P. Y. Ayala, Q. Cui, K. Morokuma, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, A. Nanayakkara, M. Challacombe, C. Y. Peng, J. P. Stewart, C. Gonzalez, M. Head-Gordon, P. M. W. Gill, B. G. Johnson, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA. 1996.
82. C. Pangali, M. Rao, and B. J. Berne. Mol. Phys. 40, 661 (1980).
83. L. Bosio, S. H. Chen, and J. Teixeira, Phys. Rev. A 27, 1468 (1983).
84. F. Sciortino, A. Geiger, and H. E. Stanley, Phys. Rev. Lett. 65, 3452 (1990).
85. G. W. Robinson, C. H. Cho, and J. Urquidi, J. Chem. Phys. 111, 698 (1999).
86. R. J. Speedy and C. A. Angell, J. Chem. Phys. 65, 851 (1976).
87. O. Mishima and H. E. Stanley, Nature (London) 396, 329 (1998).
88. H. E. Stanley, S. V. Buldyrev, M. Canpolat, M. Meyer, O. Mishima, M. R. Sadr-Lahijany, A. Scala, and F. W. Starr, Physica A 257, 213 (1998).
89. O. Mishima and H. E. Stanley, Nature (London) 392, 164 (1998).
90. H. Tanaka, J. Chem. Phys. 105, 5099 (1996).
91. W. L. Jorgensen and J. Tirado-Rives, J. Phys. Chem. 100, 14508 (1996).
92. L. X. Dang, personal communication.