Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics

Journal of Chemical Physics

Volumn 137, Issue 10, 2012, Pages

  Gekle, Stephan ^a   Netz, Roland R ^b  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS INTERFACES; BLUE SHIFT; BLUE-SHIFTED; BULK WATER; CLASSICAL MOLECULAR DYNAMICS; DEPOLARIZATION EFFECTS; DIELECTRIC ABSORPTION; DIELECTRIC ANISOTROPIES; DIELECTRIC BOUNDARY; DIELECTRIC FUNCTIONS; DIELECTRIC RESPONSE; DIELECTRIC SPECTRA; HYDRATION LAYERS; HYDRATION WATER; HYDROPHOBIC AND HYDROPHILIC; IMAGINARY PARTS; MAXWELL-GARNETT THEORY; MOLECULAR WATER; ORGANIC MOLECULES; PLANAR SURFACE; RED SHIFT; SPATIALLY RESOLVED; SPECTRAL ABSORPTIONS; SPHERICAL PARTICLE; WATER DYNAMICS; WATER MOLECULE; SPECTRAL ABSORPTION FEATURES;

ANISOTROPY; DYNAMICS; ELECTRIC FIELDS; HYDRATION; HYDROPHILICITY; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULES; PHASE INTERFACES;

WATER ABSORPTION;

EID: 84866412316     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4749380     Document Type: Article

References (51)

