The behavior of NaOH at the air-water interface: A computational study

Journal of Chemical Physics

Volumn 133, Issue 2, 2010, Pages

  Wick, Collin D ^a   Dang, Liem X ^b  

^a LOUISIANA TECH UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AIR WATER INTERFACES; COMPUTATIONAL STUDIES; DIVIDING SURFACES; EXPERIMENTAL OBSERVATION; HYDROXIDE ANIONS; MOLECULAR DYNAMICS SIMULATIONS; MULTI STATE; NAOH SOLUTIONS; NEGATIVE CHARGE; SIMULATION RESULT; SODIUM IONS; SURFACE AFFINITY; SURFACE TENSION MEASUREMENTS; VALENCE BONDS;

AIR; COMPUTER CONTROL SYSTEMS; COMPUTER SIMULATION; DISSOCIATION; DYES; HYDROGEN; METAL IONS; MOLECULAR DYNAMICS; NEGATIVE IONS; OXYGEN; SURFACE TENSION;

PHASE INTERFACES;

HYDROXIDE; HYDROXIDE ION; SODIUM HYDROXIDE; WATER;

AIR; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION;

AIR; COMPUTER SIMULATION; HYDROXIDES; MODELS, CHEMICAL; MODELS, MOLECULAR; SODIUM HYDROXIDE; WATER;

EID: 77955753107     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3455332     Document Type: Article

References (73)

