Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water

Journal of Chemical Physics

Volumn 132, Issue 2, 2010, Pages

  Bauer, Brad A ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CATION CHARGE; CATION INTERACTIONS; CHARGE-DEPENDENT POLARIZABILITY; CONDENSED PHASE; CONTACT ION PAIRS; DENSITY PROFILE; ENERGY CORRECTION; FIXED CHARGES; FORCE FIELDS; HYDRATION FREE ENERGIES; INORGANIC SALT SOLUTIONS; INTERFACIAL CHARGE; INTERFACIAL REGION; INTERMOLECULAR POTENTIALS; IODIDE ANIONS; ION CHARGE; ION PAIRS; LIQUID WATER; LIQUID-VAPOR INTERFACE; MOLECULAR DIPOLE MOMENT; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABILITIES; ROLE OF WATER; SALT SOLUTION; THERMODYNAMIC INTEGRATION; VAPOR PHASE; VAPOR REGION; WATER BINDING; WATER MODELS;

BINDING ENERGY; LIQUIDS; MOLECULAR DYNAMICS; NEGATIVE IONS; POSITIVE IONS; SODIUM CHLORIDE; SOLVENTS; SURFACE SEGREGATION; WATER VAPOR;

PHASE INTERFACES;

BROMIDE; SODIUM BROMIDE; SODIUM CHLORIDE; SODIUM DERIVATIVE; SODIUM IODIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

BROMIDES; MOLECULAR DYNAMICS SIMULATION; SODIUM CHLORIDE; SODIUM COMPOUNDS; SODIUM IODIDE; SOLUTIONS; WATER;

EID: 74549222344     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3269673     Document Type: Article

References (113)

