Long-range hydrogen-bond structure in aqueous solutions and the vapor-water interface

Journal of Chemical Physics

Volumn 137, Issue 3, 2012, Pages

  Irudayam, Sheeba Jem ^a   Henchman, Richard H ^b  

^a University of North Carolina at Chapel Hill   (United States)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI CATIONS; BULK BEHAVIOR; FIRST HYDRATION SHELL; HALIDE ANIONS; HYDRATION SHELL; KINETIC DATA; MOLECULAR DYNAMICS SIMULATIONS; SIMULATION BOXES; WATER MOLECULE; WATER STRUCTURE; WATER-WATER;

HYDRATION; HYDROGEN BONDS; INERT GASES; MOLECULAR DYNAMICS; MOLECULES; WATER VAPOR;

PHASE INTERFACES;

ALKALI; HALOGEN; INERT GAS; ION; WATER;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; WATER VAPOR;

ALKALIES; HALOGENS; HYDROGEN BONDING; IONS; MOLECULAR DYNAMICS SIMULATION; NOBLE GASES; STEAM; WATER;

EID: 84864263037     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4735267     Document Type: Article

References (111)

1. H. J. Bakker, Chem. Rev. 108, 1456 (2008). 10.1021/cr0206622
2. P. Ball, Chem. Rev. 108, 74 (2008). 10.1021/cr068037a
3. Y. Marcus, Chem. Rev. 109, 1346 (2009). 10.1021/cr8003828
4. W. Kunz and R. Neueder, in Specific Ion Effects, edited by, W. Kunz, (World Scientific, 2009).
5. G. L. Richmond, Chem. Rev. 102, 2693 (2002). 10.1021/cr0006876
6. P. B. Petersen and R. J. Saykally, Annu. Rev. Phys. Chem. 57, 333 (2006). 10.1146/annurev.physchem.57.032905.104609
7. R. J. Buszek, J. S. Francisco, and J. M. Anglada, Int. Rev. Phys. Chem. 30, 335 (2011). 10.1080/0144235X.2011.634128
8. W. J. Hamer and Y. C. Wu, J. Phys. Chem. Ref. Data 1, 1047 (1972). 10.1063/1.3253108
9. P. Debye and E. Huckel, Phys. Z. 24, 185 (1923).
10. G. Jones and M. Dole, J. Am. Chem. Soc. 51, 2950 (1929). 10.1021/ja01385a012
11. G. W. Stewart, Trans. Faraday Soc. 33, 238 (1937). 10.1039/tf9373300238
12. K. J. Tielrooij, N. Garcia-Araez, M. Bonn, and H. J. Bakker, Science 328, 1006 (2010). 10.1126/science.1183512
13. J. T. OBrien, J. S. Prell, M. F. Bush, and E. R. Williams, J. Am. Chem. Soc. 132, 8248 (2010). 10.1021/ja1024113
14. J. Holzmann, R. Ludwig, A. Geiger, and D. Paschek, Angew. Chem., Int. Ed. 46, 8907 (2007). 10.1002/anie.200702736
15. T. L. Beck, J. Phys. Chem. B 115, 9776 (2011). 10.1021/jp204883h
16. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 102, 4574 (1995). 10.1063/1.469505
17. C. D. Cappa, J. D. Smith, K. R. Wilson, B. M. Messer, M. K. Gilles, R. C. Cohen, and R. J. Saykally, J. Phys. Chem. B 109, 7046 (2005). 10.1021/jp0445324
18. L. A. Naslund, D. C. Edwards, P. Wernet, U. Bergmann, H. Ogasawara, L. G. M. Pettersson, S. Myneni, and A. Nilsson, J. Phys. Chem. A 109, 5995 (2005). 10.1021/jp050413s
19. A. W. Omta, M. F. Kropman, S. Woutersen, and H. J. Bakker, Science 301, 347 (2003). 10.1126/science.1084801
20. J. Smith, and P. Saykally, and R. Geissler, J. Am. Chem. Soc. 129, 13847 (2007). 10.1021/ja071933z
21. D. A. Schmidt, O. Birer, S. Funkner, B. P. Born, R. Gnanasekaran, G. W. Schwaab, D. M. Leitner, and M. Havenith, J. Am. Chem. Soc. 131, 18512 (2009). 10.1021/ja9083545
22. S. Funkner, G. Niehues, D. A. Schmidt, M. Heyden, G. Schwaab, K. M. Callahan, D. J. Tobias, and M. Havenith, J. Am. Chem. Soc. 134, 1030 (2012). 10.1021/ja207929u
