Relaxation of caloric curves on complex potential energy surfaces

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Calvo, F ^a   Wales, D J ^b  

^a UNIVERSITÉ LYON 1   (France)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; COOLING; HARMONIC ANALYSIS; HEATING; KINETICS; RELAXATION PROCESSES; SUPERCONDUCTING TRANSITION TEMPERATURE;

CALORIC CURVES; CATASTROPHE THEORY; MICROCANONICAL CHARACTERISTICS;

POTENTIAL ENERGY SURFACES;

EID: 42449098605     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2850322     Document Type: Article

References (69)

1. A. Ladd and L. Woodcock, Chem. Phys. Lett. 51, 155 (1977).
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, San Diego, 2003).
3. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1991).
4. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
5. R. H. Swendsen and J.-S. Wang, Phys. Rev. Lett. 57, 2607 (1986).
6. C. J. Geyer, in Computing Science and Statistics: Proceedings of the 23rd Symposium on the Interface, edited by, E. K. Keramidas, (Interface Foundation, Fairfax Station, VA, 1991), p. 156.
7. K. Hukushima and K. Nemoto, J. Phys. Soc. Jpn. 65, 1604 (1994).
8. D. J. Wales, Energy Landscapes (Cambridge University Press, Cambridge, 2003).
9. V. A. Sharapov and V. A. Mandelshtam, J. Phys. Chem. A 111, 10284 (2007).
10. T. V. Bogdan, D. J. Wales, and F. Calvo, J. Chem. Phys. 124, 044102 (2006).
11. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002).
12. F. Calvo and C. Guet, J. Chem. Phys. 113, 1315 (2000).
13. C. A. Angell, Science 267, 1924 (1995).
14. M. Sugisaki, K. Adachi, H. Suga, and S. Seki, Bull. Chem. Soc. Jpn. 41, 593 (1968).
15. C. T. Moynihan, A. J. Easteal, J. Wilder, and J. Tucker, J. Phys. Chem. 78, 2673 (1974).
16. N. O. Birge and S. R. Nagel, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.54.2674 54, 2674 (1985); N. O. Birge and S. R. Nagel, Rev. Sci. Instrum. 58, 1464 (1987).
17. T. Christensen, J. Phys. Colloq. 46, C6-635 (1985).
18. J. Jäckle, Z. Phys. B: Condens. Matter 0722-3277 10.1007/BF01313688 64, 41 (1986); J. Jäckle, Physica A 162, 377 (1990).
19. D. W. Oxtoby, J. Chem. Phys. 85, 1549 (1986).
20. M. Cieplak and G. Szamel, Phys. Rev. B 37, 1790 (1988).
21. R. Zwanzig, J. Chem. Phys. 88, 5831 (1988).
22. J. K. Nielsen and J. P. Dyre, Phys. Rev. B 54, 15754 (1996).
23. E. Freire, W. W. van Osdol, O. L. Mayorga, and J. M. Sanchez-Ruiz, Annu. Rev. Biophys. Biophys. Chem. 19, 159 (1990).
24. F. Calvo, T. V. Bogdan, V. K. de Souza, and D. J. Wales, J. Chem. Phys. 127, 044508 (2007).
25. G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965).
26. W. Götze and J. Sjögren, Rep. Prog. Phys. 55, 241 (1992).
27. D. Kivelson and G. Tarjus, J. Chem. Phys. 109, 5481 (1998).
28. M. Goldstein, J. Chem. Phys. 51, 3728 (1959).
29. F. H. Stillinger and T. A. Weber, Phys. Rev. A 28, 2408 (1983).
30. R. S. Berry and R. Breitengraser-Kunz, Phys. Rev. Lett. 74, 3951 (1995).
31. N. G. van Kampen, Stochastic Processes in Physics and Chemistry (North-Holland, Amsterdam, 1981).
32. R. E. Kunz, Dynamics of First-Order Phase Transitions (Deutsch, Thun, 1995).
33. T. Tao, A. Yoshimori, and T. Odagaki, Phys. Rev. E 1063-651X 10.1103/PhysRevE.64.046112 64, 046112 (2001); T. Tao, A. Yoshimori, and T. Odagaki, Phys. Rev. E 1063-651X 10.1103/PhysRevE.66.041103 66, 041103 (2002); T. Odagaki, T. Yoshidome, T. Tao, and A. Yoshimori, J. Chem. Phys. 117, 10151 (2002).
34. D. Chakrabarti and B. Bagchi, J. Chem. Phys. 120, 11678 (2004).
35. T. Tao, T. Odagaki, and A. Yoshimori, J. Chem. Phys. 122, 044505 (2005).
36. J. P. K. Doye, M. A. Miller, and D. J. Wales, J. Chem. Phys. 111, 8417 (1999).