1. S. A. Pandit, D. Bostick, and M. L. Berkowitz, Biophys. J. 0006-3495 85, 3120 (2003). 10.1016/S0006-3495(03)74730-4
2. R. J. Piazza, J. Cryst. Growth 0022-0248 196, 415 (1999). 10.1016/S0022-0248(98)00867-7
3. M. G. Cacace, E. M. Landau, and J. J. Ramsden, Q. Rev. Biophys. 0033-5835 30, 241 (1997). 10.1017/S0033583597003363 (Pubitemid 27491348)
4. B. Roux, T. Allen, S. Berneche, and W. Im, Q. Rev. Biophys. 0033-5835 37, 15 (2004). 10.1017/S0033583504003968 (Pubitemid 38902193)
5. B. J. Finlayson-Pitts, Chem. Rev. (Washington, D.C.) 0009-2665 103, 4801 (2003). 10.1021/cr020653t
6. J. H. Hu, Q. Shi, P. Davidovits, D. R. Worsnop, M. S. Zahniser, and C. E. Kolb, J. Phys. Chem. 0022-3654 99, 8768 (1995). 10.1021/j100021a050
7. B. J. Finlayson-Pitts and J. C. Hemminger, J. Phys. Chem. A 1089-5639 104, 11463 (2000). 10.1021/jp002968n
8. E. M. Knipping, M. J. Lakin, K. L. Foster, P. Junwirth, D. J. Tobias, R. B. Gerber, D. Dabdub, and B. J. Finlayson-Pitts, Science 0036-8075 288, 301 (2000). 10.1126/science.288.5464.301 (Pubitemid 30226185)
9. A. Laskin, D. J. Gaspar, W. H. Wang, S. W. Hunt, J. P. Cowin, S. D. Colson, and B. J. Finlayson-Pitts, Science 0036-8075 103, 4801 (2003).
10. J. W. Gibbs, The Collected Works of J. Willard Gibbs (Longmans, New York, 1928).
11. P. Jungwirth and D. J. Tobias, Chem. Rev. (Washington, D.C.) 0009-2665 106, 1259 (2006). 10.1021/cr0403741 (Pubitemid 43676510)
12. International Critical Tables of Numerical Data: Physics, Chemistry and Technology, 1st ed., edited by, E. W. Washburn, (Knovel, Norwich, NY, 2003).
13. M. J. Hey, D. W. Shield, J. M. Speight, and M. C. Will, J. Chem. Soc., Faraday Trans. 1 0300-9599 77, 123 (1981). 10.1039/f19817700123
14. L. X. Dang, J. E. Rice, J. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 0002-7863 113, 2481 (1991). 10.1021/ja00007a021
15. L. Perera and M. L. Berkowitz, J. Chem. Phys. 0021-9606 95, 1954 (1991). 10.1063/1.460992
16. L. Vrbka, M. Mucha, B. Minofar, P. Jungwirth, E. C. Brown, and D. J. Tobias, Curr. Opin. Colloid Interface Sci. 1359-0294 9, 67 (2004). 10.1016/j.cocis.2004.05.028 (Pubitemid 39194138)
17. G. L. Warren and S. Patel, J. Phys. Chem. C 1932-7447 112, 7455 (2008). 10.1021/jp712136e
18. G. L. Warren and S. Patel, J. Phys. Chem. B 1089-5647 112, 11679 (2008). 10.1021/jp8038835
19. G. Lamoureux and B. Roux, J. Phys. Chem. B 1089-5647 110, 3308 (2006). 10.1021/jp056043p
20. G. Archontis, E. Leontidis, and G. Andreou, J. Phys. Chem. B 1089-5647 109, 17957 (2005). 10.1021/jp0526041 (Pubitemid 41445335)
21. D. H. Herce, L. Perera, T. A. Darden, and C. Sagui, J. Chem. Phys. 0021-9606 122, 024513 (2005). 10.1063/1.1829635 (Pubitemid 41047715)
22. M. A. Brown, R. D'Auria, I. -F. W. Kuo, M. J. Krisch, D. E. Starr, H. Bluhm, D. J. Tobias, and C. Hemminger, Phys. Chem. Chem. Phys. 1463-9076 10, 4778 (2008). 10.1039/b807041e
23. B. L. Eggimann and J. I. Siepmann, J. Phys. Chem. C 1932-7447 112, 210 (2008). 10.1021/jp076054d (Pubitemid 351160466)
24. E. C. Brown, M. Mucha, P. Jungwirth, and D. J. Tobias, J. Phys. Chem. B 1089-5647 109, 7934 (2005). 10.1021/jp0450336
25. A. Morita and J. T. Hynes, Chem. Phys. 0301-0104 258, 371 (2000). 10.1016/S0301-0104(00)00127-0
26. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B 1089-5647 105, 10468 (2001). 10.1021/jp012750g (Pubitemid 35338534)