23. J. L. Finney, D. T. Bowron, R. M. Daniel, P. Timmins, and M. A. Roberts, Biophys. Chem. 105, 391 (2003). 10.1016/S0301-4622(03)00104-2
24. P. Buchanan, N. Aldiwan, A. K. Soper, J. L. Creek, and C. A. Koh, Chem. Phys. Lett. 415, 89 (2005). 10.1016/j.cplett.2005.08.064
25. A. Soper and K. Weckstrom, Biophys. Chem. 124, 180 (2006). 10.1016/j.bpc.2006.04.009
26. R. Mancinelli, A. Botti, F. Bruni, M. A. Ricci, and A. K. Soper, Phys. Chem. Chem. Phys. 9, 2959 (2007). 10.1039/b701855j
27. J. Chandrasekhar and W. L. Jorgensen, J. Chem. Phys. 77, 5080 (1982). 10.1063/1.443682
28. I. Mayer, I. Lukovits, and T. Radnai, Chem. Phys. Lett. 188, 595 (1992). 10.1016/0009-2614(92)80872-9
29. S. B. Zhu and G. W. Robinson, J. Chem. Phys. 97, 4336 (1992). 10.1063/1.463903
30. A. Tongraar, K. R. Liedl, and B. M. Rode, J. Phys. Chem. A 102, 10340 (1998). 10.1021/jp982270y
31. J. Higo, M. Sasai, H. Shirai, H. Nakamura, and T. Kugimiya, Proc. Natl. Acad. Sci. U.S.A. 98, 5961 (2001). 10.1073/pnas.101516298
32. M. Carrillo-Tripp, H. Saint-Martin, and I. Ortega-Blake, J. Chem. Phys. 118, 7062 (2003). 10.1063/1.1559673
33. V. Vchirawongkwin, T. S. Hofer, B. R. Randolf, and B. M. Rode, J. Comput. Chem. 28, 1006 (2007). 10.1002/jcc.20583
34. G. Chopra and M. Levitt, Proc. Natl. Acad. Sci. U.S.A. 108, 14455 (2011). 10.1073/pnas.1110626108
35. I. I. Vaisman, F. K. Brown, and A. Tropsha, J. Phys. Chem. 98, 5559 (1994). 10.1021/j100072a025
36. N. Galamba, J. Phys. Chem. B 116, 5242 (2012). 10.1021/jp3014578
37. M. Mezei and D. L. Beveridge, J. Chem. Phys. 74, 622 (1981). 10.1063/1.440819
38. J. Chandrasekhar, D. C. Spellmeyer, and W. L. Jorgensen, J. Am. Chem. Soc. 106, 903 (1984). 10.1021/ja00316a012
39. S. Obst and H. Bradaczek, J. Phys. Chem. 100, 15677 (1996). 10.1021/jp961384b
40. J. A. White, E. Schwegler, G. Galli, and F. Gygi, J. Chem. Phys. 113, 4668 (2000). 10.1063/1.1288688
41. E. Guardia, J. Marti, L. Garcia-Tarres, and D. Laria, J. Mol. Liq. 117, 63 (2005). 10.1016/j.molliq.2004.08.004
42. E. Guardia, D. Laria, and J. Marti, J. Phys. Chem. B 110, 6332 (2006). 10.1021/jp056981p
43. H. J. Kulik, N. Marzari, A. A. Correa, D. Prendergast, E. Schwegler, and G. Galli, J. Phys. Chem. B 114, 9594 (2010). 10.1021/jp103526y
44. Q. Du, E. Freysz, and Y. R. Shen, Science 264, 826 (1994). 10.1126/science.264.5160.826
45. E. A. Raymond, T. L. Tarbuck, M. G. Brown, and G. L. Richmond, J. Phys. Chem. B 107, 546 (2003). 10.1021/jp021366w
46. C. S. Tian and Y. R. Shen, Chem. Phys. Lett. 470, 1 (2009). 10.1016/j.cplett.2009.01.016
47. I. V. Stiopkin, C. Weeraman, P. A. Pieniazek, F. Y. Shalhout, J. L. Skinner, and A. V. Benderskii, Nature (London) 474, 192 (2011). 10.1038/nature10173
48. S. Nihonyanagi, T. Ishiyama, T. Lee, S. Yamaguchi, M. Bonn, A. Morita, and T. Tahara, J. Am. Chem. Soc. 133, 16875 (2011). 10.1021/ja2053754
49. P. A. Pieniazek, C. J. Tainter, and J. L. Skinner, J. Chem. Phys. 135, 044701 (2011). 10.1063/1.3613623
50. I. F. W. Kuo, C. J. Mundy, B. L. Eggimann, M. J. McGrath, J. I. Siepmann, B. Chen, J. Vieceli, and D. J. Tobias, J. Phys. Chem. B 110, 3738 (2006). 10.1021/jp056330t
