Water interfaces, solvation, and spectroscopy

Annual Review of Physical Chemistry

Volumn 64, Issue , 2013, Pages 317-337

  Geissler, Phillip L ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Interfaces; Ion solvation; Isosbestic behavior; Liquid water; Vibrational spectroscopy

Indexed keywords

AIR; HYDROGEN BONDS; PHASE INTERFACES; STATISTICAL MECHANICS; VIBRATIONAL SPECTROSCOPY;

AQUEOUS SYSTEM; IONS SOLVATION; ISOSBESTIC BEHAVIOR; LIQUID WATER; MOLECULAR ARRANGEMENTS; MOLECULAR CONSTITUENTS; SIMPLE++; TIME-SCALES; WATER INTERFACE; WATER SPECTROSCOPY;

SOLVATION;

EID: 84875997792     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-physchem-040412-110153     Document Type: Article

References (115)

1. Rahman A, Stillinger FH. 1971. Molecular dynamics study of liquid water. J. Chem. Phys. 55:3336-59
2. Wernet P, Nordlund D, Bergmann U, Cavalleri M, Odelius M, et al. 2004. The structure of the first coordination shell in liquid water. Science 304:995-99
3. Clark GNI, Cappa CD, Smith JD, Saykally RJ, Head-Gordon T. 2010. The structure of ambient water. Mol. Phys. 108:1415-33
4. Molinero V, Moore EB. 2009. Water modeled as an intermediate element between carbon and silicon. J. Phys. Chem. B 113:4008-16
5. Giovambattista N, Debenedetti PG, Rossky PJ. 2007. Hydration behavior under confinement by nanoscale surfaces with patterned hydrophobicity and hydrophilicity. J. Phys. Chem. C 111:1323-32
6. Patel AJ, Varilly P, Chandler D. 2010. Fluctuations of water near extended hydrophobic and hydrophilic surfaces. J. Phys. Chem. B 114:1632-37
7. Rasaiah JC, Garde S, Hummer G. 2008. Water in nonpolar confinement: from nanotubes to proteins and beyond. Annu. Rev. Phys. Chem. 59:713-40
8. Geissler PL, Chandler D. 2000. Importance sampling and theory of nonequilibrium solvation dynamics in water. J. Chem. Phys. 113:9759-65
9. Hummer G, Garde S, Garcia AE, Pohorille A, Pratt LR. 1996. An information theory model of hydrophobic interactions. Proc. Natl. Acad. Sci. USA 93:8951-55
10. Pratt LR, Chandler D. 1977. Theory of the hydrophobic effect. J. Chem. Phys. 67:3683-704
11. Chandler D. 1993. Gaussian field model of fluids with an application to polymeric fluids. Phys. Rev. E 48:2898-905
12. Song XY, Chandler D,Marcus RA. 1996. Gaussian field model of dielectric solvation dynamics. J. Phys. Chem. 100:11954-59
13. Lum K, Chandler D, Weeks JD. 1999. Hydrophobicity at small and large length scales. J. Phys. Chem. B 103:4570-77
14. Wallqvist A, Berne BJ. 1995. Computer simulation of hydrophobic hydration forces on stacked plates at short range. J. Phys. Chem. 99:2893-99
15. Skinner JL, Auer BM, Lin YS. 2009. Vibrational line shapes, spectral diffusion, and hydrogen bonding in liquid water. Adv. Chem. Phys. 142:59-103
16. Badger RM. 1940. The relation between the energy of a hydrogen bond and the frequencies of the O-H bands. J. Chem. Phys. 8:288-89
17. Nakamoto K, Margoshes M, Rundle RE. 1955. Stretching frequencies as a function of distances in hydrogen bonds. J. Am. Chem. Soc. 77:6480-86
18. Novak A. 1974. Hydrogen bonding in solids: correlation of spectroscopic and crystallographic data. In Structure and Bonding, ed. JD Dunitz, 18:177-216. New York: Springer-Verlag
19. Green JL, Lacey AR, Sceats MG. 1986. Spectroscopic evidence for spatial correlations of hydrogen bonds in liquid water. J. Phys. Chem. 90:3958-64
20. Hare DE, Sorensen CM. 1992. Interoscillator coupling effects on the OH stretching band of liquid water. J. Chem. Phys. 96:13-22
21. Falk M, Ford TA. 1966. Infrared spectrum and structure of liquid water. Can. J. Chem. 44:1699-707
