Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice

Journal of Physical Chemistry B

Volumn 102, Issue 44, 1998, Pages 8641-8653

  Buch, V ^a   Sandler, P ^a   Sadlej, J ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11744285418     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980866f     Document Type: Article

References (109)

1. (a) Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Oxford University Press: New York, 1969.
2. (b) Hobbs, P. V. Ice Physics; Clarendon: Oxford, 1974.
3. (c) Stillinger, F. H. Science 1980, 209, 451.
4. Kawada, S. J. Phys. Soc. Jpn. 1972, 32, 1442. Tajima, Y.; Matsuo, T.; Suga, H. Nature 1982, 299, 810.
5. Kawada, S. J. Phys. Soc. Jpn. 1972, 32, 1442. Tajima, Y.; Matsuo, T.; Suga, H. Nature 1982, 299, 810.
6. (a) Jackson, S. M.; Nield, V. M.; Whitworth, R. W.; Oguro, M.; Wilson, C. C. J. Phys. Chem. B 1997, 101, 6142.
7. (b) Line, C. M. B.; Whitworth, R. W. J. Chem. Phys. 1996, 104, 10008.
8. (c) Jackson, S.; Whitworth, R. W. J. Phys. Chem. B 1997, 101, 6177.
9. (a) Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1978, 68, 666.
10. (b) Reimers, J. R.; Watts, R. O.; Klein, M. L. Chem. Phys. 1982, 64, 95. Coker, D. F.; Miller, R. E.; Watts, R. O. J. Chem. Phys. 1985, 82, 3554.
11. (b) Reimers, J. R.; Watts, R. O.; Klein, M. L. Chem. Phys. 1982, 64, 95. Coker, D. F.; Miller, R. E.; Watts, R. O. J. Chem. Phys. 1985, 82, 3554.
12. (c) Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
13. (d) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. Intermolecular Forces; Pullman, B. Ed.; Reidel: Dordrecht, 1981; pp 331-342.
14. (e) Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Chem. Phys. 1987, 91, 6269.
15. (f) Cho, C. H.; Singh, S.; Robinson, G. W. J. Chem. Phys. 1997, 107, 7979.
16. (a) Sprik, M.; Klein, M. L. J. Chem. Phys. 1988, 89, 7556.
17. (b) Ahlstrom, P.; Wallquist, A.; Engstrom, S.; Jonsson, B. Mol. Phys. 1989, 68, 563.
18. (c) Wallquist, A.; Ahlstrom, P.; Karlstrom, G. J. Phys. Chem. 1990, 94, 1649.
19. (d) Zhu, S. B.; Singh, S.; Robinson, G. W. J. Chem. Phys. 1991, 95, 2791.
20. (e) Cieplak, P.; Kollman, P.; Lybrand, T. J. Chem. Phys. 1992, 92, 6755.
21. (f) Kuwajima, S.; Warshel, A. J. Phys. Chem. 1990, 94, 460.
22. (g) Millot, C.; Stone, A. J. Mol. Phys. 1992, 77, 439.
23. (h) Corongiu, G.; Clementi, E. J. Chem. Phys. 1992, 97, 2030.
24. (i) Sciortino, F.; Corongiu, G. J. Chem. Phys. 1993, 98, 5694.
25. (j) Halley, J. W.; Rustad, J. R.; Rahman, A. J. Chem. Phys. 1993, 98, 4110.
26. (k) Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
27. (l) Bernardo, D. N.; Ding, Y.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1994, 98, 4180.
28. (m) Brodholt, J.; Sampoli, M.; Vallauri, R. Mol. Phys. 1995, 85, 81.
29. (n) Wheatley, R. J. Mol. Phys. 1996, 87, 1083.
30. (o) Dang, L. X.; Chang, T. J. Chem. Phys. 1997, 106, 8149.
31. Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062.
32. (a) Liu, K.; Loeser, J. G.; Elrod, M. J.; Host, B. C.; Rzepiela, J. A.; Pugliano, N.; Saykally, R. J. J. Am. Chem. Soc. 1994, 116, 3507.
33. (b) Cruzan, J. D.; Braly, L. B.; Liu, K.; Brown, M. G.; Loeser, J. G.; Saykally, R. J. Science 1996, 271, 59.
34. (c) Liu, K.; Brown, M. G.; Cruzan, J. D.; Saykally, R. J. Science 1996, 271, 62.
35. (d) Liu, K.; Brown, M. G.; Carter, C.; Saykally, R. J.; Gregory, J. K.; Clary, D. C. Nature 1996, 381, 501.
36. (e) Liu, K.; Cruzan, J. D.; Saykally, R. J. Science 1996, 271, 929 and references therein.
37. Huisken, F.; Kaloudis, M.; Kulcke, J. Chem. Phys. 1996, 104, 17.