51. G. Murdachaew, C. J. Mundy, G. K. Schenter, T. Laino, and J. Hutter, J. Phys. Chem. A 115, 6046 (2011). 10.1021/jp110481m
52. T. D. Kuhne, T. A. Pascal, E. Kaxiras, and Y. Jung, J. Phys. Chem. Lett. 2, 105 (2011). 10.1021/jz101391r
53. M. D. Baer, C. J. Mundy, M. J. McGrath, I. F. W. Kuo, J. I. Siepmann, and D. J. Tobias, J. Chem. Phys. 135, 124712 (2011). 10.1063/1.3633239
54. D. Chakraborty and A. Chandra, Chem. Phys. 392, 96 (2012). 10.1016/j.chemphys.2011.10.025
55. Y. B. Fan and Y. Q. Gao, J. Phys. Chem. B 114, 4246 (2010). 10.1021/jp9086392
56. K. D. Collins, G. W. Neilson, and J. E. Enderby, Biophys. Chem. 128, 95 (2007). 10.1016/j.bpc.2007.03.009
57. D. Paschek and R. Ludwig, Angew. Chem. Int. Ed. 50, 352 (2011). 10.1002/anie.201004501
58. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993). 10.1063/1.465634
59. J. Aqvist, J. Phys. Chem. 94, 8021 (1990). 10.1021/j100384a009
60. T. Fox and P. A. Kollman, J. Phys. Chem. B 102, 8070 (1998). 10.1021/jp9717655
61. C. A. Gough, S. E. Debolt, and P. A. Kollman, J. Comput. Chem. 13, 963 (1992). 10.1002/jcc.540130806
62. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986). 10.1002/jcc.540070216
63. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
64. D. A. Case, T. A. Darden, T. E. Cheatham III, C. I. Simmerling, J. Wang, R. E. Duke, R. Luo, K. M. Merz, D. A. Pearlman, M. Crowley, R. C. Walker, W. Zhang, B. Wang, S. Hayik, A. Roitberg, G. Seabra, K. F. Wong, F. Paesani, X. Wu, S. Brozell, V. Tsui, H. Gohlke, L. Yang, C. Tan, J. Mongan, V. Hornak, G. Cui, P. Beroza, H. Mathews, D. C. Schafmeister, W. S. Ross, and P. A. Kollman, AMBER 9 (University of California, San Francisco, 2006).
65. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993). 10.1063/1.464397
66. T. Darden, D. Pearlman, and L. G. Pedersen, J. Chem. Phys. 109, 10921 (1998). 10.1063/1.477788
67. I. S. Joung and T. E. Cheatham, J. Phys. Chem. B 112, 9020 (2008). 10.1021/jp8001614
68. R. H. Henchman and S. J. Irudayam, J. Phys. Chem. B 114, 16792 (2010). 10.1021/jp105381s
69. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996). 10.1103/PhysRevLett.76.928
70. H. Ohtaki and T. Radnai, Chem. Rev. 93, 1157 (1993). 10.1021/cr00019a014
71. S. Swaminathan, S. W. Harrison, and D. L. Beveridge, J. Am. Chem. Soc. 100, 5705 (1978). 10.1021/ja00486a020
72. D. A. Zichi and P. J. Rossky, J. Chem. Phys. 83, 797 (1985). 10.1063/1.449495
73. K. A. Sharp and B. Madan, J. Phys. Chem. B 101, 4343 (1997). 10.1021/jp9702457
74. B. Hribar, N. T. Southall, V. Vlachy, and K. A. Dill, J. Am. Chem. Soc. 124, 12302 (2002). 10.1021/ja026014h
75. A. Grossfield, J. Chem. Phys. 122, 024506 (2005). 10.1063/1.1829036
76. D. L. Mobley, A. E. Barber, C. J. Fennell, and K. A. Dill, J. Phys. Chem. B 112, 2405 (2008). 10.1021/jp709958f
77. S. J. Irudayam and R. H. Henchman, Mol. Phys. 109, 37 (2011). 10.1080/00268976.2010.532162
78. I. A. Topol, G. J. Tawa, S. K. Burt, and A. A. Rashin, J. Chem. Phys. 111, 10998 (1999). 10.1063/1.480486
79. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Phys. Chem. 91, 4873 (1987). 10.1021/j100303a002
80. K. A. Motakabbir and M. L. Berkowitz, Chem. Phys. Lett. 176, 61 (1991). 10.1016/0009-2614(91)90010-7