37. O. K. Rice and H. C. Ramsperger, J. Am. Chem. Soc. 0002-7863 10.1021/ja01406a001 49, 1616 (1927); O. K. Rice and H. C. Ramsperger, J. Am. Chem. Soc. 50, 617 (1928).
38. L. S. Kassel, J. Phys. Chem. 32, 225 (1928).
39. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1700424 20, 359 (1952); G. M. Wieder and R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1733376 37, 1835 (1962); R. A. Marcus, J. Chem. Phys. 43, 2658 (1965).
40. K. D. Ball and R. S. Berry, J. Chem. Phys. 109, 8557 (1998).
41. R. G. Palmer, Adv. Phys. 31, 669 (1982).
42. J. Jäckle, Philos. Mag. B 44, 533 (1981).
43. J. Jäckle, Physica B & C 127, 79 (1984).
44. D. J. Wales and J. P. K. Doye, Phys. Rev. B 63, 214204 (2001).
45. P. K. Gupta and J. C. Mauro, J. Chem. Phys. 126, 224504 (2007).
46. J. P. K. Doye and F. Calvo, Phys. Rev. Lett. 86, 3570 (2001).
47. M. Bixon and J. Jortner, J. Chem. Phys. 91, 1631 (1989).
48. R. S. Berry, J. Jellinek, and G. Natanson, Chem. Phys. Lett. 107, 227 (1984).
49. F. Calvo, J. Chem. Phys. 0021-9606 10.1063/1.476100 108, 6861 (1998); J. P. K. Doye, M. A. Miller, and D. J. Wales, J. Chem. Phys. 110, 6896 (1999).
50. T. Poston and I. Stewart, Catastrophe Theory and Its Applications (Pitman, New York, 1978).
51. D. J. Wales, Science 293, 2067 (2001).
52. T. V. Bogdan and D. J. Wales, J. Chem. Phys. 120, 11090 (2004).
53. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 0021-9606 10.1063/1.468785 102, 9659 (1995); F. Calvo, J. P. K. Doye, and D. J. Wales, J. Chem. Phys. 115, 9627 (2001).
54. J. A. Northby, J. Chem. Phys. 87, 6166 (1987).
55. F. Calvo and J. P. K. Doye, Phys. Rev. E 1063-651X 10.1103/PhysRevE.63. 010902 63, 010902 (R) (2001); D. D. Frantz, J. Chem. Phys. 0021-9606 10.1063/1.1397329 115, 6136 (2001); V. A. Sharapov, D. Meluzzi and V. A. Mandelshtam, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.98.105701 98, 105701 (2007); V. A. Sharapov and V. A. Mandelshtam, J. Phys. Chem. A 111, 10284 (2007).
56. H. Jónsson, G. Mills, and W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998), p. 385; G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 0021-9606 10.1063/1.1329672 113, 9901 (2000); G. Henkelman and H. Jónsson, J. Chem. Phys. 0021-9606 10.1063/1.1323224 113, 9978 (2000); G. Henkelman and H. Jónsson, J. Chem. Phys. 0021-9606 10.1063/1.1415500 115, 9657 (2001); S. A. Trygubenko and D. J. Wales, J. Chem. Phys. 120, 2082 (2004).
57. D. J. Wales, OPTIM, a program for optimising geometries and calculating reaction pathways, University of Cambridge, UK, 2003.
58. G. A. Breaux, C. M. Neal, B. Cao, and M. F. Jarrold, Phys. Rev. Lett. 94, 173401 (2005).
59. F. Calvo, J. P. K. Doye, and D. J. Wales, J. Chem. Phys. 114, 7312 (2001).
60. J. Luo, U. Landman, and J. Jortner, in Physics and Chemistry of Small Clusters, NATO ASI Series, B, edited by, P. Jena, B. K. Rao, and, S. Khanna, (Plenum, New York, 1987), Vol. 158, p. 155.
61. K. D. Ball, R. S. Berry, R. E. Kunz, F. Y. Li, A. Proykova, and D. J. Wales, Science 271, 963 (1996).
62. F. Calvo and P. Labastie, J. Phys. Chem. B 102, 2051 (1998).
63. J. P. K. Doye and D. J. Wales, Phys. Rev. B 59, 2292 (1999).
64. L. Angelani, G. Parisi, G. Ruocco, and G. Viliani, Phys. Rev. Lett. 81, 4648 (1998).
65. T. F. Middleton and D. J. Wales, J. Chem. Phys. 120, 8134 (2004).
66. J. Chowdary and T. Keyes, J. Phys. Chem. B 108, 19786 (2004).
67. T. F. Middleton and D. J. Wales, Phys. Rev. B 64, 024205 (2001).
68. A. Heuer, B. Doliwa, and A. Saksaengwijit, Phys. Rev. E 1063-651X 10.1103/PhysRevE.72.021503 72, 021503 (2005); A. Saksaengwijit and A. Heuer, Phys. Rev. E 74, 051502 (2006).
69. J. C. Mauro, R. J. Loucks, and P. K. Gupta, J. Phys. Chem. A 111, 7957 (2007).