Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions

Physical Review Letters

Volumn 85, Issue 4, 2000, Pages 768-771

  Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; ELECTROLYTES; EQUATIONS OF MOTION; HYDROGEN BONDS; IONS; MOLECULES; POTASSIUM COMPOUNDS; SODIUM CHLORIDE; SOLUTIONS; WATER;

AQUEOUS ELECTROLYTE SOLUTION; ION ATMOSPHERE; LENNARD-JONES PARTICLES; POTASSIUM CHLORIDE; SIMPLE POINT CHARGE;

MOLECULAR DYNAMICS;

EID: 4243838224     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.768     Document Type: Article

References (38)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, New York, 1969); F. Franks, Water-A Comprehensive Treatise (Plenum, New York, 1972).
2. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, New York, 1969); F. Franks, Water-A Comprehensive Treatise (Plenum, New York, 1972).
3. G. E. Walrafen, J. Phys. Chem. 94, 2237 (1990); E. W. Castner, Y. J. Chang, YC. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995).
4. G. E. Walrafen, J. Phys. Chem. 94, 2237 (1990); E. W. Castner, Y. J. Chang, YC. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995).
5. W. Daninger and G. Zundel, J. Chem. Phys. 74, 2769 (1981); O. Conde and J. Teixeira, Mol. Phys. 53, 951 (1984); S. H. Chen and J. Teixeira, Adv. Chem. Phys. 64, 1 (1986).
6. W. Daninger and G. Zundel, J. Chem. Phys. 74, 2769 (1981); O. Conde and J. Teixeira, Mol. Phys. 53, 951 (1984); S. H. Chen and J. Teixeira, Adv. Chem. Phys. 64, 1 (1986).
7. W. Daninger and G. Zundel, J. Chem. Phys. 74, 2769 (1981); O. Conde and J. Teixeira, Mol. Phys. 53, 951 (1984); S. H. Chen and J. Teixeira, Adv. Chem. Phys. 64, 1 (1986).
8. J. L. Rousset, E. Duval, and A. Boukenter, J. Chem. Phys. 92, 2150 (1990); Y. E. Gorbaty, G. V. Bondarenko, A. G. Kalinichev, and A. V. Okhulkov, Mol. Phys. 96, 1659 (1999).
9. J. L. Rousset, E. Duval, and A. Boukenter, J. Chem. Phys. 92, 2150 (1990); Y. E. Gorbaty, G. V. Bondarenko, A. G. Kalinichev, and A. V. Okhulkov, Mol. Phys. 96, 1659 (1999).
10. K. Mizoguchi, T. Ujike, and Y. Tominaga, J. Chem. Phys. 109, 1867 (1998); T. Ujike, Y. Tominaga, and K. Mizoguchi, J. Chem. Phys. 110, 1558 (1999); Y. Amo and Y. Tominaga, Physica (Amsterdam) 275A, 33 (2000).
11. K. Mizoguchi, T. Ujike, and Y. Tominaga, J. Chem. Phys. 109, 1867 (1998); T. Ujike, Y. Tominaga, and K. Mizoguchi, J. Chem. Phys. 110, 1558 (1999); Y. Amo and Y. Tominaga, Physica (Amsterdam) 275A, 33 (2000).
12. K. Mizoguchi, T. Ujike, and Y. Tominaga, J. Chem. Phys. 109, 1867 (1998); T. Ujike, Y. Tominaga, and K. Mizoguchi, J. Chem. Phys. 110, 1558 (1999); Y. Amo and Y. Tominaga, Physica (Amsterdam) 275A, 33 (2000).
13. F. Sciortino and S. L. Fornili, J. Chem. Phys. 90, 2786 (1989); F. Sciortino, P. H. Poole, H. E. Stanley, and S. Havlin, Phys. Rev. Lett. 64, 1686 (1990); F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
14. F. Sciortino and S. L. Fornili, J. Chem. Phys. 90, 2786 (1989); F. Sciortino, P. H. Poole, H. E. Stanley, and S. Havlin, Phys. Rev. Lett. 64, 1686 (1990); F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
15. F. Sciortino and S. L. Fornili, J. Chem. Phys. 90, 2786 (1989); F. Sciortino, P. H. Poole, H. E. Stanley, and S. Havlin, Phys. Rev. Lett. 64, 1686 (1990); F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
16. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996); Nature (London) 379, 53 (1996); J. Chem. Phys. 98, 8160 (1993); F. S. Csajka and D. Chandler, J. Chem. Phys. 109, 1125 (1998).
17. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996); Nature (London) 379, 53 (1996); J. Chem. Phys. 98, 8160 (1993); F. S. Csajka and D. Chandler, J. Chem. Phys. 109, 1125 (1998).
18. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996); Nature (London) 379, 53 (1996); J. Chem. Phys. 98, 8160 (1993); F. S. Csajka and D. Chandler, J. Chem. Phys. 109, 1125 (1998).
19. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996); Nature (London) 379, 53 (1996); J. Chem. Phys. 98, 8160 (1993); F. S. Csajka and D. Chandler, J. Chem. Phys. 109, 1125 (1998).
20. M. Ferrario, M. Haughley, I. R. McDonald, and M. L. Klein, J. Chem. Phys. 93, 5156 (1990); M. Matsumoto and I. Ohmine, J. Chem. Phys. 104, 2705 (1996); A. De Santis, A. Ercoli, and D. Rocca, J. Chem. Phys. 111, 4635 (1999).
21. M. Ferrario, M. Haughley, I. R. McDonald, and M. L. Klein, J. Chem. Phys. 93, 5156 (1990); M. Matsumoto and I. Ohmine, J. Chem. Phys. 104, 2705 (1996); A. De Santis, A. Ercoli, and D. Rocca, J. Chem. Phys. 111, 4635 (1999).
22. M. Ferrario, M. Haughley, I. R. McDonald, and M. L. Klein, J. Chem. Phys. 93, 5156 (1990); M. Matsumoto and I. Ohmine, J. Chem. Phys. 104, 2705 (1996); A. De Santis, A. Ercoli, and D. Rocca, J. Chem. Phys. 111, 4635 (1999).
23. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
24. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987); L. X. Dang, Chem. Phys. Lett. 200, 21 (1992); L. X. Dang and B. C. Garrett, J. Chem. Phys. 99, 2972 (1993).
25. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987); L. X. Dang, Chem. Phys. Lett. 200, 21 (1992); L. X. Dang and B. C. Garrett, J. Chem. Phys. 99, 2972 (1993).
26. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987); L. X. Dang, Chem. Phys. Lett. 200, 21 (1992); L. X. Dang and B. C. Garrett, J. Chem. Phys. 99, 2972 (1993).
27. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, J. Phys. Chem. B 102, 4193 (1998).
28. CRC Handbook of Chemistry and Physics, edited by R. C. Weast et al. (CRC Press, Boca Raton, Florida, 1989).
29. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford, New York, 1987).
30. -15 s (1 fs). MD runs of 400 ps are used to equilibrate each system, and then various correlation functions describing the hydrogen bond dynamics were averaged over 100-125 ps.
31. HB(t) from simulations until 2.4 ps and by calculating the integral for the (ail from the fitted single exponential functions.
32. OO(r) is the oxygen-oxygen radial distribution function.
33. HB(t) found in the present study (0.54 ps). However, with increasing ion concentration, the experimentally observed lifetime showed an increasing trend contrary to the slight decrease of H-bond lifetime found in the present study. It is likely that the lifetime observed by Tominaga and co-workers at finite ion concentrations also includes contributions from water-anion hydrogen bonds and, as a result, a lengthening of the average lifetime was observed.
34. HB(t) appear to be better functions for studying hydrogen-bond dynamics.
35. HB(t) are highly nonexponential even at long times.
36. BT/M where M is the reduced mass of the pair of water molecules.
37. The single particle velocity and orientational correlation functions are averaged over 1 ns and the correlation function of the relative velocity of two initially hydrogenbonded water molecules is averaged over 200 ps.
38. 12 = 2D in the limit of no cross correlation of molecular velocities. However, the results of Table II show the presence of a substantial cross correlation between two initially hydrogen-bonded molecules. The magnitude of this cross correlation decreases with increasing ion concentration because of weakening of the effective strength of hydrogen bonds in presence of ion atmosphere.