A Kirkwood-Buff derived force field for sodium chloride in water

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11342-11349

  Weerasinghe, Samanth ^a,b   Smith, Paul E ^a  

^a KANSAS STATE UNIVERSITY   (United States)

^b UNIVERSITY OF RUHUNA   (Sri Lanka)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSIBILITY OF LIQUIDS; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); DIFFUSION; EQUATIONS OF MOTION; MIXTURES; MOLECULAR DYNAMICS; PERMITTIVITY; TEMPERATURE; THERMODYNAMIC PROPERTIES; WATER;

CHLORIDE-TO-CHLORIDE ION PAIRING; HEAT OF MIXING; ION DIFFUSION CONSTANTS; ISOTHERMAL COMPRESSIBILITY; KIRKWOOD-BUFF INTEGRALS; MOLAR ACTIVITY COEFFICIENT; RADIAL DISTRIBUTION FUNCTION;

SODIUM CHLORIDE;

EID: 0346780365     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622372     Document Type: Article

References (39)

1. Z. Peng, C. S. Ewig, M. Hwang, M. Waldman, and A. T. Hagler, J. Phys. Chem. A 101, 7243 (1997).
2. S. Weerasinghe and P. E. Smith, J. Phys. Chem. B 107, 3891 (2003).
3. S. Weerasinghe and P. E. Smith, J. Chem. Phys. 118, 10663 (2003).
4. R. Chitra and P. E. Smith, J. Chem. Phys. 115, 5521 (2001).
5. S. Weerasinghe and P. E. Smith, J. Chem. Phys. 118, 5901 (2003).
6. A. Ben-Naim, Statistical Thermodynamics for Chemists and Biochemists (Plenum, New York, 1992).
7. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 19, 774 (1951).
8. R. Chitra and P. E. Smith, J. Chem. Phys. 114, 426 (2001).
9. R. Chitra and P. E. Smith J. Phys. Chem. B 106, 1491 (2002).
10. S. Weerasinghe and B. M. Pettitt, Mol. Phys. 82, 897 (1994).
11. Advances in Thermodynamics. Fluctuation Theory of Mixtures, edited by E. Matteoli and G. A. Mansoori (Taylor & Francis, New York, 1990), Vol. 2.
12. R. Chitra and P. E. Smith, J. Phys. Chem. B 105, 11513 (2001).
13. P. G. Kusalik and G. N. Patey, J. Chem. Phys. 86, 5110 (1987).
14. H. L. Friedman and P. S. Ramanathan, J. Phys. Chem. 74, 3756 (1970).
15. R. Behera, J. Chem. Phys. 108, 3373 (1998).
16. R. A. Robinson and R. H. Stokes, Electrolyte Solutions (Butterworths, London, 1959).
17. O. Miyawaki, A. Saito, T. Matsuo, and K. Nakamura, Biosci., Biotechnol., Biochem. 61, 466 (1997).
18. P. S. Z. Rogers and K. S. Pitzer, J. Phys. Chem. Ref. Data 11, 15 (1982).
19. E. Matteoli and L. Lepori, J. Chem. Phys. 60, 2856 (1984).
20. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
21. J.-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
22. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980).
23. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
24. R. Chitra and P. E. Smith, J. Phys. Chem. B 104, 5854 (2000).
25. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Univesity Press, Oxford, 1987).
26. M. Fioroni, K. Burger, A. E. Mark, and D. Roccatano, J. Phys. Chem. B 104, 12347 (2000).
27. W. F. van Gunsteren, S. R. Billeter, A. A. Eising, P. H. Hünenberger, P. Krüger, A. E. Mark, W. R. P. Scott, and I. G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide (vdf Hochschulverlang, ETH Zürich, Switzerland, 1996).
28. Y. Marcus, Chem. Rev. (Washington, D.C.) 88, 1475 (1988).
29. W. J. Moore, Physical Chemistry, 4th ed. (Prentice-Hall, New Jersey, 1972).
30. R. S. Berry, S. A. Rice, and J. Ross, Physical Chemistry (Wiley, New York, 1980).
31. H. J. V. Tyrrell and K. R. Harris, Diffusion in Liquids (Butterworths, London, 1984).
32. R. Buchner, G. T. Hefter, and P. M. May, J. Phys. Chem. A 103, 1 (1999).
33. G. Beggerow, in Landolt-Boernstein, edited by K. Schaefer (Springer-Verlag, Berlin, 1976), Vol. 2, p. 89.
34. W. R. P. Scott, P. H. Hunenberger, I. G. Tironi et al., J. Phys. Chem. A 103, 3596 (1999).
35. W. D. Cornell, P. Cieplak, C. I. Bayly et al., J. Am. Chem. Soc. 117, 5179 (1995).
36. A. D. MacKerell, Jr., D. Bashford, M. Bellott et al., J. Phys. Chem. B 102, 3586 (1998).
37. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
38. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981). pp. 331-342.
39. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).