Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior

Journal of Chemical Physics

Volumn 120, Issue 9, 2004, Pages 4457-4466

  Rajamani, Sowmianarayanan ^a   Ghosh, Tuhin ^a   Garde, Shekhar ^a  

^a Rensselaer Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; FREE ENERGY; HYDRATION; HYDROPHOBICITY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NEGATIVE IONS; POSITIVE IONS; THERMODYNAMICS;

CHARGE DENSITY; CHARGE DISTRIBUTION; ELECTROSTATIC POTENTIAL;

MOLECULAR DYNAMICS;

EID: 1842422919     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1644536     Document Type: Article

References (70)

1. P. H. Yancey, M. E. Clark, S. C. Hand, R. D. Bowlus, and G. N. Somero, Science 217, 1214 (1982).
2. K. D. Collins and M. W. Washabaugh, Q. Rev. Biophys. 4, 323 (1985).
3. V. A. Parsegian, Nature (London) 378, 335 (1995).
4. R. L. Baldwin, Biophys. J. 71, 2056 (1996).
5. K. D. Collins, Biophys. J. 72, 65 (1997).
6. M. G. Cacace, E. M. Landau, and J. J. Ramsden, Q. Rev. Biophys. 30, 241 (1997).
7. A. Kalra, N. Tugcu, S. M. Cramer, and S. Garde, J. Phys. Chem. 105, 6380 (2001).
8. W. M. Latimer, K. S. Pitzer, and C. M. Slansky, J. Chem. Phys. 7, 108 (1939).
9. H. L. Friedman and C. V. Krishnan, Water-A Comperehensive Treatise, Vol. 3 (Plenum, New York, 1973).
10. Y. Marcus, Ion Salvation (Wiley, New York, 1985).
11. G. Hummer, L. R. Pratt, and A. E. García, J. Phys. Chem. 100, 1206 (1996).
12. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980).
13. B. Jayaram, R. Fine, K. Sharp, and B. Honig, J. Phys. Chem. 93, 4320 (1989).
14. F. Figueirido, G. S. del Buono, and R. M. Levy, J. Chem. Phys. 103, 6133 (1995).
15. G. Hummer, L. R. Pratt, and A. E. García, J. Phys. Chem. 102, 7885 (1998).
16. G. Hummer, L. R. Pratt, and A. E. García, J. Chem. Phys. 107, 9275 (1997).
17. S. Garde, G. Hummer, and M. E. Paulaitis, J. Chem. Phys. 108, 1552 (1998).
18. G. Markovich, S. Pollack, R. Giniger, and O. Cheshnovsky, J. Chem. Phys. 101, 9344 (1994).
19. J. V. Coe, Int. Rev. Phys. Chem. 20, 33 (2001).
20. D. Asthagiri, L. R. Pratt, and H. S. Ashbaugh, J. Chem. Phys. 119, 2702 (2003).
21. H. S. Ashbaugh, J. Phys. Chem. 104, 7235 (2000).
22. G. Hummer, L. R. Pratt, A. E. García, S. Garde, B. J. Berne, and S. W. Rick, J. Phys. Chem. B 102, 3841 (1998).
23. H. S. Ashbaugh, S. Sakane, and R. H. Wood, J. Phys. Chem. B 102, 3844 (1998).
24. G. Hummer and S. Garde, Phys. Rev. Lett. 80, 4193 (1998).
25. F. H. Stillinger, J. Solution Chem. 2, 141 (1973).
26. K. A. Lum, D. Chandler, and J. D. Weeks, J. Phys. Chem. B 103, 4570 (1999).
27. H. J. C. Berendsen and D. van der Spoel, Comput. Phys. Commun. 91, 43 (1995).
28. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. [Electronic Publication] 7, 306 (2001).
29. H. J. C. Berendsen, W. F. van Gunsteren, J. P. M. Postma, and J. Hermans, in Intermolecular forces: Proceedings of the 14th Jerusalem Symposium on quantum chemistry and biochemistry, edited by B. Pullman, 1981.
30. S. Yoo, Y. A. Lei, and X. C. Zeng, J. Chem. Phys. 119, 6083 (2003).
31. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
32. S. J. Stuart and B. J. Berne, J. Phys. Chem. A 103, 10300 (1999).
33. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 106, 6361 (2002).
34. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
35. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
36. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
37. S. Nose, Mol. Phys. 52, 255 (1984).
38. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
39. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
40. S. Nose and M. L. Klein, Mol. Phys. 50, 1055 (1983).
41. S. Miyamoto and P. A. Kollman, J. Comput. Chem. 13, 952 (1992).
42. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954).
43. G. Hummer and A. Szabo, J. Chem. Phys. 105, 2004 (1996).
44. B. Guillot and Y. Guissani, J. Phys. Chem. 99, 8075 (1993).
45. S. Garde, G. Hummer, A. E. García, L. R. Pratt, and M. E. Paulaitis, Phys. Rev. E 53, R4310 (1996).
46. S. Garde, A. E. García, L. R. Pratt, and G. Hummer, Biophys. Chem. 78, 21 (1999).
47. L. R. Pratt and A. Pohorille, Chem. Rev. (Washington, D.C.) 102, 2671 (2002).
48. G. Hummer, L. R. Pratt, and A. E. García, J. Phys. Chem. 99, 14188 (1995).
49. C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984).
50. L. R. Pratt, J. Phys. Chem. 96, 25 (1992).
51. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 102, 4574 (1995).
52. V. P. Sokhan and D. J. Tildesley, Mol. Phys. 92, 625 (1997).
53. H. S. Ashbaugh, Mol. Phys. 97, 433 (1999).
54. H. Patel, E. B. Nauman, and S. Garde, J. Chem. Phys. 119, 9199 (2003).
55. M. Paluch, Adv. Colloid Interface Sci. 84, 27 (2000).
56. Y. Marcus, J. Chem. Soc., Faraday Trans. 87, 2995 (1991).
57. L. R. Pratt and G. Hummer, Computational Chemistry, Biophysics, and Aqueous Solutions: Simulation and Theory of Electrostatic Interactions in Solution (AIP Conference Proceedings 492, Santa Fe, New Mexico, 1999).
58. L. R. Pratt, Annu. Rev. Phys. Chem. 53, 409 (2002).
59. H. S. Ashbaugh and M. E. Paulaitis, J. Am. Chem. Soc. 123, 10721 (2001).
60. R. M. J. Noyes, Z. Phys. 84, 513 (1962).
61. R. H. Stokes, J. Am. Chem. Soc. 86, 979 (1964).
62. A. A. Rashin and K. S. Honig, J. Phys. Chem. 89, 5588 (1985).
63. J. K. Hyun and T. Ichiye, J. Phys. Chem. B 101, 3596 (1997).
64. L. X. Dang, J. Chem. Phys. 96, 6970 (1992).
65. L. X. Dang, J. Am. Chem. Soc. 117, 6954 (1995).
66. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, J. Phys. Chem. 102, 4193 (1998).
67. D. van der Spoel, P. J. van Maaren, and H. J. C. Berendsen, J. Chem. Phys. 108, 10220 (1998).
68. ion-ion/2, other reasonable choices of ion size do not alter the analysis and conclusions that follow.
69. 0 term as a "correction" term, because technically no "correction" needs to be made to the ΔG values. Our goal here is simply to identify the origins of hydration asymmetry and quantify them.
70. The shift due to positive electrostatic potential does not rely explicitly on the choice of the parameter used to represent the ion size, but depends on the measured values of cumulants.