Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study
Coadsorption of carbon monoxide (CO) and nitric oxide (NO) on the Cu2O(111) surface was studied using periodic density functional theory calculations. It is interesting to find that CO+NO on Cu2O(111)...
Next Article
Failure of the constrained equilibrium hypothesis in nucleation
The purpose of this investigation is to find whether solutions of the Becker–Döring–Tunitskii coupled differential equations can yield results closely paralleling those found in molec...

Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids

J. Chem. Phys. 131, 174504 (2009); doi:10.1063/1.3253686

Published 2 November 2009

You are not logged in to this journal. Log in

Alauddin Ahmed and Richard J. Sadus
Centre for Molecular Simulation, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia
Molecular dynamics simulations are reported for the solid-liquid coexistence properties of n-6 Lennard-Jones fluids, where n=12, 11, 10, 9, 8, and 7. The complete phase behavior for these systems has been obtained by combining these data with vapor-liquid simulations. The influence of n on the solid-liquid coexistence region is compared using relative density difference and miscibility gap calculations. Analytical expressions for the coexistence pressure, liquid, and solid densities as a function of temperature have been determined, which accurately reproduce the molecular simulation data. The triple point temperature, pressure, and liquid and solid densities are estimated. The triple point temperature and pressure scale with respect to 1/n, resulting in simple linear relationships that can be used to determine the pressure and temperature for the limiting [infinity]-6 Lennard-Jones potential. The simulation data are used to obtain parameters for the Raveché, Mountain, and Streett and Lindemann melting rules, which indicate that they are obeyed by the n-6 Lennard Jones potentials. In contrast, it is demonstrated that the Hansen–Verlet freezing rule is not valid for n-6 Lennard-Jones potentials. ©2009 American Institute of Physics
History: Received 5 August 2009; accepted 2 October 2009; published 2 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174504/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (341 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 64.70.dj
    Melting of specific substances
  • 64.75.Bc
    Solubility
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (48)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. P. A. Monson and D. A. Kofke, Adv. Chem. Phys. 115, 113 (2000).
  2. D. Frenkel and J. P. McTague, Annu. Rev. Phys. Chem. 31, 491 (1980).
  3. J. A. Barker and D. Henderson, J. Chem. Phys. 47, 4714 (1967).
  4. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971).
  5. H. C. Longuet-Higgins and B. Widom, Mol. Phys. 8, 549 (1964).
  6. H. Meyer, O. Biermann, R. Faller, D. Reith, and F. Müller-Plathe, J. Chem. Phys. 113, 6264 (2000).
  7. H. Okumura and F. Yonezawa, J. Chem. Phys. 113, 9162 (2000).
  8. I. Charpentier and N. Jakse, J. Chem. Phys. 123, 204910 (2005).
  9. K. Kiyohara, T. Spyriouni, K. E. Gubbins, and A. Z. Panagiotopoulos, Mol. Phys. 89, 965 (1996).
  10. D. Heyes and J. Powles, Mol. Phys. 95, 259 (1998).