1. B. Bagchi, Water dynamics in the hydration layer around proteins and micelles., Chem. Rev. 105, 3197 (2005). 10.1021/cr020661+
2. R. Buchner and G. Hefter, Interactions and dynamics in electrolyte solutions by dielectric spectroscopy., Phys. Chem. Chem. Phys. 11, 8984-8999 (2009). 10.1039/b906555p
3. B. Born, H. Weingärtner, E. Bründermann, and M. Havenith, Solvation dynamics of model peptides probed by terahertz spectroscopy: Observation of the onset of collective network motions., J. Am. Chem. Soc 131, 3752 (2009). 10.1021/ja808997y
4. K. J. Tielrooij, D. Paparo, L. Piatkowski, H. J. Bakker, and M. Bonn, Dielectric relaxation dynamics of water in model membranes probed by terahertz spectroscopy., Biophys. J. 97, 2484-2492 (2009). 10.1016/j.bpj.2009.08.024
5. U. Kaatze, Bound water: Evidence from and implications for the dielectric properties of aqueous solutions., J. Mol. Liq. 162, 105 (2011). 10.1016/j.molliq.2011.06.012
6. T. Fukasawa, T. Sato, J. Watanabe, Y. Hama, W. Kunz, and R. Buchner, Relation between dielectric and low-frequency Raman spectra for hydrogen-bond liquids., Phys. Rev. Lett. 95, 197802 (2005). 10.1103/PhysRevLett.95.197802
7. I. R. Piletic, D. E. Moilanen, D. B. Spry, N. E. Levinger, and M. D. Fayer, Testing the core/shell model of nanoconfined water in reverse micelles using linear and nonlinear IR spectroscopy., J. Phys. Chem. A 110, 4985-4999 (2006). 10.1021/jp061065c
8. J. Qvist and B. Halle, Thermal signature of hydrophobic hydration dynamics., J. Am. Chem. Soc. 130, 10345-10353 (2008). 10.1021/ja802668w
9. A. A. Bakulin, M. S. Pshenichnikov, H. J. Bakker, and C. Petersen, Hydrophobic molecules slow down the hydrogen-bond dynamics of water., J. Phys. Chem. A 115, 1821 (2011). 10.1021/jp107881j
10. R. Abseher, H. Schreiber, and O. Steinhauser, The influence of a protein on water dynamics in its vicinity investigated by molecular dynamics simulation., Proteins 25, 366-378 (1996). 10.1002/(SICI)1097-0134(199607)25: 3<366::AID-PROT8>3.0.CO;2-D
11. R. Iftimie and M. E. Tuckerman, Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals., J. Chem. Phys. 122, 214508 (2005). 10.1063/1.1908950
12. M. Heyden, J. Sun, S. Funkner, G. Mathias, H. Forbert, M. Havenith, and D. Marx, Dissecting the THz spectrum of liquid water from first principles via correlations in time and space., Proc. Natl. Acad. Sci. U.S.A. 107, 12068 (2010). 10.1073/pnas.0914885107
13. M. Heyden and M. Havenith, Combining THz spectroscopy and MD simulations to study protein-hydration coupling., Methods 52, 74 (2010). 10.1016/j.ymeth.2010.05.007
14. T. Yamaguchi, H. Furuhashi, T. Matsuoka, and S. Koda, Dynamic solvophobic effects and its cooperativity in the hydrogen-bonding liquids studied by dielectric and nuclear magnetic resonance relaxation., J. Phys. Chem. B 112, 16633-16641 (2008). 10.1021/jp807473c
15. K. J. Tielrooij, J. Hunger, R. Buchner, M. Bonn, and H. J. Bakker, Influence of concentration and temperature on the dynamics of water in the hydrophobic hydration shell of tetramethylurea., J. Am. Chem. Soc. 132, 15671-15678 (2010). 10.1021/ja106273w
16. R. K. Murarka and T. Head-Gordon, Dielectric relaxation of aqueous solutions of hydrophilic versus amphiphilic peptides., J. Phys. Chem. B 112, 179 (2008). 10.1021/jp073440m
17. J. C. Rasaiah, S. Garde, and G. Hummer, Water in nonpolar confinement: From nanotubes to proteins and beyond., Annu. Rev. Phys. Chem. 59, 713 (2008). 10.1146/annurev.physchem.59.032607.093815
18. J. Li, J. M. Fernandez, and B. J. Berne, Waters role in the force-induced unfolding of ubiquitin., Proc. Natl. Acad. Sci. U.S.A. 107, 19284 (2010). 10.1073/pnas.1013159107
19. R. Baron, P. Setny, and J. A. McCammon, Water in cavity-ligand recognition., J. Am. Chem. Soc. 132, 12091 (2010). 10.1021/ja1050082
20. D. Thirumalai, G. Reddy, and J. E. Straub, Role of water in protein aggregation and amyloid polymorphism., Acc. Chem. Res. 45, 83 (2012). 10.1021/ar2000869
21. D. Laage, G. Stirnemann, and J. T. Hynes, Why water reorientation slows without iceberg formation around hydrophoic solutes., J. Phys. Chem. B 113, 2428 (2009). 10.1021/jp809521t
22. A. Chandra and B. Bagchi, Microscopic expression for frequency and wave vector dependent dielectric constant of a dipolar fluid., J. Chem. Phys. 90, 1832 (1988). 10.1063/1.456025
23. F. O. Raineri, B.-C. Perng, and H. L. Friedman, A fluctuating charge density formulation of the dielectric behavior of liquids - with applications to equilibrium and nonequilibrium solvation., Electrochim. Acta 42, 2749 (1997). 10.1016/S0013-4686(97)00079-0
24. P. A. Bopp, A. A. Kornyshev, and G. Suttman, Freqency and wave-vector dependent dielectric function of water: Collective modes and relaxation spectra., J. Chem. Phys. 109, 1939 (1998). 10.1063/1.476884
