Quantum effects on the free energy of ionic aqueous clusters evaluated by nonequilibrium computational methods

Journal of Physical Chemistry B

Volumn 114, Issue 16, 2010, Pages 5404-5411

  Hernández De La Peña, Lisandro ^a,b   Peslherbe, Gilles H ^a  

^a Gina Cody School of Engineering and Computer Science   (Canada)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; IONIZATION OF LIQUIDS; SEMICONDUCTOR QUANTUM WIRES;

AQUEOUS ENVIRONMENT; FLUCTUATION RELATIONS; ION-WATER CLUSTERS; IONIC TRANSPORTS; NON EQUILIBRIUM; NON-EQUILIBRIUM SIMULATIONS; PATH-INTEGRAL; POTENTIAL OF MEAN FORCE; PROTONIC; QUANTUM EFFECTS; REACTION COORDINATES; RIGID BODY; WORK DISTRIBUTION;

QUANTUM THEORY;

EID: 77951608385     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp908742n     Document Type: Article

References (45)

1. Topol, I. A.; Tawa, G. J.; Burt, S. K.; Rashin, A. A. J. Chem. Phys. 1999, 111, 10998
2. Peslherbe, G. H.; Ladanyi, B. M.; Hynes, J. T. Chem. Phys. 2000, 258, 201
3. Koch, D.; Peslherbe, G. H. Chem. Phys. Lett. 2002, 359, 381
4. Merchant, S.; Asthagiri, D. J. Chem. Phys. 2009, 130, 195102
5. Jarzynski, C. Phys. Rev. Lett. 1997, 78, 2690
6. Jarzynski, C. Phys. Rev. E. 1997, 56, 5018
7. Crooks, G. E. J. Stat. Phys. 1998, 90, 1481
8. Crooks, G. E. Phys. Rev. E. 1999, 60, 2721
9. Hummer, G.; Szabo, A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 3658
10. Jarzynski, C. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 3636
11. Paramore, S.; Ayton, G. S.; Voth, G. A. J. Chem. Phys. 2007, 126 051102
12. Mukamel, S. Phys. Rev. Lett. 2003, 90, 170604
13. Esposito, M.; Mukamel, S. Phys. Rev. E. 2006, 73 046129
14. Roeck, W. D.; Maes, C. Phys. Rev. E. 2004, 69 026115
15. Talkner, P.; Hänggi, P. J. Phys. A, Math. Gen. 2007, 40.
16. Talkner, P.; Lutz, E.; Hänggi, P. Phys. Rev. E. 2007, 75 050102(R)
17. Talkner, P.; Hänggi, P.; Morillo, M. A microcanonical quantum fluctuation theorem (2007), arXiv:0707.2307v1 [cond-mat.stat-mech].
18. Deffner, S.; Lutz, E. Phys. Rev. E. 2008, 77 021128
19. van Zon, R.; Hernández, L.; Peslherbe, G. H.; Schofield, J. Phys. Rev. E. 2008, 78 041103
20. van Zon, R.; Hernández, L.; Peslherbe, G. H.; Schofield, J. Phys. Rev. E. 2008, 78 041104
21. Lechner, W.; Oberhofer, H.; Dellago, C.; Geissler, P. J. Chem. Phys. 2006, 124 044113
22. Reinhardt, W. P.; Miller, M. A.; Amon, L. M. Acc. Chem. Res. 2001, 35, 607
23. van Zon, R.; Schofield, J. Phys. Rev. E. 2007, 75 056701
24. Kuharsky, R. A.; Rossky, P. J. J. Chem. Phys. 1985, 82, 5164
25. del Buono, G. S.; Rossky, P. J.; Schinitker, J. J. Chem. Phys. 1991, 95, 3728
26. Gai, H.; Schenter, G. K.; Dang, L. X.; Garrett, B. C. J. Chem. Phys. 1996, 105, 8835
27. Jang, S.; Voth, G. A. J. Chem. Phys. 1999, 111, 2357
28. Jang, S.; Voth, G. A. J. Chem. Phys. 1999, 111, 2371
29. Hernández de la Peña, L.; Kusalik, P. G. J. Chem. Phys. 2004, 121, 5992
30. Hernández de la Peña, L.; Kusalik, P. G. J. Am. Chem. Soc. 2005, 127, 5246
31. Hernández de la Peña, L.; Kusalik, P. G. J. Chem. Phys. 2006, 125 074105
32. Craig, I. R.; Manolopoulos, D. E. J. Chem. Phys. 2004, 121, 3368
33. Miller, T. F., III.; Manolopoulos, D. E. J. Chem. Phys. 2005, 123, 154504
34. Paesani, F.; Voth, G. A. J. Phys. Chem. B 2009, 113, 5702
35. Parinello, M.; Rahman, A. J. Chem. Phys. 1983, 80, 860
36. Nosé, S. J. Chem. Phys. 1984, 81, 511
37. Hoover, W. G. Phys. Rev. A 1985, 31, 1695
38. Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635
39. Hernández, L.; Kusalik, P. G. Mol. Phys. 2004, 102, 927
40. Koch, D.; Hern, L.; ández de la Peña, L.; Peslherbe, G. H. Manuscript to be published.
41. Hernández de la Peña, L.; Koch, D.; Peslherbe, G. H. Manuscript to be published.
42. Berg, B. A.; Harris, R. C. Comput. Phys. Commun. 2008, 179, 443
43. Minh, D. L. Phys. Rev. E. 2006, 74 061120
44. Minh, D. L.; Adib, A. B. Phys. Rev. Lett. 2008, 100, 180602
45. Chelli, R.; Procacci, P. Phys. Chem. Chem. Phys. 2009, 11, 1152