Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10350-10357

  Calvo, F ^a   Neirotti, J P ^b   Freeman, David L ^b   Doll, J D ^c  

^a CEA GRENOBLE   (France)

^b University of Rhode Island   (United States)

^c BROWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PHASE EQUILIBRIA;

LENNARD-JONES CLUSTERS; MICROCANONICAL ENSEMBLES; PARALLEL TEMPERING;

SUPERCRITICAL FLUIDS;

EID: 0033701180     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481672     Document Type: Article

References (41)

1. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1991).
2. I. Andricioaei and J. E. Straub, J. Chem. Phys. 107, 9117 (1997).
3. U. E. Hansmann and Y. Okamoto, Phys. Rev. E 56, 2228 (1997).
4. E. Marinari and G. Parisi, Europhys. Lett. 19, 451 (1992).
5. J. I. Siepmann and D. Frenkel, Mol. Phys. 75, 59 (1992).
6. C. Pangali, M. Rao, and B. J. Berne, Chem. Phys. Lett. 55, 413 (1978).
7. D. D. Frantz, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 93, 2769 (1990).
8. D. D. Frantz, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 97, 5713 (1992).
9. A. Matro, D. L. Freeman, and R. Q. Topper, J. Chem. Phys. 104, 8690 (1996).
10. E. Curotto, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 109, 1643 (1998).
11. H. Xu and B. J. Berne, J. Chem. Phys. 110, 10299 (1999).
12. J. P. K. Doye and D. J. Wales, Phys. Rev. Lett. 80, 1357 (1998).
13. J. P. K. Doye, D. J. Wales, and M. A. Miller, J. Chem. Phys. 109, 8143 (1998).
14. J. P. K. Doye, M. A. Miller, and D. J. Wales, J. Chem. Phys 110, 6896 (1999).
15. M. A. Miller, J. P. K. Doye, and D. J. Wales, Phys. Rev. E 60, 3701 (1999).
16. J. P. Neirotti, F. Calvo, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 112, 10340 (2000), preceding paper.
17. M. A. Miller and D. J. Wales, J. Chem. Phys. 107, 8568 (1997).
18. R. S. Dumont, J. Chem. Phys. 95, 9172 (1991).
19. S. C. Smith, J. Chem. Phys. 97, 2406 (1992).
20. F. Calvo and P. Labastie, Eur. Phys. J. D 3, 229 (1998).
21. E. M. Pearson, T. Halicioglu, and W. A. Tiller, Phys. Rev. A 32, 3030 (1985).
22. N. Metropolis, A. Rosenbluth, M. N. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
23. C. J. Geyer and E. A. Thompson, J. Am. Stat. Assoc. 90, 909 (1995).
24. M. C. Tesi, E. J. Janse van Rensburg, E. Orlandini, and S. G. Whittington, J. Stat. Phys. 82, 155 (1996).
25. M. Falcioni and M. W. Deem, J. Chem. Phys. 110, 1754 (1999).
26. Q. Yan and J. J. de Pablo, J. Chem. Phys. 111, 9509 (1999).
27. P. Labastie and R. L. Whetten, Phys. Rev. Lett. 65, 1567 (1990).
28. F. Calvo and P. Labastie, Chem. Phys. Lett. 247, 395 (1995).
29. F. Calvo, J. Chem. Phys. 108, 6861 (1998).
30. D. J. Wales, Mol. Phys. 78, 151 (1993).
31. J. Jellinek and D. H. Li, Phys. Rev. Lett. 62, 241 (1989).
32. D. H. Li and J. Jellinek, Z. Phys. D: At., Mol. Clusters 12, 177 (1989).
33. M. A. Miller and D. J. Wales, Mol. Phys. 89, 533 (1996).
34. G. Benettin, L. Galgani, and J.-M. Strelcyn, Phys. Rev. A 14, 2338 (1974).
35. R. J. Hinde, R. S. Berry, and D. J. Wales, J. Chem. Phys. 96, 1376 (1992).
36. R. J. Hinde and R. S. Berry, J. Chem. Phys. 99, 2942 (1993).
37. D. J. Wales and R. S. Berry, J. Phys. B 23, L351 (1991).
38. V. Mehra and R. Ramaswamy, Phys. Rev. E 56, 2508 (1997).
39. S. F. Chekmarev and S. V. Krivov, Phys. Rev. E 57, 2445 (1998).
40. K. D. Ball and R. S. Berry, J. Chem. Phys. 111, 2060 (1999).
41. Y. Sugita and Y. Okamoto, Chem. Phys. Lett. 314, 141 (1999).