25. 5 on the cooperative dynamics of water., Langmuir 22, 924 (2006). 10.1021/la0519711
26. B. Klösgen, C. Reichle, S. Kohlsmann, and K. D. Kramer, Dielectric spectroscopy as a sensor of membrane headgroup mobility., Biophys. J. 71, 3251 (1996). 10.1016/S0006-3495(96)79518-8
27. P. B. Petersen and R. J. Saykally, Probing the interfacial structure of aqueous electrolytes with femtosecond second harmonic generation spectroscopy., J. Phys. Chem. B 110, 14060 (2006). 10.1021/jp0601825
28. Y. Rao, D. Song, N. J. Turro, and K. B. Eisenthal, Orientational motions of vibrational chromophores in molecules at the air/water interface with time-resolved sum frequency generation., J. Phys. Chem. B 112, 13572 (2008). 10.1021/jp802499w
29. M. Sajadi, Y. Ajaj, I. Ioffe, H. Weingärtner, and N. P. Ernsting, Terahertz absorption spectroscopy of a liquid using a polarity probe: A case study of trehalose/water mixtures., Angew. Chem., Int. Ed. 49, 454 (2010). 10.1002/anie.200904997
30. C. Sendner, D. Horinek, L. Bocquet, and R. R. Netz, Interfacial water at hydrophobic and hydrophilic surfaces: Slip, viscosity and diffusion., Langmuir 25, 10768 (2009). 10.1021/la901314b
31. F. Sedlmeier, Y. von Hansen, L. Mengyu, D. Horinek, and R. R. Netz, Water dynamics at interfaces and solutes: Disentangling free energy and diffusivity contributions., J. Stat. Phys. 145, 240-252 (2011). 10.1007/s10955-011-0338-0
32. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, The missing term in effective pair potentials., J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
33. M. Neumann, Dielectric relaxation in water: Computer simulations with the TIP4P potential., J. Chem. Phys. 85, 1567 (1986). 10.1063/1.451198
34. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, GROMACS: Fast, flexible, and free., J. Comput. Chem. 26, 1701 (2005). 10.1002/jcc.20291
35. S. Plimpton, Fast parallel algorithms for short-range molecular dynamics., J. Comput. Phys. 117, 1-17 (1995). 10.1006/jcph.1995.1039
36. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, Molecular dynamics with coupling to an external bath., J. Chem. Phys. 81, 3684 (1984). 10.1063/1.448118
37. I. Yeh and M. L. Berkowitz, Ewald summation for systems with slab geometry., J. Chem. Phys. 111, 3155-3162 (1999). 10.1063/1.479595
38. C. J. F. Böttcher and P. Bordewijk, Theory of Electric Polarization II (Elsevier Scientific, 1978).
39. H. A. Stern and S. E. Feller, Calculation of the dielectric permittivity profile for a nonuniform system: Application to a lipid bilayer system., J. Chem. Phys. 118, 3401 (2003). 10.1063/1.1537244
40. D. J. Bonthuis, S. Gekle, and R. R. Netz, Dielectric profile of interfacial water and its effect on double layer capacitance., Phys. Rev. Lett. 107, 166102 (2011). 10.1103/PhysRevLett.107.166102
41. D. J. Bonthuis, S. Gekle, and R. R. Netz, Profile of the static permittivity tensor of water at interfaces: Consequences for capacitance, hydration interaction and ion adsorption., Langmuir 28, 7679-7694 (2012). 10.1021/la2051564
42. V. A. Froltsov and S. H. L. Klapp, Dielectric response of polar fluids in narrow slit pores., J. Chem. Phys. 126, 114703 (2007). 10.1063/1.2566913
43. See supplementary material at http://dx.doi.org/10.1063/1.4749380 E-JCPSA6-137-047234 for additional data.
44. M. R. Reddy and M. Berkowitz, The dielectric constant of SPC/E water., Chem. Phys. Lett. 155, 173 (1989). 10.1016/0009-2614(89)85344-8
45. L. K. H. van Beek, Prog. Dielectr. 7, 69 (1965).
46. T. Hanai and K. Sekine, Theory of dielectric relaxations due to the interfacial polarization for two-component suspensions of spheres., Colloid Polym. Sci. 264, 888 (1986). 10.1007/BF01410640
47. J. E. W. Castner, G. R. Fleming, B. Bagchi, and M. Maroncelli, The dynamics of polar solvation: Inhomogenepous dielectric continuum models., J. Chem. Phys. 89, 3519 (1988). 10.1063/1.454923
48. O. Glatter, G. Fritz, H. Lindner, J. Brunner-Popela, R. Mittelbach, R. Strey, and S. U. Egelhaaf, Nonionic micelles near the critical point: micellar growth and attractive interaction., Langmuir 16, 8692 (2000). 10.1021/la000315s
49. M. Maroncelli and G. R. Fleming, Computer simulation of the dynamics of aqueous solvation., J. Chem. Phys. 89, 5044 (1988). 10.1063/1.455649
50. G. Stirnemann, S. R.-V. Castrillón, J. T. Hynes, P. J. Rossky, P. G. Debenedetti, and D. Laage, Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: Competing effects of the hydration structure and hydrogen-bond strength., Phys. Chem. Chem. Phys. 13, 19911 (2011). 10.1039/c1cp21916b
51. J. J. Loparo, C. J. Fecko, J. D. Eaves, S. T. Roberts, and A. Tokmakoff, Reorientational and configurational fluctuations in water observed on molecular length scales., Phys. Rev. B 70, 180201 (2004). 10.1103/PhysRevB.70.180201