A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 7062-7073

  Carrillo Tripp, Mauricio ^a   Saint Martin, Humberto ^b   Ortega Blake, Iván ^b  

^a UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

^b INSTITUTO DE CIENCIAS FÍSICAS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRIC FIELDS; ELECTRONS; ENTHALPY; MONOMERS; MONTE CARLO METHODS; POTASSIUM; PROBABILITY DISTRIBUTIONS; RELAXATION PROCESSES; SODIUM; TEMPERATURE; WATER;

ELECTROSTATIC INTERACTION; INTRAMOLECULAR RELAXATION; MANY-BODY NONADDITIVE EFFECTS; POTENTIAL ENERGY SURFACE;

HYDRATION;

EID: 0037961636     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1559673     Document Type: Article

References (79)

1. Y. Zhou, J. Morais-Cabral, A. Kaufman, and R. MacKinnon, Nature (London) 414, 43 (2001).
2. Y. Marcus, Ion Properties (Dekker, New York, 1997).
3. T. P. Straatsma and H. J. C. Berendsen, J. Chem. Phys. 89, 5876 (1988).
4. M. Migliore, G. Corongiu, E. Clementi, and G. C. Lie, J. Chem. Phys. 88, 7766 (1988).
5. J. Aqvist, J. Phys. Chem. 94, 8021 (1990).
6. G. Hummer, L. R. Pratt, and A. E. García, J. Phys. Chem. 100, 1206 (1996).
7. C. S. Babu and C. Lim, J. Phys. Chem. B 103, 7958 (1999).
8. X. Periole, D. Allouche, J.-P. Daudey, and Y.-H. Sanejouand, J. Phys. Chem. B 101, 5018 (1997).
9. X. Periole, D. Allouche, A. Ramírez-Solís, I. Ortega-Blake, J.-P. Daudey, and Y.-H. Sanejouand, J. Phys. Chem. B 102, 8579 (1998).
10. T. P. Lybrand and P. A. Kollman, J. Chem. Phys. 83, 2923 (1985).
11. P. Cieplak, T. P. Lybrand, and P. A. Kollman, J. Chem. Phys. 86, 6393 (1987).
12. P. Cieplak and P. Kollman, J. Chem. Phys. 92, 6761 (1990).
13. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
14. T.-M. Chang and L. X. Dang, J. Phys. Chem. B 101, 10518 (1997).
15. T.-M. Chang and L. X. Dang, J. Phys. Chem. B 103, 4714 (1999).
16. I. Benjamin, J. Chem. Phys. 95, 3698 (1991).
17. S. Zhu and G. W. Robinson, J. Chem. Phys. 97, 4336 (1992).
18. P. R. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 100, 2706 (1996).
19. S. Obst and H. Bradaczek, J. Phys. Chem. 100, 15677 (1996).
20. B. M. Pettitt and P. J. Rossky, J. Chem. Phys. 84, 5836 (1986).
21. M. Llano-Restrepo and W. G. Chapman, J. Chem. Phys. 100, 8321 (1994).
22. S. H. Lee and J. C. Rasaiah, J. Chem. Phys. 101, 6964 (1994).
23. L. Degrève and F. L. B. da Silva, J. Chem. Phys. 110, 3070 (1999).
24. S. Koneshan and J. C. Rasaiah, J. Chem. Phys. 113, 8125 (2000).
25. J. Ortega-Blake, J.C. Barthelat, E. Costes, E. Oliveros, and J. P. Daudey, J. Chem. Phys. 76, 4130 (1982).
26. I. Ortega-Blake, J. Hernández-Cobos, and O. Novaro, J. Chem. Phys. 81, 1894 (1984).
27. M. I. Bernal-Uruchurtu and I. Ortega-Blake, J. Chem. Phys. 130, 1588 (1995).
28. M. I. Bernal-Uruchurtu, J. Herńndez-Cobos, and I. Ortega-Blake, J. Chem. Phys. 108, 1750 (1998).
29. J. M. Martinez, J. Hernández-Cobos, H. Saint-Martin, R. R. Pappalardo, I. Ortega-Blake, and E. S. Marcos, J. Chem. Phys. 112, 2339 (2000).
30. H. Saint-Martin, J. Hernández-Cobos, M. Bernal-Uruchurtu, I. Ortega-Blake, and H. J. C. Berendsen, J. Chem. Phys. 113, 10899 (2000).
31. L. Degréve and C. Quintale, Jr., J. Chem. Phys. 101, 2319 (1994).
32. G. Hummer, L. R. Pratt, and A. E. García, J. Chem. Phys. 107, 9275 (1997).
33. P. H. Hünenberger and J. A. McCammon, J. Chem. Phys. 110, 1856 (1999), and Refs. 6-17 therein.
34. I. G. Tironi, R. Sperb, P. E. Smith, and W. F. van Gusnteren, J. Chem. Phys. 102, 5451 (1995).
35. L. Perera, U. Esssmann, and M. L. Berkowitz, J. Chem. Phys. 102, 450 (1995).
36. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
37. S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
38. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970).
39. W. F. Murphy, J. Chem. Phys. 67, 5877 (1977).
40. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997).
41. W. Klopper, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Dijneveldt, Phys. Chem. Chem. Phys. 2, 2227 (2000).
42. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001).
43. P.-O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
44. I. Džidić and P. Kebarle, J. Phys. Chem. 74, 1466 (1970).
45. A. J. Sadlej and M. Urban, J. Mol. Struct.: THEOCHEM 234, 147 (1991).
46. K. Pierloot, B. Dumez, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta 90, 87 (1995).
47. S. S. Wesolowski, E. F. Valeev, R. A. King, V. Baranovski, and H. F. Schaefer III, Mol. Phys. 98, 1227 (2000).
48. E. D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995).
49. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
50. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
51. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
52. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
53. J.-P. Blaudeau, M. P. McGrath, L. Curtiss, and L. Radom, J. Chem. Phys. 107, 5016 (1997).
54. N. Pastor and I. Ortega-Blake, J. Chem. Phys. 99, 7899 (1993).
55. V. F. Lotrich and K. Szalewicz, J. Chem. Phys. 106, 9668 (1997).
56. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
57. M. Carrillo-Tripp, H. Saint-Martin, and I. Ortega-Blake, (2002), the coordinates/energies of the PES and MCDHO optimized geometries of aggregates are available upon request to MONTCUER@fis.unam.mx
58. J. Kim, S. Lee, S. J. Cho, B. J. Mhin, and K. S. Kim, J. Chem. Phys. 102, 839 (1995).
59. H. M. Lee, J. Kim, S. Lee, B. J. Mhin, and K. S. Kim, J. Chem. Phys. 111, 3995 (1999).
60. N. Metroplis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
61. W. K. Hastings, Biometrika 57, 92 (1970).
62. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford Science Publications, Oxford, 1987).
63. L. Degrève, V. M. de Pauli, and M. A. Duarte, J. Chem. Phys. 106, 655 (1997).
64. J. A. White, E. Schwegler, G. Galli, and F. Gygi, J. Chem. Phys. 113, 4668 (2000).
65. T. W. Allen, A. Bliznyuk, P. Rendell, S. Kuyucak, and S.-H. Chung, J. Chem. Phys. 112, 8191 (2000).
66. G. Tóth, J. Chem. Phys. 105, 5518 (1996).
67. Y. Kameda, K. Sugawara, T. Usuki, and O. Uemura, Bull. Chem. Soc. Jpn. 71, 2769 (1998).
68. N. Skipper and G. W. Neilson, J. Phys.: Condens. Matter 1, 4141 (1989).
69. L. M. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
70. C. Ebner, R. Sansone, S. Hengrasmee, and M. Probst, Int. J. Quantum Chem. 75, 805 (1999).
71. Y. Marcus, Chem. Rev. 88, 1475 (1988).
72. J. O. Bockris and A. K. N. Reddy, Modern Electrochemistry, Vol. 1 (Plenum, New York, 1970).
73. H. L. Friedman and C. V. Krishnan, Thermodynamics of Ion Hyration (Plenum, New York, 1973), Vol. 3 of Water: A Comprehensive Treatise, Chap. 1, p. 1.
74. R. R. Pappalardo, J. M. Martínez, and E. Sánchez-Marcos, J. Phys. Chem. 100, 11748 (1996).
75. J. M. Martínez, J. Hernández-Cobos, H. Saint-Martin, R. R. Pappalardo, I. Ortega-Blake, and E. Sánchez-Marcos, J. Chem. Phys. 112, 2339 (2000).
76. W. I. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. I. Klein, J. Chem. Phys. 79, 926 (1983).
77. L. Degrève, S. M. Vechi, and C. Q. Junior, Biochim. Biophys. Acta 1274, 149 (1996).
78. T. W. Allen, S. Kuyucak, and S.-H. Chung, Biophys. J. 77, 2502 (1999).
79. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).