27. T. Ishiyama and A. Morita, J. Phys. Chem. C 1932-7447 111, 721 (2007). 10.1021/jp065191s (Pubitemid 46353140)
28. T. Chang and L. X. Dang, Chem. Rev. (Washington, D.C.) 0009-2665 106, 1305 (2006). 10.1021/cr0403640 (Pubitemid 43676511)
29. M. Mucha, T. Frigato, L. M. Levering, H. C. Allen, D. J. Tobias, L. X. Dang, and P. Jungwirth, J. Phys. Chem. B 1089-5647 109, 7617 (2005). 10.1021/jp0445730
30. H. -T. Bian, R. -R. Feng, Y. -Y. Xu, Y. Guo, and H. -F. Wang, Phys. Chem. Chem. Phys. 1463-9076 10, 4920 (2008). 10.1039/b806362a
31. E. A. Raymond and G. L. Richmond, J. Phys. Chem. B 1089-5647 108, 5051 (2004). 10.1021/jp037725k
32. P. B. Petersen and R. J. Saykally, Chem. Phys. Lett. 0009-2614 397, 51 (2004). 10.1016/j.cplett.2004.08.049
33. P. B. Petersen, R. J. Saykally, M. Mucha, and P. Jungwirth, J. Phys. Chem. B 1089-5647 109, 10915 (2005). 10.1021/jp050864c (Pubitemid 40844528)
34. P. B. Petersen and R. J. Saykally, Annu. Rev. Phys. Chem. 0066-426X 57, 333 (2006). 10.1146/annurev.physchem.57.032905.104609 (Pubitemid 43751343)
35. P. B. Petersen and R. J. Saykally, J. Phys. Chem. B 1089-5647 110, 14060 (2006). 10.1021/jp0601825 (Pubitemid 44187961)
36. G. L. Richmond, Chem. Rev. (Washington, D.C.) 0009-2665 102, 2693 (2002). 10.1021/cr0006876 (Pubitemid 35381646)
37. D. S. Walker and G. L. Richmond, J. Phys. Chem. C 1932-7447 111, 8321 (2007). 10.1021/jp070493v (Pubitemid 47012687)
38. D. S. Walker and G. L. Richmond, J. Am. Chem. Soc. 0002-7863 129, 9446 (2007). 10.1021/ja071740b (Pubitemid 47218814)
39. S. Schrödle and G. L. Richmond, Appl. Spectrosc. 0003-7028 62, 389 (2008). 10.1366/000370208784046795
40. Z. Chen, R. Ward, Y. Tian, S. Baldelli, A. Opdahl, Y. R. Shen, and G. A. Somorjai, J. Am. Chem. Soc. 0002-7863 122, 10615 (2000). 10.1021/ja000808j (Pubitemid 30838994)
41. W. -T. Liu, L. Zhang, and Y. R. Shen, J. Chem. Phys. 0021-9606 125, 144711 (2006). 10.1063/1.2354088 (Pubitemid 44570829)
42. D. Liu, G. Ma, L. M. Levering, and H. C. Allen, J. Phys. Chem. B 1089-5647 108, 2252 (2004). 10.1021/jp036169r
43. S. Ghosal, J. C. Hemminger, H. Bluhm, B. S. Mun, E. L. D. Hebenstreit, G. Ketteler, D. F. Ogletree, F. G. Requejo, and M. Salmeron, Science 0036-8075 307, 563 (2005). 10.1126/science.1106525
44. D. Hagberg, S. Brdarski, and G. Karlstrom, J. Phys. Chem. B 1089-5647 109, 4111 (2005). 10.1021/jp045081q (Pubitemid 40406853)
45. G. Archontis and E. Leontidis, Chem. Phys. Lett. 0009-2614 420, 199 (2006). 10.1016/j.cplett.2005.12.051 (Pubitemid 43290314)
46. Y. Levin, Pramana 0304-4289 64, 957 (2005). 10.1007/BF02704157
47. P. Jungwirth and B. Winter, Annu. Rev. Phys. Chem. 0066-426X 59, 343 (2008). 10.1146/annurev.physchem.59.032607.093749 (Pubitemid 351703390)
48. Y. Levin, Phys. Rev. Lett. 0031-9007 102, 147803 (2009). 10.1103/PhysRevLett.102.147803
49. A. Morita, J. Comput. Chem. 0192-8651 23, 1466 (2002). 10.1002/jcc.10169 (Pubitemid 35359089)
50. A. Krishtal, P. Senet, M. Yang, and C. van Alsenoy, J. Chem. Phys. 0021-9606 125, 034312 (2006). 10.1063/1.2210937 (Pubitemid 44107141)
51. B. Schropp and P. Tavan, J. Phys. Chem. B 1089-5647 112, 6233 (2008). 10.1021/jp0757356
52. B. A. Bauer, G. L. Warren, and S. Patel, J. Chem. Theory Comput. 1549-9618 5, 359 (2009). 10.1021/ct800320f
53. R. T. Sanderson, Chemical Bonds and Bond Energy (Academic, New York, 1976).
54. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 0021-9606 101, 6141 (1994). 10.1063/1.468398
55. S. Patel and C. L. Brooks III, Mol. Simul. 0892-7022 32, 231 (2006). 10.1080/08927020600726708 (Pubitemid 44155063)
56. S. W. Rick and B. J. Berne, J. Am. Chem. Soc. 0002-7863 118, 672 (1996). 10.1021/ja952535b
57. S. Patel, A. D. MacKerell, and C. L. Brooks III, J. Comput. Chem. 0192-8651 25, 1504 (2004). 10.1002/jcc.20077
58. A. K. Rappe and W. A. Goddard III, J. Phys. Chem. 0022-3654 95, 3358 (1991). 10.1021/j100161a070
59. R. T. Sanderson, Science 0036-8075 114, 670 (1951). 10.1126/science.114. 2973.670
60. R. Chelli and P. Procacci, J. Chem. Phys. 0021-9606 117, 9175 (2002). 10.1063/1.1515773
61. P. Itskowitz and M. L. Berkowitz, J. Chem. Phys. 0021-9606 101, 5687 (1997).
62. S. W. Rick, S. J. Stuart, J. S. Bader, and B. J. Berne, J. Mol. Liq. 0167-7322 65-66, 31 (1995). 10.1016/0167-7322(95)00842-7
63. S. W. Rick, J. Chem. Phys. 0021-9606 114, 2276 (2001). 10.1063/1.1336805 (Pubitemid 32873150)
64. S. W. Rick and S. J. Stewart, Reviews of Computational Chemistry (Wiley, New York, 2002).
65. See supplementary material at http://dx.doi.org/10.1063/1.3269673 E-JCPSA6-132-025947 for the description of the free energy calculations and corrections, data and discussion of additional interfacial properties, and gas and liquid properties for TIP4P-QDP using the original and modified force fields.
66. J. Kim, S. Lee, S. J. Cho, and K. S. K. B. J. Mhin, J. Chem. Phys. 0021-9606 102, 839 (1995). 10.1063/1.469199
67. J. Kim, H. M. Lee, S. B. Suh, D. Majumdat, and K. S. Kim, J. Chem. Phys. 0021-9606 113, 5259 (2000). 10.1063/1.1290016 (Pubitemid 30964909)
68. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. Stages, S. Swaminathan, and M. J. Karplus, J. Comput. Chem. 0192-8651 4, 187 (1983). 10.1002/jcc.540040211
69. B. Brooks, C. Brooks III, A. MacKerrel, Jr., L. Nilsson, R. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus, J. Comput. Chem. 0192-8651 30, 1545 (2009). 10.1002/jcc.21287
70. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 0021-9606 98, 10089 (1993). 10.1063/1.464397
71. S. Noś, Mol. Phys. 0026-8976 52, 255 (1984). 10.1080/ 00268978400101201
72. A. Tongraar and B. M. Rode, Phys. Chem. Chem. Phys. 1463-9076 5, 357 (2003). 10.1039/b209240a
73. A. Ignaczak, J. A. N. F. Gomes, and M. N. D. S. Cordeiro, Electrochim. Acta 0013-4686 45, 659 (1999). 10.1016/S0013-4686(99)00245-5 (Pubitemid 32261236)
74. A. P. Lyubartsev and A. Laaksonen, J. Phys. Chem. 0022-3654 100, 16410 (1996). 10.1021/jp961317h
75. R. Schmid, A. M. Miah, and V. N. Sapunov, Phys. Chem. Chem. Phys. 1463-9076 2, 97 (2000). 10.1039/a907160a
76. Y. Marcus, J. Chem. Soc., Faraday Trans. 0956-5000 87, 2995 (1991). 10.1039/ft9918702995
77. M. D. Tissandier, K. A. Cowen, W. Y. Feng, E. Gundlach, M. J. Cohen, M. J. Earhart, and J. V. Coe, J. Phys. Chem. A 1089-5639 102, 7787 (1998). 10.1021/jp982638r
78. C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B 1089-5647 110, 16066 (2006). 10.1021/jp063552y (Pubitemid 44366386)
79. R. M. Noyes, J. Am. Chem. Soc. 0002-7863 84, 513 (1962). 10.1021/ja00863a002
80. W. R. Fawcett, J. Phys. Chem. B 1089-5647 103, 11181 (1999). 10.1021/jp991802n
81. C. E. Klots, J. Phys. Chem. 0022-3654 85, 3585 (1981). 10.1021/j150624a013
82. G. L. Warren and S. Patel, J. Chem. Phys. 0021-9606 127, 064509 (2007).