  11. D. Heyes, G. Rickayzen, and A. Brańka, Mol. Phys. 102, 2057 (2004).
  12. P. A. Gordon, J. Chem. Phys. 125, 014504 (2006).
  13. J. Ge, G. -W. Wu, B. D. Todd, and R. J. Sadus, J. Chem. Phys. 119, 11017 (2003).
  14. L. Wang and R. J. Sadus, Phys. Rev. E 74, 031203 (2006).
  15. D. A. Kofke, J. Chem. Phys. 98, 4149 (1993)
    16. R. Agrawal and D. A. Kofke, Mol. Phys. 85, 43 (1995).
  16. J. -P. Hansen and L. Verlet, Phys. Rev. 184, 151 (1969)
    17. J. -P. Hansen, Phys. Rev. A 2, 221 (1970).
  17. W. B. Streett, H. J. Raveché, and R. D. Mountain, J. Chem. Phys. 61, 1960 (1974)
    18. H. J. Raveché, R. D. Mountain, and W. B. Streett, ibid. 61, 1970 (1974).
  18. A. J. C. Ladd and L. V. Woodcock, Chem. Phys. Lett. 51, 155 (1977)
    19. Mol. Phys. 36, 611 (1978).
  19. K. Chokappa and P. Clancy, Mol. Phys. 61, 597 (1987)
    20. 61, 617 (1987).
  20. T. -J. Hsu and C. -Y. Mou, Mol. Phys. 75, 1329 (1992).
  21. A. Barroso and A. L. Ferreira, J. Chem. Phys. 116, 7145 (2002).
  22. J. R. Morris and X. Song, J. Chem. Phys. 116, 9352 (2002).
  23. J. R. Errington, J. Chem. Phys. 120, 3130 (2004).
  24. E. A. Mastny and J. J. de Pablo, J. Chem. Phys. 122, 124109 (2005)
    25. 127, 104504 (2007).
  25. G. C. McNeil-Watson and N. B. Wilding, J. Chem. Phys. 124, 064504 (2006).
  26. D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids, 2nd ed. (Academic, New York, 2008).
  27. R. J. Sadus, Molecular Simulation of Fluids: Theory, Algorithms, and Object-Orientation (Elsevier, Amsterdam, 1999).
  28. D. J. Evans, W. G. Hoover, B. H. Failor, B. Moran, and A. J. C. Ladd, Phys. Rev. A 28, 1016 (1983).
  29. C. W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, NJ, 1971).
  30. W. G. Hoover, M. Ross, K. W. Johnson, D. Henderson, J. A. Barker, and B. C. Brown, J. Chem. Phys. 52, 4931 (1970).
  31. J. N. Cape and L. V. Woodcock, Chem. Phys. Lett. 59, 271 (1978).
  32. R. Agrawal and D. A. Kofke, Phys. Rev. Lett. 74, 122 (1995).
  33. D. C. Wang and A. P. Gast, J. Phys.: Condens. Matter 11, 10133 (1999).
  34. S. Hess, M. Kröger, and H. Voigt, Physica A 250, 58 (1998).
  35. W. G. Hoover, S. G. Gray, and K. W. Johnson, J. Chem. Phys. 55, 1128 (1971).
  36. W. G. Hoover and F. H. Ree, J. Chem. Phys. 49, 3609 (1968).
  37. W. T. Ashurst and W. G. Hoover, Phys. Rev. A 11, 658 (1975).
  38. H. Matsuda and Y. Hiwatari, in Cooperative Phenomena, edited by H. Haken and M. Wagner (Springer, New York, 1973).
  39. M. A. van der Hoef, J. Chem. Phys. 113, 8142 (2000).
  40. D. A. Kofke, in Monte Carlo Methods in Chemistry, Advances in Chemical Physics Vol. 105, edited by D. M. Ferguson, J. I. Siepmann, and D. G. Truhlar (Wiley, New York, 1999).
  41. P. J. Camp and G. N. Patey, J. Chem. Phys. 114, 399 (2001)
    42. P. J. Camp, Phys. Rev. E 67, 011503 (2003).
  42. Y. S. Wei and R. J. Sadus, AIChE J. 46, 169 (2000).
  43. F. A. Lindemann, Phys. Z. 11, 609 (1910).
  44. F. E. Simon and G. Z. Glatzel, Z. Anorg. Allg. Chem. 178, 309 (1929).
  45. R. K. Crawford and W. B. Daniels, J. Chem. Phys. 55, 565 (1971).
  46. M. Ross, Phys. Rev. 184, 233 (1969).
  47. P. V. Giaquinta and G. Giunta, Physica A 187, 145 (1992).
  48. S. -N. Luo, A. Strachan, and D. C. Swift, J. Chem. Phys. 122, 194709 (2005).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics