Solvation properties of a polarizable water model in a NaCl solution: Monte Carlo isothermal-isobaric ensamble simulations

Journal of Molecular Structure: THEOCHEM

Volumn 677, Issue 1-3, 2004, Pages 227-236

  Jardón Valadez, Eduardo ^a   Costas, María Eugenia ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Electrolyte solutions; First solvation shell; Water polarization

Indexed keywords

CHLORIDE ION; SODIUM CHLORIDE; SODIUM ION;

ARTICLE; CHEMICAL INTERACTION; ENERGY; ENTHALPY; EXPERIMENTAL MODEL; HYDROGEN BOND; ION TRANSPORT; MONTE CARLO METHOD; PHYSICAL CHEMISTRY; POLARIZATION; SIMULATION; SOLVATION; THERMODYNAMICS;

EID: 2042469485     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.01.046     Document Type: Article

References (69)

1. Franks F. Water. A Comprehensive Treatise. 1971;Plenum Press, New York
2. Stillinger F.H. Science. 209:1980;451
3. Conway B.E. Ionic Hydration in Chemistry and Biophysics. 1981;Elsevier, New York
4. Marcus Y. Chem. Rev. 88:1988;1475
5. Ohtaki H., Radnai T. Chem. Rev. 93:1993;1157
6. Ohtaki H. Monats. Chemie. 132:2001;1237
7. Schmid R. Monats. Chemie. 132:2001;1295
8. Head-Gordon T., Hura G. Chem. Rev. 102:2002;2651
9. Bockris J.O.M., Peddy A.K.N. Modern Electrochemistry. vol. 1:1998;Plenum Press, New York
10. Gray C.G., Gubbins K.E. Theory of Molecular Fluids, vol. 1, Fundamentals. 1984;Oxford University Press, New York
11. Stone A.J. The Theory of Intermolecular Interactions. 1996;Clarendon Press, Oxford
12. Bernal J.D., Fowler R.H. J. Chem. Phys. 1:1933;515
13. Collins K.D. Proc. Natl Acad. Sci. USA. 92:1995;5553
14. Zavitsas A.A. J. Phys. Chem. B. 105:2001;7805
15. Buchner R., Hefter G.T., May P.M. J. Phys. Chem. A. 103:1999;1
16. Zasetsky A.Y., Svishchev I.M. J. Chem. Phys. 115:2001;1448
17. Errington J.R., Panagiotopoulos A.Z. J. Phys. Chem. B. 102:1998;7470
18. Mahoney M.W., Jorgensen W.L. J. Chem. Phys. 115:2001;10758
19. Stillinger F.H., Rahman A. J. Chem. Phys. 60:1974;1545
20. Berendsen H.J.C., Grigera J.R., Straatsma T.P. J. Phys. Chem. 91:1987;6269
21. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926
22. Jorgensen W.L., Madura J.D. Mol. Phys. 56:1985;1381
23. Millot C., Stone A.J. Mol. Phys. 77:1992;439
24. Rick S.W., Stuart S.J., Berne B.J. J. Chem. Phys. 101:1994;6141
25. Chialvo A.A., Yezdimer E., Driesner T., Cummings P.T., Simonson J.M. Chem. Phys. 258:2000;109
26. Bauschlicher C.W. Jr., Langhoff S.R., Partridge H., Rice J.E., Komornicki A. J. Chem. Phys. 95:1991;5142
27. Masamura M. J. Phys. Chem. A. 106:2002;8925
28. Lyubartsev A., Laaksonen A. J. Phys. Chem. 100:1996;16410
29. Degrève L., da Silva F.L.B. J. Chem. Phys. 110:1999;3070
30. Moon M.J., Jhon M.S. Bull. Chem. Soc. Jpn. 59:1986;1215
31. Howell I., Neilson G.W., Chieux P. J. Mol. Struct. 250:1991;281
32. Dutkiewicz E., Jakubowska A. Chem. Phys. Chem. 3:2002;221
33. Powell D.H., Neilson G.W., Enderby J.E. J. Phys.: Condens. Matter. 5:1993;5723
34. Chialvo A.A., Simonson J.M. Mol. Phys. 100:2002;2307
35. Mezei M., Beveridge D.L. J. Chem. Phys. 74:1981;6902
36. Chandrasekhar J., Spellmeyer D., Jorgensen W.L. J. Am. Chem. Soc. 106:1984;903
37. Heinzinger K. Phys. B. 131:1985;196
38. Pettitt B.M., Rossky P.J. J. Chem. Phys. 84:1986;5836
39. Sprik M., Klein M.L., Watanabe K. J. Chem. Phys. 94:1990;6483
40. Perera L., Berkowitz M.L. J. Chem. Phys. 95:1991;1954
41. Dang L.X., Rice J.E., Cadwell J., Kollman P.A. J. Am. Chem. Soc. 113:1991;2481
42. Degrève L., Quintale C. Jr. Electrochim. Acta. 38:1993;1405
43. Degrève L., Quintale C. Jr. Chem. Phys. Lett. 208:1993;530
44. Stuart S.J., Berne B.J. J. Phys. Chem. 100:1996;11934
45. Degrève L., Vechi S.M., Quintale C. Jr. Biochim. Biophys. Acta. 1274:1996;149
46. Carignano M.A., Karlstrom G., Linse P. J. Phys. Chem. B. 101:1997;1142
47. Brodholt J.P. Chem. Geol. 151:1998;11
48. Hermansson K., Wojcik M. J. Phys. Chem. 102:1998;6089
49. White J.A., Schwegler E., Galli G., Gygi F. J. Chem. Phys. 113:2000;4668
50. Koneshan S., Rasaiah J.C. J. Chem. Phys. 113:2000;8125
51. Shevkunov S.V. Colloid J. 64:2002;243
52. Medeiros M., Costas M.E. J. Chem. Phys. 107:1997;2012
53. Rick S.W. J. Chem. Phys. 114:2001;2276
54. Yoshii N., Miura S., Okazaki S. Chem. Phys. Lett. 345:2001;195
55. Soper A.K., Bruni F., Ricci M.A. J. Chem. Phys. 106:1997;247
56. Flyvbjerg H., Petersen H.G. J. Chem. Phys. 91:1989;461
57. Deserno M., Holm C. J. Chem. Phys. 109:1998;7678
58. Deserno M., Holm C. J. Chem. Phys. 109:1998;7694
59. Luty B.A., Tironi I.G., van Gunsteren W.F. J. Chem. Phys. 103:1995;3014
60. Degrève L., Quintale C. Jr. J. Chem. Phys. 101:1994;2319
61. Degrève L., De Pauli V.M., Duarte M.A. J. Chem. Phys. 106:1997;655
62. Spartan 5.0. Wavefunction, Inc., Irvine, CA, USA, 1997.
63. Jorgensen W.L. J. Chem. Phys. 77:1982;4156
64. Nezbeda I., Kolafa J. Mol. Phys. 97:1999;1105
65. Zemaitis J.F., Clark D.M., Rafal M., Scrivner N.C. Handbook of Aqueous Electrolyte Thermodynamics. 1986;Americam Institute of Chemical Engineers, Inc, New York
66. Marchase F.T., Beveridge D.L. J. Am. Chem. Soc. 106:1984;3713
67. Jorgensen W.L., Severance D.L. J. Chem. Phys. 99:1993;4233
68. Perera L., Berkowitz M.L. J. Chem. Phys. 96:1992;8288
69. Perera L., Berkowitz M.L. J. Chem. Phys. 100:1994;3085