22. Belch AC, Rice SA. 1983. The OH stretching spectrum of liquid water: A random network model interpretation. J. Chem. Phys. 78:4817-23
23. Rice SA, Bergren MS, Belch AC, Nielson G. 1983. A theoretical analysis of the OH stretching spectra of ice Ih, liquid water, and amorphous solid water. J. Phys. Chem. 87:4295-308
24. Wall TT, Hornig DF. 1965. Raman intensities of HDO and structure in liquid water. J. Chem. Phys. 43:2079-87
25. Auer BM, Skinner JL. 2008. IR and Raman spectra of liquid water: theory and interpretation. J. Chem. Phys. 128:224511
26. Mukamel S. 1995. Principles of Nonlinear Optical Spectroscopy. New York: Oxford Univ. Press
27. OxtobyDW,Levesque D, Weis JJ. 1978. Molecular dynamics simulation of dephasing in liquid nitrogen. J. Chem. Phys. 68:5528-33
28. Levesque D, Weis JJ, OxtobyDW.1980. Molecular dynamics simulation of dephasing in liquid nitrogen. II. Effect of the pair potential on dephasing. J. Chem. Phys. 72:2744-49
29. Lawrence CP, Skinner JL. 2002. Vibrational spectroscopy of HOD in liquid D2O. II. Infrared line shapes and vibrational Stokes shift. J. Chem. Phys. 117:8847-54
30. Corcelli SA, Lawrence CP, Skinner JL. 2004. Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O. J. Chem. Phys. 120:8107-17
31. Stephens MD, Saven JG, Skinner JL. 1997. Molecular theory of electronic spectroscopy in nonpolar fluids: ultrafast solvation dynamics and absorption and emission line shapes. J. Chem. Phys. 106:2129-44
32. Saven JG, Skinner JL. 1993. A molecular theory of the line shape: inhomogeneous and homogeneous electronic spectra of dilute chromophores in nonpolar fluids. J. Chem. Phys. 99:4391-402
33. Everitt KF, Skinner JL. 2001. IsotropicRaman line shapes ofN2 andO2 along their liquid-gas coexistence lines. J. Chem. Phys. 115:8531-39
34. Corcelli SA, Skinner JL. 2005. Infrared and Raman line shapes of dilute HOD in liquid H2O andD2O from 10 to 90C. J. Phys. Chem. A 109:6154-65
35. Auer B, Kumar R, Schmidt JR, Skinner JL. 2007. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O. Proc. Natl. Acad. Sci. USA 104:14215-20
36. Loparo JJ, Roberts ST, Nicodemus RA, Tokmakoff A. 2007. Variation of the transition dipole moment across the OH stretching band of water. Chem. Phys. 341:218-29
37. Harder E, Eaves JD, Tokmakoff A, Berne BJ. 2005. Polarizable molecules in the vibrational spectroscopy of water. Proc. Natl. Acad. Sci. USA 102:11611-16
38. Paesani F, Xantheas SS, Voth GA. 2009. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. J. Phys. Chem. B 113:13118- 30
39. Moller KB, Rey R, Hynes JT. 2004. Hydrogen bond dynamics in water and ultrafast infrared spectroscopy: A theoretical study. J. Phys. Chem. A 108:1275-89
40. Hayashi T, Jansen TL, Zhuang W, Mukamel S. 2005. Collective solvent coordinates for the infrared spectrum of HOD in D2O based on an ab initio electrostatic map. J. Phys. Chem. A 109:64-82
41. Eaves JD, Tokmakoff A, Geissler PL. 2005. Electric field fluctuations drive vibrational dephasing in water. J. Phys. Chem. A 109:9424-36
42. Smith JD, Saykally RJ, Geissler PL. 2007. The effects of dissolved halide anions on hydrogen bonding in liquid water. J. Am. Chem. Soc. 129:13847-56
43. Sadlej J, Buch V, Kazimirski JK, Buck U. 1999. Theoretical study of structure and spectra of cage clusters (H2O)n, n = 7-10. J. Phys. Chem. A 103:4933-47
44. Kubo R, Toda M, Hashitsume N. 1995. Statistical Physics II: Nonequilibrium StatisticalMechanics. Springer Ser. Solid-State Sci. New York: Springer
45. Smith JD, Cappa CD, Wilson KR, Cohen RC, Geissler PL, Saykally RJ. 2005. Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water. Proc. Natl. Acad. Sci. USA 102:14171-74
