Structure and vibrational spectroscopy of salt water/air interfaces: Predictions from classical molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 109, Issue 16, 2005, Pages 7934-7940

  Brown, Eric C ^a   Mucha, Martin ^b   Jungwirth, Pavel ^b   Tobias, Douglas J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC IONS; GIBBS REACTIONS; SUN FREQUENCY GENERATION (SFG); VIBRATIONAL SPECTROSCOPY;

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; SALTS; SURFACE PHENOMENA; SURFACE STRUCTURE;

INTERFACES (MATERIALS);

INORGANIC SALT; WATER;

AIR; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; SOLUTION AND SOLUBILITY; SPECTROSCOPY;

AIR; COMPUTER SIMULATION; MODELS, CHEMICAL; SALTS; SOLUTIONS; SPECTRUM ANALYSIS; WATER;

EID: 18444387121     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0450336     Document Type: Article

References (49)

1. Finlayson-Pitts, B. J.; Pitts, J. N. Chemistry of the Upper and Lower Atmosphere; Academic Press: San Diego, 2000.
2. Knipping, E. M.; Lakin, M. J.; Foster, K. L.; Jungwirth, P.; Tobias, D. J.; Gerber, R. B.; Dabdub, D.; Finlayson-Pitts, B. J. Science 2000, 288, 301.
3. Jungwirth, P.; Tobias, D. J. J. Phys. Chem. B 2002, 106, 6361.
4. Jungwirth, P.; Tobias, D. J. J. Phys. Chem. B 2001, 105, 10468.
5. Dang, L. X. J. Phys. Chem. B 2002, 106, 10388.
6. Dang, L. X.; Chang, T. M. J. Phys. Chem. B 2002, 106, 235.
7. Laskin, A.; Gaspar, D. J.; Wang, W.; Hunt, S. W.; Cowin, J. P.; Colson, S. D.; Finlayson-Pitts, B. J. Science 2003, 301, 340.
8. Defay, R.; Prigogine, I.; Bellemans, A. Surface Tension and Adsorption; Longmans Green: London, 1966.
9. Washburn, E. W. International Critical Tables; McGraw-Hill: New York, 1928; Vol. IV.
10. Vrbka, L.; Mucha, M.; Minofar, B.; Jungwirth, P.; Brown, E. C.; Tobias, D. J. Curr. Opin. Colloid Interface Sci. 2004, 9, 67.
11. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: Oxford, 1995.
12. Shen, Y. R. In Proceedings of the International School of Physics "Enrico Fermi"; Hansch, T.; Ingusio, M., Eds.; North-Holland: Amsterdam, 1994; Vol. 120.
13. Eisenthal, K. B. Chem. Rev. 1996, 96, 1343.
14. Richmond, G. L. Chem. Rev. 2002, 102, 2693.
15. Liu, D.; Ma, G.; Levering, L. M.; Allen, H. C. J. Phys. Chem. B 2004, 108, 2252.
16. Raymond, E. A.; Richmond, G. L. J. Phys. Chem. B 2004, 108, 5051.
17. Pouthier, V.; Hoang, P. N. M.; Girardet, C. J. Chem. Phys. 1999, 110, 6963.
18. Monta, A.; Hynes, J. T. Chem. Phys. 2000, 258, 371.
19. Brown, M. G.; Walker, D. S.; Raymond, E. A.; Richmond, G. J. Phys. Chem. B 2003, 107, 237.
20. Perry, A.; Ahlborn, H.; Space, B.; Moore, P. J. Chem. Phys. 2003, 118, 8411.
21. Morita, A.; Hynes, J. T. J. Phys. Chem. B 2002, 106, 673.
22. Ferguson, D. M. J. Comput. Chem. 1995, 15, 501.
23. Markovich, G.; Perera, L.; Berkowitz, M. L.; Cheshnovsky, O. J. J. Chem. Phys. 1996, 105, 2675.
24. Case, D. A. et al. AMBER, version 7; University of California: San Francisco, 2002.
25. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Petersen, L. G. J. Chem. Phys. 1995, 103, 8577.
26. Jungwirth, P.; Tobias, D. J. J. Phys. Chem. B 2000, 104, 7702.
27. Thole, B. T. Chem. Phys. 1981, 59, 341.
28. van Duijnen, P. T.; Swart, M. J. Phys. Chem. A 1998, 102, 2399.
29. Applequist, J.; Cari, J. R.; Fung, K.-K. J. Am. Chem. Soc. 1972, 94, 2952.
30. Silberberg, L. Philos. Mag. 1917, 33, 521.
31. van der Vorst, H. A.; Vuik, C. Numer. Linear Algebra Appl. 1994, 1, 369.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
34. Kendall, R.; T.H. Dunning, J.; Harrison, R. J. Chem. Phys. 1992, 96, 6796.
35. Dunning, T. H. J. Chem. Phys. 1994, 100, 2975.
36. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U. S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C., Pople, J. A. Gaussian 03, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
38. Denbigh, K. G. Trans. Faraday Soc. 1940, 36, 936.
39. LeFevre, C. G.; LeFevre, R. J. W. Rev. Pure Appl. Chem. 1955, 5, 261.
40. Miller, K. J. J. Am. Chem. Soc. 1990, 112, 8543.
41. Clough, S. A.; Beers, Y.; Klein, G. P.; Rothman, L. S. J. Chem. Phys. 1973, 59, 2254.
42. Silvestrelli, P. L.; Parrinelio, M. Phys. Rev. Lett. 1999, 82, 3308.
43. Press, W. H.; Teukolsky, S. A.; Flannery, B. P.; Vetterling, W. T. Numerical Recipes in Fortran: The Art of Scientific Computing; Cambridge University Press: New York, 1992.
44. Gordon, R. G. Adv. Magn. Reson. 1968, 3, 1.
45. Benjamin, I. Phys. Rev. Lett. 1994, 73, 2083.
46. Benjamin, I. Chem. Rev. 1996, 96, 1449.
47. Wei, X.; Shen, Y. R. Phys. Rev. Lett. 2001, 86, 4799.
48. Devlin, J. P.; Joyce, C.; Buch, V. J. Phys. Chem. A 2000, 104, 1974.
49. Shen, Y. R. Sum-frequency vibrational spectroscopy of water/quartz interfaces: Crystalline vs. fused quartz. In Abstracts of Papers, 227th National Meeting of the American Chemical Society, Anaheim, CA, March 28-April 1, 2004; American Chemical Society: Washington, DC, 2004.