Hydrogen bonds in aqueous electrolyte solutions: Statistics and dynamics based on both geometric and energetic criteria

Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

Volumn 66, Issue 4, 2002, Pages 7-

  Chowdhuri, Snehasis ^a   Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; GEOMETRY; HYDROGEN BONDS; MOLECULAR DYNAMICS; RELAXATION PROCESSES; SOLUTIONS; THERMAL EFFECTS;

AQUEOUS ELECTROLYTES; GEOMETRIC DEFINITION; INTERMOLECULAR STRETCHING; STRUCTURAL RELAXATION;

ELECTROLYTES;

ARTICLE;

EID: 41349113747     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevE.66.041203     Document Type: Article

References (65)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, New York, 1969).
2. F. Franks, Water—A Comprehensive Treatise (Plenum, New York, 1972).
3. I. Ohmine and H. Tanaka, Chem. Rev. 93, 2545 (1993);
4. I. Ohmine, J. Phys. Chem. 99, 6767 (1995).
5. Interactions of Water in Ionic and Nonionic Hydrates, edited by H. Kleeberg (Springer Verlag, Berlin, New York, 1987).
6. G. E. Walrafen, J. Phys. Chem. 94, 2237 (1990);
7. J. Phys. Chem.E. W. Castner, Y. J. Chang, and G. E. Walrafen, 102, 653 (1995).
8. W. Daninger and G. Zundel, J. Chem. Phys. 74, 2769 (1981).
9. O. Conode and J. Teixeira, Mol. Phys. 53, 951 (1984).
10. S. H. Chen and J. Teixeira, Adv. Chem. Phys. 64, 1 (1986).
11. J. L. Rousset, E. Duval, and A. Boukenter, J. Chem. Phys. 92, 2150 (1990).
12. Y. E. Gorbaty, G. V. Bondarenko, A. G. Kallinichev, and A. V. Okhulkov, Mol. Phys. 96, 1659 (1999).
13. G. M. Gale, G. Gallot, F. Hache, N. Lascoux, S. Bratos, and J.-Cl. Leicknam, Phys. Rev. Lett. 82, 1068 (1999).
14. S. Bratos, G. M. Gale, G. Gallot, F. Hache, N. Lascoux, and J.-Cl. Leicknam, Phys. Rev. E 61, 5211 (2000).
15. S. Woutersen and H. J. Bakker, Phys. Rev. Lett. 83, 2077 (1999).
16. M. Mezei and D. L. Beveridge, J. Chem. Phys. 74, 622 (1981).
17. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971);
18. J. Chem. Phys.F. H. Stillinger and A. Rahman, 60, 1545 (1974).
19. A. Geiger, F. H. Stillinger, and A. Rahman, J. Chem. Phys. 70, 4185 (1979).
20. D. C. Rapaport, Mol. Phys. 50, 1151 (1983);
21. D. Bertolini, M. Cassettari, M. Ferrario, P. Grigolini, G. Salvetti, and A. Tani, J. Chem. Phys. 91, 1179 (1989).
22. M. Matsumoto and I. Ohmine, J. Chem. Phys. 104, 2705 (1996).
23. I. Benjamin, J. Chem. Phys. 110, 8070 (1999).
24. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996);
25. A. LuzarD. ChandlerNature (London) 379, 53 (1996);
26. A. LuzarD. ChandlerJ. Chem. Phys. 98, 8160 (1993).
27. A. Luzar, J. Chem. Phys. 113, 10663 (2000).
28. M. Ferrario, M. Haughley, I. R. McDonald, and M. L. Klein, J. Chem. Phys. 93, 5156 (1990).
29. A. de Santis, A. Ercoli, and D. Rocca, J. Chem. Phys. 111, 4635 (1999).
30. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
31. F. Sciortino, P. H. Poole, H. E. Stanley, and S. Havin, Phys. Rev. Lett. 64, 1686 (1990).
32. F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
33. A. Chandra and S. Chowdhuri, J. Phys. Chem. B 106, 6779 (2002).
34. F. Sciortino and S. L. Fornili, J. Chem. Phys. 90, 2786 (1989).
35. A. C. Belch and S. A. Rice, J. Chem. Phys. 86, 5676 (1987).
36. R. D. Mountain, J. Chem. Phys. 103, 3084 (1995).
37. L. J. Root and B. J. Berne, J. Chem. Phys. 107, 4350 (1997).
38. R. Lamanna, M. Delmelle, and S. Cannistraro, Phys. Rev. E 49, 2841 (1994).
39. K. Mizoguchi, T. Ujike, and Y. Tominaga, J. Chem. Phys. 109, 1867 (1998);
40. J. Chem. Phys.T. Ujike, Y. Tominaga, and K. Mizoguchi, 110, 1558 (1999).
41. Y. Amo and Y. Tominaga, Physica A 275, 33 (2000).
42. M. F. Kropman and H. J. Bakker, Science 291, 2118 (2001).
43. A. Chandra, Phys. Rev. Lett. 85, 768 (2000).
44. H. Xu and B. J. Berne, J. Phys. Chem. B 105, 11 929 (2001).
45. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
46. L. X. Dang, Chem. Phys. Lett. 200, 21 (1992);
47. L. X. Dang and B. C. Garrett, J. Chem. Phys. 99, 2972 (1993).
48. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, J. Phys. Chem. B 102, 4193 (1998).
49. CRC Handbook of Chemistry and Physics, edited by R. C. Weast et al. (CRS Press, Boca Raton, FL, 1989).
50. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
51. Strictly speaking, the time constant of the relaxation of (Formula presented) (i.e., (Formula presented) should be called the mean hydrogen bond persistence time. It becomes the mean hydrogen bond lifetime in the Markovian limit. See Ref. 21 for a detailed discussion on this issue.
52. The oxygen-oxygen potential of mean force is calculated from the relation: (Formula presented) where (Formula presented) is the oxygen-oxygen radial distribution function.
53. A. Chandra (unpublished).
54. S. Chowdhuri and A. Chandra, J. Chem. Phys. 115, 3732 (2001).
55. T. Gaskell and P. E. Mason, J. Phys. C 14, 561 (1981).
56. U. Balucani, R. Vallauri, and C. S. Murthy, Phys. Lett. 84A, 133 (1981);
57. U. BalucaniR. VallauriC. S. MurthyJ. Chem. Phys. 77, 3233 (1982).
58. Y. Endo and H. Endo, J. Chem. Phys. 80, 2087 (1984).
59. A. Verdaguer and J. A. Padro, Phys. Rev. E 62, 532 (2000).
60. U. Balucani, R. Vallauri, C. S. Murthy, T. Gaskell, and M. S. Woolfson, J. Phys. C 16, 5605 (1983).
61. The integral of Eq. (4) was termed the mutual diffusion coefficient in Ref. 36. However, note that it is not the traditional definition of mutual diffusion coefficient.
62. G. Jacucci and I. R. McDonald, Physica A 80, 607 (1975).
63. D. L. Jolly and R. J. Bearman, Mol. Phys. 41, 137 (1980).
64. M. Schoen and C. Hoheisel, Mol. Phys. 52, 33 (1984).
65. S. M. Ali, A. Samanta, and S. K. Ghosh, J. Chem. Phys. 114, 10 419 (2001).