1. Y. Marcus, Ion Solvation (Wiley, New York, 1985).
2. M. K. Petersen, S. S. Iyengar, T. J. F. Day, and G. A. Voth, J. Phys. Chem. B JPCBFK 1089-5647 108, 14804 (2004). 10.1021/jp046716o
3. C. D. Wick and L. X. Dang, Chem. Phys. Lett. CHPLBC 0009-2614 458, 1 (2008). 10.1016/j.cplett.2008.03.097
4. V. Buch, A. Milet, R. Vacha, P. Jungwirth, and J. P. Devlin, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 104, 7342 (2007). 10.1073/pnas.0611285104 (Pubitemid 47185907)
5. T. L. Tarbuck, S. T. Ota, and G. L. Richmond, J. Am. Chem. Soc. JACSAT 0002-7863 128, 14519 (2006). 10.1021/ja063184b (Pubitemid 44749851)
6. P. B. Petersen and R. J. Saykally, J. Phys. Chem. B JPCBFK 1089-5647 109, 7976 (2005). 10.1021/jp044479j (Pubitemid 40644024)
7. C. D. Wick and L. X. Dang, J. Phys. Chem. A JPCAFH 1089-5639 113, 6356 (2009). 10.1021/jp900290y
8. C. J. Mundy, I. F. W. Kuo, M. E. Tuckerman, H. S. Lee, and D. J. Tobias, Chem. Phys. Lett. CHPLBC 0009-2614 481, 2 (2009). 10.1016/j.cplett.2009.09.003
9. K. N. Kudin and R. Car, J. Am. Chem. Soc. JACSAT 0002-7863 130, 3915 (2008). 10.1021/ja077205t (Pubitemid 351429857)
10. R. Zangi and J. B. F. N. Engberts, J. Am. Chem. Soc. JACSAT 0002-7863 127, 2272 (2005). 10.1021/ja044426f (Pubitemid 40270532)
11. R. Vácha, R. Zangi, J. B. F. N. Engberts, and P. Jungwirth, J. Phys. Chem. C JPCCCK 1932-7447 112, 7689 (2008). 10.1021/jp800888b
12. B. Winter, M. Faubel, R. Vácha, and P. Jungwirth, Chem. Phys. Lett. CHPLBC 0009-2614 474, 241 (2009). 10.1016/j.cplett.2009.04.053
13. P. B. Petersen and R. J. Saykally, Chem. Phys. Lett. CHPLBC 0009-2614 458, 255 (2008). 10.1016/j.cplett.2008.04.010
14. M. Mucha, T. Frigato, L. M. Levering, H. C. Allen, D. J. Tobias, L. X. Dang, and P. Jungwirth, J. Phys. Chem. B JPCBFK 1089-5647 109, 7617 (2005). 10.1021/jp0445730 (Pubitemid 40643977)
15. P. K. Weissenborn and R. J. Pugh, J. Colloid Interface Sci. JCISA5 0021-9797 184, 550 (1996). 10.1006/jcis.1996.0651 (Pubitemid 27061989)
16. P. Atkins and J. de Paula, Atkins' Physical Chemistry, 7th ed. (Oxford University Press, Oxford, 2002).
17. K. G. Marinova, R. G. Alargova, N. D. Denkov, O. D. Velev, D. N. Petsev, I. B. Ivanov, and R. P. Borwankar, Langmuir LANGD5 0743-7463 12, 2045 (1996). 10.1021/la950928i
18. J. K. Beattie and A. M. Djerdjev, Angew. Chem., Int. Ed. ACIEF5 1433-7851 43, 3568 (2004). 10.1002/anie.200453916 (Pubitemid 39257538)
19. M. Takahashi, J. Phys. Chem. B JPCBFK 1089-5647 109, 21858 (2005). 10.1021/jp0445270 (Pubitemid 41784819)
20. T. W. Healy and D. W. Fuerstenau, J. Colloid Interface Sci. JCISA5 0021-9797 309, 183 (2007). 10.1016/j.jcis.2007.01.048 (Pubitemid 46440963)
21. P. Saulnier, P. Bouriat, G. Morel, J. Lachaise, and A. Graciaa, J. Colloid Interface Sci. JCISA5 0021-9797 200, 81 (1998). 10.1006/jcis.1997.5361 (Pubitemid 28384268)
22. J. K. Beattie, A. M. Djerdjev, and G. G. Warr, Faraday Discuss. FDISE6 0301-7249 141, 31 (2008). 10.1039/b805266b
23. D. Ardura and D. J. Donaldson, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 857 (2009). 10.1039/b812070f
24. S. Wang, R. Bianco, and J. T. Hynes, J. Phys. Chem. A JPCAFH 1089-5639 113, 1295 (2009). 10.1021/jp808533y
25. K. Schweighofer and I. Benjamin, J. Chem. Phys. JCPSA6 0021-9606 112, 1474 (2000). 10.1063/1.480713
26. N. Winter and I. Benjamin, J. Chem. Phys. JCPSA6 0021-9606 121, 2253 (2004). 10.1063/1.1765093
27. P. Jungwirth and D. J. Tobias, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 106, 1259 (2006). 10.1021/cr0403741 (Pubitemid 43676510)
28. P. Jungwirth and D. J. Tobias, J. Phys. Chem. B JPCBFK 1089-5647 106, 6361 (2002). 10.1021/jp020242g (Pubitemid 35281769)
29. T. M. Chang and L. X. Dang, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 106, 1305 (2006). 10.1021/cr0403640 (Pubitemid 43676511)
30. C. D. Wick, I. F. W. Kuo, C. J. Mundy, and L. X. Dang, J. Chem. Theory Comput. JCTCCE 1549-9618 3, 2002 (2007). 10.1021/ct700098z
31. C. D. Wick, J. Phys. Chem. C JPCCCK 1932-7447 113, 2497 (2009). 10.1021/jp807901j
32. C. D. Wick and L. X. Dang, J. Chem. Phys. JCPSA6 0021-9606 132, 044702 (2010). 10.1063/1.3299279
33. J. R. Pliego, Jr. and J. M. Riveros, J. Chem. Phys. JCPSA6 0021-9606 112, 4045 (2000). 10.1063/1.480954
34. N. Agmon, Chem. Phys. Lett. CHPLBC 0009-2614 319, 247 (2000). 10.1016/S0009-2614(00)00136-6
35. M. E. Tuckerman, D. Marx, and M. Parrinello, Nature (London) NATUAS 0028-0836 417, 925 (2002). 10.1038/nature00797 (Pubitemid 34716864)
36. B. Chen, J. M. Park, I. Ivanov, G. Tabacchi, M. L. Klein, and M. Parrinello, J. Am. Chem. Soc. JACSAT 0002-7863 124, 8534 (2002). 10.1021/ja020350g (Pubitemid 34791016)
37. D. Asthagiri, L. R. Pratt, J. D. Kress, and M. A. Gomez, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 101, 7229 (2004). 10.1073/pnas.0401696101 (Pubitemid 38638015)
38. U. W. Schmitt and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 111, 9361 (1999). 10.1063/1.480032
