Microcanonical Monte Carlo simulation of thermodynamic properties

Journal of Chemical Physics

Volumn 109, Issue 20, 1998, Pages 8816-8828

  Lustig, Rolf ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DECOMPOSITION; ENTROPY; INTEGRAL EQUATIONS; LAPLACE TRANSFORMS; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; POTENTIAL ENERGY; STATISTICAL MECHANICS;

CANONICAL ENSEMBLE; LENNARD-JONES SYSTEM; MICROCANONICAL ENSEMBLE;

THERMODYNAMIC PROPERTIES;

EID: 0032558916     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477552     Document Type: Article

References (35)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
2. W. G. Hoover, Computational Statistical Mechanics, Studies in Modern Thermodynamics 11 (Elsevier, Amsterdam, 1991).
3. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 1996).
4. H. W. Graben and J. R. Ray, Mol. Phys. 80, 1183 (1993).
5. R. Becker, Theorie der Wärme, 3rd ed. (Springer, Berlin, 1985).
6. T. Çaǧin and J. R. Ray, Phys. Rev. A 37, 247 (1988).
7. M. Litniewski, J. Phys. Chem. 94, 6472 (1990).
8. R. Lustig, J. Chem. Phys. 100, 3048 (1994).
9. R. Lustig, J. Chem. Phys. 100, 3060 (1994).
10. R. Lustig, J. Chem. Phys. 100, 3068 (1994).
11. M. Creutz, Phys. Rev. Lett. 50, 1411 (1983).
12. E. S. Severin, B. C. Freasier, N. D. Hamer, D. L. Jolly, and S. Nordholm, Chem. Phys. Lett. 57, 117 (1978).
13. E. M. Pearson, T. Halicioglu, and W. A. Tiller, Phys. Rev. A 32, 3030 (1985).
14. J. R. Ray, Phys. Rev. A 44, 4061 (1991).
15. M. A. Miller and D. J. Wales, J. Chem. Phys. 107, 8568 (1997).
16. F. M. S. S. Fernandes and J. P. P. Ramalho, Comput. Phys. Commun. 90, 73 (1995).
17. D. H. E. Gross, Phys. Rep. 279, 119 (1997).
18. E. A. Moelwyn-Hughes, Physical Chemistry, 2nd ed. (Pergamon, Oxford, 1961).
19. Note that there is a misprint in Eq. (19) of Ref. 9. The phase exponent should read k-l and not l. The formulas given here have been slightly rearranged.
20. J. R. Ray and H. W. Graben, Phys. Rev. A 44, 6905 (1991).
21. (a) B. Widom, J. Chem. Phys. 39, 2808 (1963);
22. (b) J. Phys. Chem. 86, 869 (1982).
23. D. Frenkel, in Proceedings of the 97th International "Enrico Fermi" School of Physics, Varenna, 1985, edited by G. Ciccotti and W. G. Hoover (North-Holland, Amsterdam, 1985).
24. J. L. Lebowitz and J. K. Percus, Phys. Rev. 124, 1673 (1961).
25. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, 1992).
26. H. Flyvberg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
27. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993).
28. J. Kolafa and I. Nezbeda, Fluid Phase Equilibria 100, 1 (1994).
29. 19 is 2 and not 1 [M. Mecke (private communication, 1997)].
30. J. Fischer, R. Lustig, H. Breitenfelder-Manske, and W. Lemming, Mol. Phys. 52, 485 (1984).
31. R. Lustig (unpublished).
32. R. Lustig, Ber. Bunsenges. Phys. Chem. 98, 706 (1994).
33. R. Lustig, Ber. Bunsenges. Phys. Chem. 99, 1462 (1995).
34. G. Ciccotti, M. Ferrario, and J.-P. Ryckaert, Mol. Phys. 47, 1253 (1982).
35. J. Mathews, Am. J. Phys. 44, 1210 (1976).