A unified methodological framework for the simulation of nonisothermal ensembles

Journal of Chemical Physics

Volumn 123, Issue 4, 2005, Pages

  Escobedo, Fernando A ^a  

^a School of Chemical and Molecular Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LENNARD-JONES SYSTEM; MICROCANONICAL DENSITY; NONISOTHERMAL ENSEMBLES; PURE COMPONENT SYSTEMS;

BINARY MIXTURES; COMPUTER SIMULATION; ENTROPY; MONTE CARLO METHODS; SYNTHESIS (CHEMICAL); TEMPERATURE MEASUREMENT; THERMODYNAMICS;

STATISTICAL MECHANICS;

EID: 23844555200     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1938190     Document Type: Article

References (75)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, San Diego, 2002).
3. D. A. Kofke and E. D. Glandt, Mol. Phys. 64, 1105 (1988).
4. D. A. Kofke, Adv. Chem. Phys. 105, 405 (1999).
5. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
6. A. Z. Panagiotopoulos, N. Quirke, M. Stapleton, and D. J. Tildesley, Mol. Phys. 63, 527 (1988).
7. E. S. Severin, B. C. Freasier, N. D. Hamer, D. L. Jolly, and S. Nordholm, Chem. Phys. Lett. 57, 117 (1978).
8. M. Creutz, Phys. Rev. Lett. 50, 1411 (1983).
9. J. R. Ray, Phys. Rev. A 44, 4061 (1991).
10. R. Lustig, J. Chem. Phys. 109, 8816 (1998).
11. H. W. Graben and J. R. Ray, Phys. Rev. A 43, 4100 (1991).
12. H. W. Graben and J. R. Ray, Mol. Phys. 80, 1183 (1993).
13. W. B. Brown, Mol. Phys. 0026-8976 1, 68 (1958); H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
14. W. B. Brown, Mol. Phys. 0026-8976 1, 68 (1958); H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
15. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
16. J. R. Ray and H. W. Graben, J. Chem. Phys. 75, 4077 (1981).
17. J. R. Ray and H. W. Graben, J. Chem. Phys. 93, 4296 (1990).
18. J. R. Ray and R. J. Wolf, J. Chem. Phys. 98, 2263 (1993).
19. Z. Zhou, J. Chem. Phys. 114, 8769 (2001).
20. T. Kristof and J. Liszi, Chem. Phys. Lett. 261, 620 (1996).
21. T. Kristof and J. Liszi, Mol. Phys. 94, 519 (1998).
22. L. Merenyi and T. Kristof, Mol. Phys. 30, 549 (2004).
23. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
24. F. Wang and D. P. Landau, Phys. Rev. E 64, 056101 (2001).
25. Q. Yan, R. Faller, and J. J. de Pablo, J. Chem. Phys. 116, 8745 (2002).
26. Q. Yan and J. J. de Pablo, Phys. Rev. Lett. 90, 035701 (2003).
27. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, Phys. Rev. E 66, 056703 (2002).
28. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, J. Chem. Phys. 119, 9406 (2003).
29. M. C. Tesi, E. J. J. van Rensburg, E. Orlandini, and S. G. Whittington, J. Stat. Phys. 82, 155 (1996).
30. U. H. E. Hansmann, Chem. Phys. Lett. 281, 140 (1997).
31. Q. Yan and J. J. de Pablo, J. Chem. Phys. 111, 9509 (1999).
32. A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. 96, 1776 (1992).
33. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 105, 4391 (1996).
34. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977).
35. B. A. Berg and T. Nehaus, Phys. Rev. Lett. 68, 9 (1992).
36. G. Bhanot, S. Black, P. Carter, and R. Salvador, Phys. Lett. B 183, 331 (1987).
37. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988).
38. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
39. D. A. Kofke, J. Chem. Phys. 98, 4149 (1993).
40. R. A. Sack, Mol. Phys. 2, 8 (1959).
41. A. Munster, Z. Phys. 136, 184 (1953).
42. W. R. Smith and M. Lisal, Phys. Rev. E 66, 011104 (2002).
43. M. Lisal, W. R. Smith, and K. Aim, Mol. Phys. 101, 2875 (2003).
44. F. Escobedo, J. Chem. Phys. 15, 5642 (2001).
45. F. Escobedo, J. Chem. Phys. 15, 5653 (2001).
46. F. Escobedo, J. Chem. Phys. 113, 8444 (2000).
47. F. Escobedo, J. Chem. Phys. 118, 10262 (2003).
48. F. Calvo and P. Labastie, Chem. Phys. Lett. 247, 395 (1995).
49. F. Calvo and P. Labastie, Eur. Phys. J. D 3, 229 (1998).
50. F. Calvo, J. P. Neirotti, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 112, 10350 (2000).
51. E. Curotto, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 109, 1643 (1998).
52. F. Calvo, Mol. Phys. 100, 3421 (2002).
53. E. M. Pearson, T. Halicioglu, and W. A. Tiller, Phys. Rev. A 32, 3030 (1985).
54. F. Escobedo, J. Chem. Phys. 108, 8761 (1998).
55. F. Escobedo, J. Chem. Phys. 110, 11999 (1999).
56. B. Widom, J. Chem. Phys. 86, 869 (1982).
57. R. Eppenga and D. Frenkel, Mol. Phys. 61, 813 (1987).
58. C. H. Bennett, J. Comput. Phys. 22, 245 (1976).
59. M. Fenwick and F. Escobedo, Biopolymers 68, 160 (2003).
60. M. Fenwick and F. Escobedo, J. Chem. Phys. 110, 11998 (2003).
61. Y. Sugita and Y. Okamoto, Chem. Phys. Lett. 314, 141 (1999).
62. M. Fitzgerald, R. R. Picard, and R. N. Silver, J. Stat. Phys. 98, 321 (2000).
63. J. R. Errington, J. Chem. Phys. 118, 9915 (2003).
64. M. Fenwick and F. Escobedo, J. Chem. Phys. 120, 3066 (2004).
65. L. I. Kioupis, G. Arya, and E. J. Maginn, Fluid Phase Equilib. 200, 93 (2002).
66. A. Lofti, J. Vrabec, and J. Fischer, Mol. Phys. 76, 1319 (1992).
67. F. Escobedo and Z. Chen, Mol. Simul. 26, 395 (2001).
68. J. R. Errington, J. Chem. Phys. 120, 3130 (2004).
69. R. Agrawal and D. A. Kofke, Mol. Phys. 85, 43 (1995).
70. M. R. Hitchcock and C. K. Hall, J. Chem. Phys. 110, 11433 (1999).
71. D. A. Kofke, J. Chem. Phys. 117, 6911 (2002).
72. M. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, J. Phys. Chem. B 108, 19748 (2004).
73. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 813 (1984).
74. R. C. Reid, J. M. Prausnitz, and B. E. Poling, The Properties of Gases and Liquids, 4th ed. (McGraw-Hill, New York, 1987).
75. N. B Vargaftik, Tables on the Thermophysical Properties of Liquid and Gases (Wiley, New York, 1975).