46. Rey R, Moller KB, Hynes JT. 2002. Hydrogen bond dynamics in water and ultrafast infrared spectroscopy. J. Phys. Chem. A 106:11993-96
47. Lawrence CP, Skinner JL. 2003. Vibrational spectroscopy ofHODin liquidD2O. III. Spectral diffusion, and hydrogen-bonding and rotational dynamics. J. Chem. Phys. 118:264-72
48. Madden P, Kivelson D. 1984. A consistent molecular treatment of dielectric phenomena. Adv. Chem. Phys. 56:467-566
49. Kuharski RA, Bader JS,ChandlerD, Sprik M, KleinML, Impey RW. 1988. Molecular model for aqueous ferrous-ferric electron transfer. J. Chem. Phys. 89:3248-57
50. Terpstra P, Combes D, Zwick A. 1990. Effect of salts on dynamics of water: A Raman spectroscopy study. J. Chem. Phys. 92:65-70
51. Schultz JW, Hornig DF. 1961. The effect of dissolved alkali halides on the Raman spectrum of water. J. Phys. Chem. 65:2131-38
52. FischerWB, Fedorowicz A, Koll A. 2001. Structured water around ions: FTIR difference spectroscopy and quantum-mechanical calculations. Phys. Chem. Chem. Phys. 3:4228-34
53. Walrafen GE. 2005. New Raman method for aqueous solutions: ξ-function dispersion evidence for strong F-water H-bonds in aqueous CsF and KF solutions. J. Chem. Phys. 123:074506
54. Nickolov ZS, Miller JD. 2005. Water structure in aqueous solutions of alkali halide salts: FTIR spectroscopy of the OD stretching band. J. Colloid Interface Sci. 287:572-80
55. Dillon SR, Dougherty RC. 2002. Raman studies of the solution structure of univalent electrolytes in water. J. Phys. Chem. A 106:7647-50
56. Senior WA, Verrall RE. 1969. Spectroscopic evidence for the mixture model in HOD solutions. J. Phys. Chem. 73:4242-49
57. D'Arrigo G, Maisano G,Mallamace F, Migliardo P, Wanderlingh F. 1981. Raman scattering and structure of normal and supercooled water. J. Chem. Phys. 75:4264-70
58. Walrafen GE, Hokmabadi MS, Yang WH. 1986. Raman isosbestic points from liquid water. J. Chem. Phys. 85:6964-69
59. Hare DE, Sorensen CM. 1990. Raman spectroscopic study of dilute HOD in liquid H2O in the temperature range 31.5 to 160C. J. Chem. Phys. 93:6954-61
60. Geissler PL. 2005. Temperature dependence of inhomogeneous broadening: on the meaning of isosbestic points. J. Am. Chem. Soc. 127:14930-35
61. Fecko CJ, Eaves JD, Loparo JJ, Tokmakoff A, Geissler PL. 2003. Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water. Science 301:1698-702
62. Asbury JB, Steinel T, Kwak K, Corcelli SA, Lawrence CP, et al. 2004. Dynamics of water probed with vibrational echo correlation spectroscopy. J. Chem. Phys. 121:12431-46
63. Asbury JB, Steinel T, Stromberg C, Corcelli SA, Lawrence CP, et al. 2004. Water dynamics: vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations. J. Phys. Chem. A 108:1107-19
64. Nibbering ETJ, Elsaesser T. 2004. Ultrafast vibrational dynamics of hydrogen bonds in the condensed phase. Chem. Rev. 104:1887-914
65. Steinel T, Asbury JB, Corcelli SA, Lawrence CP, Skinner JL, Fayer MD. 2004. Water dynamics: dependence on local structure probed with vibrational echo correlation spectroscopy. Chem. Phys. Lett. 386:295-300
66. Eaves JD, Loparo JJ, Fecko CJ, Roberts ST, Tokmakoff A, Geissler PL. 2005. Hydrogen bonds in liquid water are broken only fleetingly. Proc. Natl. Acad. Sci. USA 102:13019-22
67. Hamm P. 2006. Three-dimensional-IR spectroscopy: beyond the two-point frequency fluctuation correlation function. J. Chem. Phys. 124:124506
68. Loparo JJ, Roberts ST, Tokmakoff A. 2006. Multidimensional infrared spectroscopy of water. I. Vibrational dynamics in two-dimensional IR line shapes. J. Chem. Phys. 125:194521