38. (a) Pribble, R. N.; Zwier, T. S. Science 1994, 265, 75.
39. (b) Gruenloh, C. J.; Carney, J. R.; Arrington, C. A.; Zwier, T. S.; Fredericks, S. Y.; Jordan, K. D. Science 1997, 276, 1678.
40. Buck, U.; Ettischer, I.; Melzer, M.; Buch, V.; Sadlej, J. Phys. Rev. Lett. 1998, 80, 2578.
41. Morse, M. D.; Rice, S. A. J. Chem. Phys. 1982, 76, 650.
42. Pauling, L. J. Am. Chem. Soc. 1935, 57, 2680. For an improvement of the accuracy of the entropy calculation, see: Nagle, J. F. J. Math. Phys. 1966, 7, 1484.
43. Pauling, L. J. Am. Chem. Soc. 1935, 57, 2680. For an improvement of the accuracy of the entropy calculation, see: Nagle, J. F. J. Math. Phys. 1966, 7, 1484.
44. Devlin, J. P. Int. Rev. Phys. Chem. 1990, 9, 29.
45. (a) Onsager, L. J. Phys. Chem. 1939, 43, 189.
46. (b) Davidson, E. R.; Morokuma, K. J. Chem. Phys. 1984, 81, 3741.
47. Barkema, G. T.; de Boer, J. J. Chem. Phys. 1993, 99, 2059.
48. Bjerrum, N. Science 1952, 115, 386.
49. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142 and references therein.
50. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
51. (a) Buch, V.; Delzeit, L.; Blackledge, C.; Devlin, J. P. J. Phys. Chem. 1996, 100, 3732.
52. (b) Rowland, B.; Kadagathur, S.; Devlin, J. P.; Buch, V.; Feldmann, T.; Wojcik, M. J. Chem. Phys. 1995, 102, 8328.
53. Gregory, J. K.; Clary, D. C. J. Phys. Chem. 1996, 100, 18014.
54. Sremniak, L. S.; Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1996, 105, 3715.
55. Smith, P. E.; van Gunstern, W. F. J. Chem. Phys. 1994, 100, 3169 and references therein.
56. (a) Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; Wiley: New York, 1991.
57. (b) McCammon, J. A.; Harvey, S. C. Dynamics of Proteins and Nucleic Acids; Cambridge University Press: Cambridge, 1987.
58. (a) Billeter, S. R.; King, P. M.; van Gunstern, W. F. J. Chem. Phys. 1994, 100, 6692.
59. (b) Kuharski, R. A.; Rossky, P. J. J. Chem. Phys. 1985, 82, 5164.
60. (c) Wallqvist, A.; Berne, B. J. Chem. Phys. Lett. 1985, 117, 214.
61. Whalley, E. Can. J. Chem. 1977, 55, 3429. Rice, S. A.; Bergen, M. S.; Belch, A. C.; Nielsen, G. J. Phys. Chem. 1983, 87, 4295. Wojcik, M.; Buch, V.; Devlin, J. P. J. Chem. Phys. 1993, 99, 2332.
62. Whalley, E. Can. J. Chem. 1977, 55, 3429. Rice, S. A.; Bergen, M. S.; Belch, A. C.; Nielsen, G. J. Phys. Chem. 1983, 87, 4295. Wojcik, M.; Buch, V.; Devlin, J. P. J. Chem. Phys. 1993, 99, 2332.
63. Whalley, E. Can. J. Chem. 1977, 55, 3429. Rice, S. A.; Bergen, M. S.; Belch, A. C.; Nielsen, G. J. Phys. Chem. 1983, 87, 4295. Wojcik, M.; Buch, V.; Devlin, J. P. J. Chem. Phys. 1993, 99, 2332.
64. (a) Howe, R. J. Phys. 1987, C1, 599.
65. (b) Hayward, J. A.; Reimers, J. R. J. Chem. Phys. 1997, 106, 1518.
66. (c) Cota, E.; Hoover, W. G. J. Chem. Phys. 1977, 67, 3839.
67. 0xy denote dipole components parallel and perpendicular to the interlayer c-axis).
68. Walley, E. J. Glaciol. 1978, 21, 13.
69. Kittel, C. Introduction to Solid State Physics; Wiley: New York, 1971; Chapters 13, 14.
70. j - 1.
71. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: Cambridge, 1987; Chapter 10.6.
72. Kuhs, W. F.; Lehmann, M. S. Water Sci. Rev. 1986, 2, 1.
73. (a) Anderson, J. B. J. Chem. Phys. 1975, 63, 1499.
74. (b) Anderson, J. B. J. Chem. Phys. 1976, 65, 4121.
75. (c) Suhm, M. A.; Watts, R. O. Phys. Rep. 1991, 204, 293.
76. (a) Buch, V. J. Chem. Phys. 1992, 97, 726.
77. (b) Sandler, P.; Jung, J.; Szczesniak, M. M.; Buch, V. J. Chem. Phys. 1994, 101, 1378.
78. (c) Sandler, P.; Buch, V.; Sadlej, J. J. Chem. Phys. 1996, 105, 10387.