83. J. Cheng, M. R. Hoffmann, and A. J. Colussi, J. Phys. Chem. B 1089-5647 112, 7157 (2008). 10.1021/jp803184r
84. I. W. Kuo, C. J. Mundy, B. L. Eggiman, M. J. McGrath, J. I. Siepmann, B. Chen, J. Vieceli, and D. J. Tobias, J. Phys. Chem. B 1089-5647 110, 3738 (2006). 10.1021/jp056330t
85. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 0021-9606 102, 4574 (1995). 10.1063/1.469505
86. G. A. Chapela, G. Saville, S. M. Thompson, and J. S. Rowlinson, J. Phys.: Condens. Matter 0953-8984 73, 1133 (1977).
87. E. M. Blokhuis, D. Bedeaux, C. D. Holcomb, and J. A. Zollweg, Mol. Phys. 0026-8976 85, 665 (1995). 10.1080/00268979500101371
88. B. Widom, J. Phys. Chem. 0022-3654 86, 869 (1982). 10.1021/j100395a005
89. J. S. Huang and W. W. Webb, J. Chem. Phys. 0021-9606 50, 3677 (1969). 10.1063/1.1671613
90. D. Beysens and M. Robert, J. Chem. Phys. 0021-9606 87, 3056 (1987). 10.1063/1.453042
91. A. E. Ismail, G. S. Grest, and M. J. Stevens, J. Chem. Phys. 0021-9606 125, 014702 (2006). 10.1063/1.2209240 (Pubitemid 44025508)
92. D. Beaglehole, Fluid Interfacial Phenomena (Wiley, New York, 1986).
93. L. X. Dang and T. -M. Chang, J. Phys. Chem. B 1089-5647 106, 235 (2002). 10.1021/jp011853w (Pubitemid 35281711)
94. L. Perera and M. L. Berkowitz, J. Chem. Phys. 0021-9606 99, 4236 (1993). 10.1063/1.466234
95. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 0021-9606 17, 338 (1949). 10.1063/1.1747248
96. R. Cini, G. Logio, and A. Ficalbi, J. Colloid Interface Sci. 0021-9797 41, 287 (1972). 10.1016/0021-9797(72)90113-0
97. R. D'Auria and D. J. Tobias, J. Phys. Chem. A 1089-5639 113, 7286 (2009).
98. H. A. Stern and S. E. Feller, J. Chem. Phys. 0021-9606 118, 3401 (2003). 10.1063/1.1537244
99. J. Davis, O. Rahaman, and S. Patel, Biophys. J. 0006-3495 96, 385 (2009). 10.1016/j.bpj.2008.09.048
100. S. Patel, Y. Zhong, B. Bauer, and J. Davis, J. Phys. Chem. B 1089-5647 113, 9241 (2009). 10.1021/jp900446f
101. J. B. Hasted, D. M. Ritson, and C. H. Collie, J. Phys. Chem. 0022-3654 16, 1 (1948). 10.1063/1.1746645
102. O. Teschke, G. Ceotto, and E. F. de Souza, Chem. Phys. Lett. 0009-2614 326, 328 (2000). 10.1016/S0009-2614(00)00780-6
103. K. Nörtemann, J. Hilland, and U. Kaatze, J. Phys. Chem. A 1089-5639 101, 6864 (1997). 10.1021/jp971623a
104. A. Grossfield, J. Chem. Phys. 0021-9606 122, 024506 (2005). 10.1063/1.1829036 (Pubitemid 41047708)
105. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. 0021-9606 88, 3281 (1988). 10.1063/1.453923
106. L. X. Dang and T. M. Chang, J. Chem. Phys. 0021-9606 106, 8149 (1997). 10.1063/1.473820
107. S. Patel and C. L. Brooks III, J. Chem. Phys. 0021-9606 123, 164502 (2005). 10.1063/1.2009730 (Pubitemid 41527651)
108. C. D. Wick, L. X. Dang, and P. Jungwirth, J. Chem. Phys. 0021-9606 125, 024706 (2006). 10.1063/1.2218840 (Pubitemid 44079153)
109. C. D. Wick and L. X. Dang, J. Phys. Chem. B 1089-5647 110, 6824 (2006). 10.1021/jp055427c (Pubitemid 43672153)
110. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. 0021-9606 90, 5211 (1989). 10.1063/1.456536
111. J. D. Jackson, Classical Electrodynamics, 3rd ed. (Wiley, New York, 1998).
112. CRC Handbook of Chemistry and Physics, 77th ed., edited by, D. R. Lide, (CRC, Boca Raton, 1997).
113. M. Lalibert́ and W. E. Cooper, J. Chem. Eng. Data 0021-9568 49, 1141 (2004). 10.1021/je0498659