69. Loring RF, Mukamel S. 1985. Unified theory of photon echoes: The passage from inhomogeneous to homogeneous line broadening. Chem. Phys. Lett. 114:426-29
70. Suarez A, Silbey R. 1994. Low-temperature dynamics in glasses and the stochastic sudden-jump model. Chem. Phys. Lett. 218:445-53
71. Everitt KF, Geva E, Skinner JL. 2001. Determining the solvation correlation function from three-pulse photon echoes in liquids. J. Chem. Phys. 114:1326-35
72. Piryatinski A, Lawrence CP, Skinner JL. 2003. Vibrational spectroscopy of HOD in liquid D2O. V. Infrared three-pulse photon echoes. J. Chem. Phys. 118:9672-79
73. Hirata F, Rossky PJ. 1981. A realization of "V structure" in liquid water. J. Chem. Phys. 74:6867-74
74. Stillinger FH. 1973. Structure in aqueous solutions of nonpolar solutes from the standpoint of scaledparticle theory. J. Solut. Chem. 2:141-58
75. Sokhan VP, Tildesley DJ. 1997. The free surface of water: molecular orientation, surface potential and nonlinear susceptibility. Mol. Phys. 92:625-40
76. Noah-Vanhoucke J, Smith JD, Geissler PL. 2009. Toward a simple molecular understanding of sum frequency generation at air-water interfaces. J. Phys. Chem. B 113:4065-74
77. Petersen PB, Saykally RJ. 2006. On the nature of ions at the liquid water surface. Annu. Rev. Phys. Chem. 57:333-64
78. Jungwirth P, Tobias DJ. 2006. Specific ion effects at the air/water interface. Chem. Rev. 106:1259-81
79. Jungwirth P, Tobias DJ. 2002. Ions at the air/water interface. J. Phys. Chem. B 106:6361-73
80. Jackson JD. 1999. Classical Electrodynamics. New York:Wiley. 3rd ed.
81. Onsager L, Samaras NNT. 1934. The surface tension of Debye-Hückel electrolytes. J. Chem. Phys. 2:528-36
82. Markin VS, Volkov AG. 2002. Quantitative theory of surface tension and surface potential of aqueous solutions of electrolytes. J. Phys. Chem. B 106:11810-17
83. Lynden-Bell RM, Rasaiah JC. 1997. From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes. J. Chem. Phys. 107:1981-91
84. Huang DM, Geissler PL, Chandler D. 2001. Scaling of hydrophobic solvation free energies. J. Phys. Chem. B 105:6704-9
85. Caleman C, Hub JS, van Maaren PJ, van der Spoel D. 2011. Atomistic simulation of ion solvation in water explains surface preference of halides. Proc. Natl. Acad. Sci. USA 108:6838-42
86. Otten DE, Shaffer PR, Geissler PL, Saykally RJ. 2012. Elucidating the mechanism of selective ion adsorption to the liquid water surface. Proc. Natl. Acad. Sci. USA 109:701-5
87. Levin Y. 2009. Polarizable ions at interfaces. Phys. Rev. Lett. 102:147803
88. Levin Y, dos Santos AP, Diehl A. 2009. Ions at the air-water interface: an end to a hundred-year-old mystery? Phys. Rev. Lett. 103:257802
89. Noah-Vanhoucke J, Geissler PL. 2009. On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors. Proc. Natl. Acad. Sci. USA 106:15125-30
90. Song XY, Chandler D. 1998. Dielectric solvation dynamics of molecules of arbitrary shape and charge distribution. J. Chem. Phys. 108:2594-600
91. Weeks JD. 1977. Structure and thermodynamics of the liquid-vapor interface. J. Chem. Phys. 67:3106-21
92. Vaikuntanathan S, Shaffer PR,Geissler PL. 2013. Adsorption of solutes at liquid-vapor interfaces: insights from lattice gas models. Faraday Discuss. 160:63-74
93. Zhu XD, Suhr H, Shen YR. 1987. Surface vibrational spectroscopy by infrared-visible sum frequency generation. Phys. Rev. B 35:3047-50
94. Du Q, Superfine R, Freysz E, Shen YR. 1993. Vibrational spectroscopy of water at the vapor/water interface. Phys. Rev. Lett. 70:2313-16
95. Shen YR, Ostroverkhov V. 2006. Sum-frequency vibrational spectroscopy on water interfaces: polar orientation of water molecules at interfaces. Chem. Rev. 106:1140-54