79. 3 reflects the reduction of the density of MKW ice minimum with respect to estimated "true" minimum ice density.
80. (a) Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1987; Chapter 5.
81. (b) Valleau, J. P.; Whittington, S. G. In Statistical Mechanics A. Modern Theoretical Chemistry; Berne, B. J.; Ed.; Plenum Press: New York, 1977; Vol. 5, pp. 137-168.
82. (a) Ruocco, G.; Sampoli, M. Mol. Phys. 1994, 82, 875.
83. (b) Neumann, M. Mol. Phys. 1983, 50, 841.
84. Krynicki, K.; Green, C. D.; Sawyer, D. W. Faraday Discuss. Chem. Soc. 1987, 66, 199.
85. West, R. C., Ed. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1984; p E-56.
86. Owicki, J. C.; Scheraga, H. A. J. Am. Chem. Soc. 1977, 99, 7403.
87. Powles, J. G. Mol. Phys. 1981, 42, 757.
88. (a) Soper, A. K.; Phillips, M. G. Chem. Phys. 1986, 107, 47.
89. (b) Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247.
90. (c) Narten, F. H.; Levy, H. A. J. Chem. Phys. 1971, 55, 2263.
91. Sandler, P. General purpose QCLUSTER program for RBDMC simulation of an arbitrary molecular cluster, available via anonymous ftp on cold.fh.huji.ac.il.
92. (a) Watson, J. K. G. Mol. Phys. 1968, 15, 479.
93. (b) Ernesti, A.; Hutson, J. M. Chem. Phys. Lett. 1994, 222, 257.
94. (c) Eckart, C. Phys. Rev. 1935, 47, 552.
95. Kabsch, A. Acta Crystallogr. A 1976, 32, 922.
96. Hermansson, K.; Lingren, J.; Probst, M. M. Chem. Phys. Lett. 1995, 233, 371.
97. Mas, E. M.; Szalewicz, K. J. Chem. Phys. 1996, 104, 1996.
98. For example, see: Kim, K.; Jordan, K. D.; Zwier, T. S. J. Am. Chem. Soc. 1994, 116, 11568 and references therein.
99. Jensen, J. O.; Krishnan, P. N.; Burke, L. A. Chem. Phys. Lett. 1995, 241, 253.
100. Lobaugh, J.; Voth, A. J. Chem. Phys. 1997, 106, 2400 and references therein.
101. For example, see: Gregory, J. K.; Clary, D. C. J. Chem. Phys. 1996, 105, 6626. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332. van der Avoird, A.; Olthof, E. H. T.; Wormer, P. E. S. J. Chem. Phys. 1996, 105, 8034. Szabo, D.; Bacic, Z.; Burgi, T.; Leutwyler, S. Chem. Phys. Lett. 1995, 244, 283.
102. For example, see: Gregory, J. K.; Clary, D. C. J. Chem. Phys. 1996, 105, 6626. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332. van der Avoird, A.; Olthof, E. H. T.; Wormer, P. E. S. J. Chem. Phys. 1996, 105, 8034. Szabo, D.; Bacic, Z.; Burgi, T.; Leutwyler, S. Chem. Phys. Lett. 1995, 244, 283.
103. For example, see: Gregory, J. K.; Clary, D. C. J. Chem. Phys. 1996, 105, 6626. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332. van der Avoird, A.; Olthof, E. H. T.; Wormer, P. E. S. J. Chem. Phys. 1996, 105, 8034. Szabo, D.; Bacic, Z.; Burgi, T.; Leutwyler, S. Chem. Phys. Lett. 1995, 244, 283.
104. For example, see: Gregory, J. K.; Clary, D. C. J. Chem. Phys. 1996, 105, 6626. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332. van der Avoird, A.; Olthof, E. H. T.; Wormer, P. E. S. J. Chem. Phys. 1996, 105, 8034. Szabo, D.; Bacic, Z.; Burgi, T.; Leutwyler, S. Chem. Phys. Lett. 1995, 244, 283.
105. Jonsson, H. ACS Abstract; San Francisco, 1997.
106. Materer, N.; Starke, U.; Barbieri, A.; van Hove, M. A.; Somorjay, G. A.; Kroes, G. J.; Minot, C. J. Phys. Chem. 1995, 99, 6267.
107. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Phys. Rev. Lett. 1993, 70, 2313.
108. Li, J. C.; Leslie, M. J. Phys. Chem. 1997, 101, 6304. Klug, D. D.; Tse, J. S.; Whalley, E. J. Chem. Phys. 1991, 95, 7011.
109. Li, J. C.; Leslie, M. J. Phys. Chem. 1997, 101, 6304. Klug, D. D.; Tse, J. S.; Whalley, E. J. Chem. Phys. 1991, 95, 7011.