81. C. D. Cappa, J. D. Smith, K. R. Wilson, and R. J. Saykally, J. Phys.: Condens. Matter 20, 205105 (2008). 10.1088/0953-8984/20/20/205105
82. C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984). 10.1063/1.447226
83. A. Morita and J. T. Hynes, Chem. Phys. 258, 371 (2000). 10.1016/S0301-0104(00)00127-0
84. Y. T. Wang, N. O. Hodas, Y. S. Jung, and R. A. Marcus, Phys. Chem. Chem. Phys. 13, 5388 (2011). 10.1039/c0cp02745f
85. A. Geiger, A. Rahman, and F. H. Stillinger, J. Chem. Phys. 70, 263 (1979). 10.1063/1.437241
86. R. Zangi and J. B. F. N. Engberts, J. Am. Chem. Soc. 127, 2272 (2005). 10.1021/ja044426f
87. V. Knecht, H. J. Risselada, A. E. Mark, and S. J. Marrink, J. Colloid Interface Sci. 318, 477 (2008). 10.1016/j.jcis.2007.10.035
88. S. J. Irudayam and R. H. Henchman, J. Phys.: Condens. Matter 22, 284108 (2010). 10.1088/0953-8984/22/28/284108
89. S. J. Irudayam, R. D. Plumb, and R. H. Henchman, Faraday Discuss. 45, 467 (2010). 10.1039/b907383c
90. W. M. Latimer, S. P. Pitzer, and C. M. Slansky, J. Chem. Phys. 7, 108 (1939). 10.1063/1.1750387
91. B. E. Conway, J. Solution Chem. 7, 721 (1978). 10.1007/BF00643580
92. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. 100, 1206 (1996). 10.1021/jp951011v
93. R. M. Lynden-Bell and J. C. Rasaiah, J. Chem. Phys. 107, 1981 (1997). 10.1063/1.474550
94. C. D. Cappa, J. D. Smith, B. M. Messer, R. C. Cohen, and R. J. Saykally, J. Phys. Chem. B 110, 5301 (2006). 10.1021/jp054699c
95. G. R. Desiraju, J. Chem. Soc., Chem. Commun. 1991, 426. 10.1039/c39910000426
96. L. Infantes, L. Fabian, and W. D. S. Motherwell, CrystEngComm 9, 65 (2007). 10.1039/b612529h
97. M. Born, Z. Phys. 1, 45 (1920). 10.1007/BF01881023
98. R. Schmid, A. M. Miah, and V. N. Sapunov, Phys. Chem. Chem. Phys. 2, 97 (2000). 10.1039/a907160a
99. J. A. V. Butler and W. S. Reid, J. Chem. Soc. 249, 1171 (1936). 10.1039/jr9360001171
100. I. M. Barclay and J. A. V. Butler, Trans. Faraday Soc. 34, 1445 (1938). 10.1039/tf9383401445
101. W. Blokzijl and J. B. F. N. Engberts, Angew. Chem. Int. Ed. 32, 1545 (1993). 10.1002/anie.199315451
102. Y. Marcus, J. Phys. Chem. B 113, 10285 (2009). 10.1021/jp9027244
103. I. Waluyo, C. C. Huang, D. Nordlund, T. M. Weiss, L. G. M. Pettersson, and A. Nilsson, J. Chem. Phys. 134, 224507 (2011). 10.1063/1.3597606
104. I. Waluyo, C. C. Huang, D. Nordlund, U. Bergmann, T. M. Weiss, L. G. M. Pettersson, and A. Nilsson, J. Chem. Phys. 134, 064513 (2011). 10.1063/1.3533958
105. F. H. Stillinger and A. Ben-Naim, J. Chem. Phys. 47, 4431 (1967). 10.1063/1.1701649
106. R. S. Taylor, L. X. Dang, and B. C. Garrett, J. Phys. Chem. 100, 11720 (1996). 10.1021/jp960615b
107. V. P. Sokhan and D. J. Tildesley, Mol. Phys. 92, 625 (1997). 10.1080/002689797169916
108. T. Ishiyama and A. Morita, J. Chem. Phys. 131, 244714 (2009). 10.1063/1.3279126
109. R. Vacha, O. Marsalek, A. P. Willard, D. J. Bonthuis, R. R. Netz, and P. Jungwirth, J. Phys. Chem. Lett. 3, 107 (2012). 10.1021/jz2014852
110. See supplementary material at http://dx.doi.org/10.1063/1.4735267 E-JCPSA6-137-011228 for the radial distribution functions and non-idealities for the larger boxes and artificial sodium ions.
111. Y. J. Zhang and P. S. Cremer, Ann. Rev. Phys. Chem. 61, 63 (2010). 10.1146/annurev.physchem.59.032607.093635