Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model

Journal of Chemical Physics

Volumn 132, Issue 21, 2010, Pages

  Sala, J ^a   Gurdia E ^a   Marti J ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS NACL SOLUTIONS; CORRELATION FUNCTION; CROSS CORRELATIONS; CROSS-TERMS; CURRENT-CURRENT CORRELATIONS; DECAY TIME; DIELECTRIC CONSTANTS; DYNAMIC PROPERTY; FREQUENCY DEPENDENT; HIGH CONCENTRATION; MOLECULAR DIPOLE MOMENT; MOLECULAR DYNAMICS SIMULATIONS; NACL SOLUTION; POLARIZABLE MODEL; RADIAL DISTRIBUTION FUNCTIONS; WATER MOLECULE;

CONCENTRATION (PROCESS); DIELECTRIC PROPERTIES; ELECTRIC CONDUCTIVITY; ELECTRIC DIPOLE MOMENTS; MOLECULAR DYNAMICS; SODIUM CHLORIDE;

DISTRIBUTION FUNCTIONS;

SODIUM CHLORIDE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SODIUM CHLORIDE; SOLUTIONS; WATER;

EID: 77953554171     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3429253     Document Type: Article

References (59)

1. B. J. Finlayson-Pitts and J. C. Hemminger, J. Phys. Chem. A JPCAFH 1089-5639 104, 11463 (2000). 10.1021/jp002968n
2. R. Tucceri, Surf. Sci. Rep. SSREDI 0167-5729 56, 85 (2004). 10.1016/j.surfrep.2004.09.001
3. M. G. Cacace, E. M. Landau, and J. J. Ramsden, Q. Rev. Biophys. QURBAW 0033-5835 30, 241 (1997). 10.1017/S0033583597003363 (Pubitemid 27491348)
4. M. Gradzielski, Curr. Opin. Colloid Interface Sci. COCSFL 1359-0294 9, 256 (2004). 10.1016/j.cocis.2004.05.032 (Pubitemid 39586701)
5. R. E. Mesmer, F. H. Sweeton, B. F. Hitch, and C. F. Baes, in High temperature High Pressure Electrochemistry in Aqueous Solutions, edited by, D. dG. Jones, and, R. W. Staehle, (National Association of Corrosion Engineers, Houston, TX, 1976), pp. 365-374.
6. W. L. Marshall and J. D. Frantz, in Hydrothermal Experimental Techniques, edited by, G. C. Ulmer, and, H. L. Barnes, (Wiley, New York, 1987), Chap.
7. S. L. Wallen, D. M. Pfund, and J. L. Fulton, J. Chem. Phys. JCPSA6 0021-9606 108, 4039 (1998). 10.1063/1.475838
8. G. Ferlat, A. San Miguel, J. F. Jal, J. C. Soetens, P. A. Bopp, J. L. Hazemann, D. Testemale, and I. Daniel, J. Mol. Liq. JMLIDT 0167-7322 101, 127 (2002). 10.1016/S0167-7322(02)00087-9 (Pubitemid 35039716)
9. P. H. K. de Jong, G. W. Neilson, and M. C. Bellissent-Funel, J. Chem. Phys. JCPSA6 0021-9606 105, 5155 (1996). 10.1063/1.472359
10. T. Yamaguchi, M. Yamaguchi, H. Ohzono, H. Wakita, and K. Yamanaka, Chem. Phys. Lett. CHPLBC 0009-2614 252, 317 (1996). 10.1016/0009-2614(96)00186-8
11. A. K. Soper and K. Weckström, Biophys. Chem. BICIAZ 0301-4622 124, 180 (2006). 10.1016/j.bpc.2006.04.009 (Pubitemid 44692358)
12. M. F. Kropman and H. J. Bakker, Science SCIEAS 0036-8075 291, 2118 (2001). 10.1126/science.1058190 (Pubitemid 32224436)
13. W. Wachter, W. Kunz, R. Buchner, and G. Hefter, J. Phys. Chem. A JPCAFH 1089-5639 109, 8675 (2005). 10.1021/jp053299m (Pubitemid 41464123)
14. R. Buchner and G. Hefter, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 8984 (2009). 10.1039/b906555p
15. L. Pratt and D. Chandler, J. Chem. Phys. JCPSA6 0021-9606 67, 3683 (1977). 10.1063/1.435308
16. D. Levesque, J. J. Weis, and G. N. Patey, J. Chem. Phys. JCPSA6 0021-9606 72, 1887 (1980). 10.1063/1.439333
17. B. M. Pettitt and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 84, 5836 (1986). 10.1063/1.449894
18. E. Gùrdia, R. Rey, and J. A. Padró, Chem. Phys. CMPHC2 0301-0104 155, 187 (1991). 10.1016/0301-0104(91)87019-R
19. E. Gùrdia, R. Rey, and J. A. Padró, J. Chem. Phys. JCPSA6 0021-9606 95, 2823 (1991). 10.1063/1.460934
20. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, J. Phys. Chem. B JPCBFK 1089-5647 102, 4193 (1998). 10.1021/jp980642x
21. P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. JPCHAX 0022-3654 100, 2706 (1996). 10.1021/jp952194o
22. S. Koneshan and J. C. Rasaiah, J. Chem. Phys. JCPSA6 0021-9606 113, 8125 (2000). 10.1063/1.1314341 (Pubitemid 32023213)
23. M. Masia and R. Rey, J. Phys. Chem. B JPCBFK 1089-5647 107, 2651 (2003). 10.1021/jp022271x