96. Walker DS, Richmond GL. 2007. Understanding the effects of hydrogen bonding at the vapor-water interface: vibrational sum frequency spectroscopy ofH2O/HOD/D2Omixtures studied usingmolecular dynamics simulations. J. Phys. Chem. C 111:8321-30
97. Sovago M, Campen RK,Wurpel GWH, Muller M, Bakker HJ, Bonn M. 2008. Vibrational response of hydrogen-bonded interfacial water is dominated by intramolecular coupling. Phys. Rev. Lett. 100:173901
98. Nihonyanagi S, Ishiyama T, Lee T, Yamaguchi S, Bonn M, et al. 2011. Unified molecular view of the air/water interface based on experimental and theoretical χ(2) spectra of an isotopically diluted water surface. J. Am. Chem. Soc. 133:16875-80
99. Morita A, Hynes JT. 2000. A theoretical analysis of the sum frequency generation spectrum of the water surface. Chem. Phys. 258:371-90
100. Morita A, Hynes JT. 2002. A theoretical analysis of the sum frequency generation spectrum of the water surface. II. Time-dependent approach. J. Phys. Chem. B 106:673-85
101. Noah-Vanhoucke J, Smith JD, Geissler PL. 2009. Statistical mechanics of sum frequency generation spectroscopy for the liquid-vapor interface of dilute aqueous salt solutions. Chem. Phys. Lett. 470:21-27
102. Auer BM, Skinner JL. 2008. Vibrational sum-frequency spectroscopy of the liquid/vapor interface for dilute HOD in D2O. J. Chem. Phys. 129:214705
103. Tian CS, Shen YR. 2009. Isotopic dilution study of the water/vapor interface by phase-sensitive sumfrequency vibrational spectroscopy. J. Am. Chem. Soc. 131:2790-91
104. Byrnes SJ, Geissler PL, Shen YR. 2011. Ambiguities in surface nonlinear spectroscopy calculations. Chem. Phys. Lett. 516:115-24
105. Shen YR. 1999. Surface contribution versus bulk contribution in surface nonlinear optical spectroscopy. Appl. Phys. B 68:295-300
106. Morita A. 2004. Toward computation of bulk quadrupolar signals in vibrational sumfrequency generation spectroscopy. Chem. Phys. Lett. 398:361-66
107. Neipert C, Space B, Roney AB. 2007. Generalized computational time correlation function approach: quantifying quadrupole contributions to vibrationally resonant second-order interface-specific optical spectroscopies. J. Phys. Chem. C 111:8749-56
108. Munn RW. 1996. A general microscopic theory of bulk second-harmonic generation from molecular crystals. Mol. Phys. 89:555-69
109. Zhu XD, Wong A. 1992. Multipolar contributions to coherent optical second-harmonic generation at an interface between two isotropic media: A quantum-electrodynamic calculation. Phys. Rev. B 46:2540-44
110. Jubb AM,Hua W, AllenHC. 2012. Organization of water and atmospherically relevant ions and solutes: vibrational sum frequency spectroscopy at the vapor/liquid and liquid/solid interfaces. Acc. Chem. Res. 45:110-19
111. Hopkins AJ, Schrodle S, Richmond GL. 2010. Specific ion effects of salt solutions at the CaF2/water interface. Langmuir 26:10784-90
112. Tian CS, Byrnes SJ, Han HL, Shen YR. 2011. Surface propensities of atmospherically relevant ions in salt solutions revealed by phase-sensitive sum frequency vibrational spectroscopy. J. Phys. Chem. Lett. 2:1946-49
113. Imamura T, Mizukoshi Y, Ishiyama T,Morita A. 2012. Surface structures of NaF and Na2SO4 aqueous solutions: specific effects of hard ions on surface vibrational spectra. J. Phys. Chem. C 116:11082-90
114. Ishiyama T,Morita A. 2009. Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model. J. Chem. Phys. 131:244714
115. Pieniazek PA, Tainter CJ, Skinner JL. 2011. Interpretation of the water surface vibrational sumfrequency spectrum. J. Chem. Phys. 135:044701