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Numerical calculation of the combinatorial entropy of partially ordered ice

J. Chem. Phys. 127, 224502 (2007); doi:10.1063/1.2800002

Published 11 December 2007

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Bernd A. Berg
School of Computational Science, Florida State University, Tallahassee, Florida 32306-4120, USA, Department of Physics, Florida State University, Tallahassee, Florida 32306-4350, USA, and John von Neumann-Institut für Computing, Forschungszentrum Jülich, 52425 Jülich, Germany

Wei Yang
School of Computational Science, Florida State University, Tallahassee, Florida 32306-4120, USA, Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA, and Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306-4380, USA
Using a one-parameter case as an example, we demonstrate that multicanonical simulations allow for accurate estimates of the residual combinatorial entropy of partially ordered ice. For the considered case, corrections to an (approximate) analytical formula are found to be small, never exceeding 0.5%. The method allows one as well to calculate combinatorial entropies for other systems. ©2007 American Institute of Physics
History: Received 20 August 2007; accepted 26 September 2007; published 11 December 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/224502/1
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KEYWORDS and PACS

Keywords
PACS
  • 65.40.Gr
    Entropy and other thermodynamical quantities of crystalline solids
  • 61.43.Bn
    Structural modeling of disordered solids including serial-addition models, computer simulation
  • 05.40.-a
    Fluctuation phenomena, random processes, noise, and Brownian motion
  • 61.50.Lt
    Crystal binding; cohesive energy
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (28)
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  1. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933).
  2. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, Oxford, 1969).
  3. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
  4. W. F. Giauque and M. Ashley, Phys. Rev. 43, 81 (1933).
  5. A unique ground state is expected if one allows for, possibly, astronomically long relaxation times. Therefore, the residual entropy of ice is not supposed to violate the third law of thermodynamics.
  6. L. Pauling, J. Am. Chem. Soc. 57, 2680 (1935).
  7. W. F. Giauque and J. W. Stout, J. Am. Chem. Soc. 58, 1144 (1936).
  8. L. Onsager and M. Dupuis, Rend. Sc. Int. Fis. Enrico Fermi 10, 294 (1960).
  9. J. F. Nagle, J. Math. Phys. 7, 1484 (1966).
  10. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992).
  11. B. A. Berg and T. Celik, Phys. Rev. Lett. 69, 2292 (1992).
  12. B. A. Berg, C. Muguruma, and Y. Okamoto, Phys. Rev. B 75, 092202 (2007).
  13. S. J. La Placa, W. C. Hamilton, B. Kamb, and A. Prakash, J. Chem. Phys. 58, 567 (1973).
  14. J. D. Londono, W. F. Kuhs, and J. L. Finney, J. Chem. Phys. 98, 4878 (1993).
  15. J. D. Lobban, J. L. Finney, and W. F. Kuhs, J. Chem. Phys. 112, 7169 (2000).
  16. Y. Takagi, J. Phys. Soc. Jpn. 3, 271 (1948).
  17. I. Minagawa, J. Phys. Soc. Jpn. 50, 3669 (1981).
  18. R. Howe and R. W. Whitworth, J. Chem. Phys. 86, 6443 (1987).
  19. L. G. MacDowell, E. Sanz, C. Vega, and J. L. F. Abascal, J. Chem. Phys. 121, 10145 (2004).
  20. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. 122, 114507 (2005).
  21. W1=Omega1/N with Omega and p given by Eqs. (6), (7) of Ref. 18.
  22. B. A. Berg (unpublished).
  23. B. A. Berg, Markov Chain Monte Carlo Simulations and Their Statistical Analysis (World Scientific, Singapore, 2004).
  24. This is Eq. (3.70) of Ref. 23 for q=2 and h=2H. Compare also the simulation of Chap. 3.3.4.6.
  25. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
  26. B. A. Berg, Comput. Phys. Commun. 153, 397 (2003).
  27. O. Haida, T. Matsuo, H. Suga, and S. Seki, J. Chem. Thermodyn. 6, 815 (1974).
  28. N. Giovambattista, P. J. Rossky, and P. G. Debenedetti, Phys. Rev. E 73, 041604 (2006).

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