Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations

Journal of Chemical Physics

Volumn 118, Issue 20, 2003, Pages 9291-9296

  Rick, Steven W ^a   Haymet, A D J ^b,c  

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b University of Houston   (United States)

^c CSIRO   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DEGREES OF FREEDOM (MECHANICS); HYDROGEN BONDS; MATHEMATICAL MODELS; MONTE CARLO METHODS; PERMITTIVITY; PROTONS; THERMAL EFFECTS; WATER;

PROTON CONFIGURATIONS; PROTON DISORDERED CRYSTAL; PROTON POSITIONS;

ICE;

EID: 0037603234     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1568337     Document Type: Article

References (39)

1. N. H. Fletcher, The Physics of Rainclouds (Cambridge University Press, Cambridge, England, 1962).
2. N. Fletcher, The Chemical Physics of Ice (Cambridge University Press, Cambridge, England, 1970).
3. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, New York, 1969).
4. M. Tyagi and S. S. N. Murthy, J. Phys. Chem. A 106, 5072 (2002).
5. A. Rahman and F. H. Stillinger, J. Chem. Phys. 57, 4009 (1972).
6. A. Yanagawa and J. F. Nagle, Chem. Phys. 43, 329 (1979).
7. G. T. Barkema and J. de Boer, J. Chem. Phys. 99, 2059 (1993).
8. N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
9. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
10. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
11. G. T. Barkema and M. E. J. Newman, Phys. Rev. E 57, 1155 (1998).
12. J. F. Nagle, J. Math. Phys. 7, 1484 (1964).
13. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
14. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
15. Quantization of the hydrogen atoms could be treated using path integral methods.
16. E. R. Davidson and K. Morokuma, J. Chem. Phys. 81, 3741 (1984).
17. K. S. Pitzer and J. Polissar, J. Phys. Chem. 60, 1140 (1956).
18. I. Minagawa, J. Phys. Soc. Jpn. 50, 3669 (1981).
19. G. P. Johari and E. Whalley, J. Chem. Phys. 75, 1333 (1981).
20. O. Wörz and R. H. Cole, J. Chem. Phys. 51, 1546 (1969).
21. S. Kawada and J. Niinuma, J. Phys. Soc. Jpn. 43, 715 (1977).
22. Y. Tajima, T. Matsuo, and H. Suga, J. Phys. Chem. Solids 35, 1135 (1984).
23. O. Yamamuro, N. Kuratomi, T. Matsuo, and H. Suga, Solid State Commun. 73, 317 (1990).
24. A. J. Leadbetter, R. C. Ward, J. W. Clark, P. A. Tucker, T. Matsuo, and H. Suga, J. Chem. Phys. 82, 424 (1985).
25. S. M. Jackson, V. M. Nield, R. M. Whitworth, M. Orguro, and C. C. Wilson, J. Phys. Chem. B 101, 6142 (1997).
26. M. Neumann, J. Chem. Phys. 85, 1567 (1986).
27. M. Rami Ready and M. Berkowitz, Chem. Phys. Lett. 155, 173 (1989).
28. H. E. Alper and R. M. Levy, J. Chem. Phys. 91, 1242 (1989).
29. Y. Guissani and B. Guillot, J. Chem. Phys. 98, 8221 (1993).
30. S. W. Rick, J. Phys. Chem. 114, 2276 (2001).
31. L. Onsager and M. Dupuis, in Electrolytes, edited by B. Pesce (Pergamon, Oxford, 1962), p. 27.
32. E. R. Batista, S. S. Xantheas, and H. Jónsson, J. Chem. Phys. 109, 4546 (1998).
33. E. R. Batista, S. S. Xantheas, and H. Jónsson, J. Chem. Phys. 112, 3285 (2000).
34. L. Delle Site, A. Alavi, and R. M. Lynden-Bell, Mol. Phys. 96, 1683 (1999).
35. J. F. Nagle, J. Chem. Phys. 61, 883 (1974).
36. D. J. Adams, J. Phys. C 17, 4063 (1984).
37. N. Bjerrum, Science 115, 385 (1952).
38. J. A. Hayward and J. R. Reimers, J. Chem. Phys. 106, 1518 (1997).
39. J. Anderson, J. J. Ullo, and S. Yip, J. Chem. Phys. 87, 1726 (1987).