39. T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 117, 5839 (2002). 10.1063/1.1497157 (Pubitemid 35170685)
40. G. A. Voth, Acc. Chem. Res. ACHRE4 0001-4842 39, 143 (2006). 10.1021/ar0402098
41. J. M. J. Swanson, C. M. Maupin, H. Chen, M. K. Petersen, J. Xu, Y. Wu, and G. A. Voth, J. Phys. Chem. B JPCBFK 1089-5647 111, 4300 (2007). 10.1021/jp070104x (Pubitemid 46787622)
42. Y. Wu, H. Chen, F. Wang, F. Paesani, and G. A. Voth, J. Phys. Chem. B JPCBFK 1089-5647 112, 467 (2008). 10.1021/jp076658h (Pubitemid 351184621)
43. G. Brancato and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 122, 224507 (2005).
44. B. T. Thole, Chem. Phys. CMPHC2 0301-0104 59, 341 (1981). 10.1016/0301-0104(81)85176-2
45. M. Masia, M. Probst, and R. Rey, J. Chem. Phys. JCPSA6 0021-9606 123, 164505 (2005). 10.1063/1.2075107 (Pubitemid 41527653)
46. M. Masia, J. Chem. Phys. JCPSA6 0021-9606 128, 184107 (2008). 10.1063/1.2919161 (Pubitemid 351707229)
47. E. Gùrdia, I. Skarmoutsos, and M. Masia, J. Chem. Theory Comput. JCTCCE 1549-9618 5, 1449 (2009). 10.1021/ct900096n
48. G. D. Mahan, Phys. Rev. A PLRAAN 1050-2947 22, 1780 (1980). 10.1103/PhysRevA.22.1780
49. A. Kumar, M. Park, J. Y. Huh, H. M. Lee, and K. S. Kim, J. Phys. Chem. A JPCAFH 1089-5639 110, 12484 (2006). 10.1021/jp063726b (Pubitemid 44787519)
50. R. A. Kendall, E. Apra, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. L. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and A. T. Wong, Comput. Phys. Commun. CPHCBZ 0010-4655 128, 260 (2000). 10.1016/S0010-4655(00)00065-5
51. R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, F. De Jong, S. Hirata, M. T. Hackler, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, J. Jaffe, B. Johnson, J. L. Ju, R. A. Kendall, R. Kobayashi, R. Hutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, K. Wolinski, A. T. Wong, and Z. Zhang, NWCHEM, a computational Chemistry Package for Parallel Computers, Version 4.1, 2002.
52. B. C. Garrett, G. K. Schenter, and A. Morita, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 106, 1355 (2006). 10.1021/cr040370w (Pubitemid 43676513)
53. H. J. C. Berendsen, J. P. M. Postma, W. F. Vangunsteren, A. Dinola, and J. R. Haak, J. Chem. Phys. JCPSA6 0021-9606 81, 3684 (1984). 10.1063/1.448118
54. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. JCPSA6 0021-9606 103, 8577 (1995). 10.1063/1.470117
55. D. A. Case, T. E. Darden, T. E. Cheatham III, C. L. Simmerling, J. Wang, R. E. Duke, K. M. Luo, M. Crowley, W. S. Ross, R. C. Walker, W. Zhang, D. A. Merz, B. S. Wang, S. Hayik, A. Roitberg, G. Seabra, K. F. Wong, F. Paesani, J. Vanicek, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, L. Yang, C. Tan, J. Mongan, V. Hornak, G. Cui, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, and P. A. Kollman, University of California, San Francisco, 2008.
56. G. M. Torrie and J. P. Valleau, J. Comput. Phys. JCTPAH 0021-9991 23, 187 (1977). 10.1016/0021-9991(77)90121-8
57. T. Megyes, S. Bálint, T. Grósz, T. Radnai, I. Bakó, and P. Sipos, J. Chem. Phys. JCPSA6 0021-9606 128, 044501 (2008). 10.1063/1.2821956 (Pubitemid 351191617)
58. M. E. Tuckerman, A. Chandra, and D. Marx, Acc. Chem. Res. ACHRE4 0001-4842 39, 151 (2006). 10.1021/ar040207n
59. D. Marx, A. Chandra, and M. E. Tuckerman, Chem. Rev. CHREAY 0009-2665 110, 2174 (2010).
60. O. T. Cummings and C. D. Wick (in preparation).
61. C. J. Mundy, I. F. W. Kuo, M. Tuckerman, H. S. Lee, and D. J. Tobias Chem. Phys. Lett. CHPLBC 481, 2 (2009). 10.1063/1.453923
62. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. JCPSA6 0021-9606 88, 3281 (1988). 10.1063/1.453923
63. V. P. Sokhan and D. J. Tildesley, Mol. Phys. MOPHAM 0026-8976 92, 625 (1997). 10.1080/002689797169916
64. C. D. Wick and L. X. Dang, J. Phys. Chem. B JPCBFK 1089-5647 110, 6824 (2006). 10.1021/jp055427c (Pubitemid 43672153)
65. C. D. Wick, L. X. Dang, and P. Jungwirth, J. Chem. Phys. JCPSA6 0021-9606 125, 024706 (2006). 10.1063/1.2218840 (Pubitemid 44079153)
66. L. X. Dang and T. M. Chang, J. Phys. Chem. B JPCBFK 1089-5647 106, 235 (2002). 10.1021/jp011853w (Pubitemid 35281711)
67. M. Magini, in Ions and Molecules in Solution, edited by, N. Tanaka, H. Ohtaki, and, R. Tamamushi, (Elsevier, Amsterdam, 1983), p. 97.
68. H. L. Friedman and C. V. Krischnan, in Water: A Comprehensive Treatise, edited by, F. Franks, (Plenum, New York, 1973), Vol. 1, p. 6.
69. G. Lamoureux and B. Roux, J. Phys. Chem. B JPCBFK 1089-5647 110, 3308 (2006). 10.1021/jp056043p
70. J. Kim, H. M. Lee, S. B. Suh, D. Majumdar, and K. S. Kim, J. Chem. Phys. JCPSA6 0021-9606 113, 5259 (2000). 10.1063/1.1290016
71. D. E. Jensen, J. Phys. Chem. JPCHAX 0022-3654 74, 207 (1970). 10.1021/j100696a038
72. J. R. Smith, J. B. Kim, and W. C. Lineberger, Phys. Rev. A PLRAAN 1050-2947 55, 2036 (1997). 10.1103/PhysRevA.55.2036
73. See: webbook.nist.gov for NIST Chemistry Webbook, 2009.