24. E. H. Oelkers and H. C. Helgeson, Science SCIEAS 0036-8075 261, 888 (1993). 10.1126/science.261.5123.888
25. M. Llano-Restrepo and W. G. Chapman, J. Chem. Phys. JCPSA6 0021-9606 100, 8321 (1994). 10.1063/1.466777
26. J. P. Brodholt, Chem. Geol. CHGEAD 0009-2541 151, 11 (1998). 10.1016/S0009-2541(98)00066-7
27. M. T. Reagan, J. G. Harris, and J. W. Tester, J. Phys. Chem. B JPCBFK 1089-5647 103, 7935 (1999). 10.1021/jp990757g
28. A. Chandra, Phys. Rev. Lett. PRLTAO 0031-9007 85, 768 (2000). 10.1103/PhysRevLett.85.768
29. D. M. Sherman and M. D. Collings, Geochem. Trans. GETRF9 1467-4866 3, 102 (2002). 10.1186/1467-4866-3-102
30. H. J. Bakker, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 108, 1456 (2008). 10.1021/cr0206622 (Pubitemid 351638817)
31. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B JPCBFK 1089-5647 106, 6361 (2002). 10.1021/jp020242g (Pubitemid 35281769)
32. P. Jungwirth and D. J. Tobias, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 106, 1259 (2006). 10.1021/cr0403741 (Pubitemid 43676510)
33. S. Ghosal, J. C. Hemminger, H. Bluhm, B. S. Mun, E. L. L. Hebenstreit, G. Ketteler, D. F. Ogletree, F. G. Requejo, and M. Salmeron, Science SCIEAS 0036-8075 307, 563 (2005). 10.1126/science.1106525
34. D. G. Archer, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 21, 793 (1992).
35. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. JCPSA6 0021-9606 81, 3684 (1984). 10.1063/1.448118
36. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. JPCHAX 0022-3654 91, 6269 (1987). 10.1021/j100308a038
37. D. E. Smith and L. X. Dang, J. Chem. Phys. JCPSA6 0021-9606 100, 3757 (1994). 10.1063/1.466363
38. L. Perera and M. L. Berkowitz, J. Chem. Phys. JCPSA6 0021-9606 95, 1954 (1991). 10.1063/1.460992
39. L. X. Dang, J. E. Rice, J. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. JACSAT 0002-7863 113, 2481 (1991). 10.1021/ja00007a021
40. E. Gùrdia, J. Martí, L. García-Tarŕs, and D. Laria, J. Mol. Liq. JMLIDT 0167-7322 117, 63 (2005). 10.1016/j.molliq.2004.08. 004 (Pubitemid 40205979)
41. L. X. Dang, J. Chem. Phys. JCPSA6 0021-9606 97, 2659 (1992). 10.1063/1.463054
42. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
43. D. Frenkel and B. Smit, Understanding Molecular Simulation. From Algorithms to Applications (Academic, London, 2002).
44. T. M. Nymand and P. Linse, J. Chem. Phys. JCPSA6 0021-9606 112, 6152 (2000). 10.1063/1.481216
45. S. Chowdhuri and A. Chandra, J. Chem. Phys. JCPSA6 0021-9606 115, 3732 (2001). 10.1063/1.1387447 (Pubitemid 32795687)
46. J. Alejandre, G. A. Chapela, F. Bresme, and J. -P. Hansen, J. Chem. Phys. JCPSA6 0021-9606 130, 174505 (2009). 10.1063/1.3124184
47. J. M. Caillol, D. Levesque, and J. J. Weis, J. Chem. Phys. JCPSA6 0021-9606 85, 6645 (1986). 10.1063/1.451446
48. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 388, 177 (1983). 10.1098/rspa.1983.0077
49. E. Gùrdia and J. Martí, Phys. Rev. E PLEEE8 1063-651X 69, 011502 (2004). 10.1103/PhysRevE.69.011502
50. M. Neumann and O. Steinhauser, Chem. Phys. Lett. CHPLBC 0009-2614 106, 563 (1984). 10.1016/0009-2614(84)85384-1
51. R. Buchner, G. T. Hefter, and P. M. May, J. Phys. Chem. A JPCAFH 1089-5639 103, 1 (1999). 10.1021/jp982977k
52. J. Martí, E. Gùrdia, and J. A. Padró, J. Chem. Phys. JCPSA6 0021-9606 101, 10883 (1994). 10.1063/1.467838
53. J. B. Hubbard and L. J. Onsager, J. Chem. Phys. JCPSA6 0021-9606 67, 4850 (1977). 10.1063/1.434664
54. A. Chandra, D. Wei, and G. N. Patey, J. Chem. Phys. JCPSA6 0021-9606 98, 4959 (1993). 10.1063/1.464951
55. A. Chandra, J. Chem. Phys. JCPSA6 0021-9606 113, 903 (2000). 10.1063/1.481870
56. J. -P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, New York / Elsevier, New York, 2006).
57. T. Yamaguchi, T. Matsuoka, and S. Koda, J. Chem. Phys. JCPSA6 0021-9606 127, 234501 (2007). 10.1063/1.2806289
58. T. Yamaguchi, T. Matsuoka, and S. Koda, J. Chem. Phys. JCPSA6 0021-9606 126, 144505 (2007). 10.1063/1.2722261 (Pubitemid 46610006)
59. W. Smith, CCP5 Info. Quart. 46, 18 (1998).