Water bending mode at the water-vapor interface probed by sum-frequency generation spectroscopy: A combined molecular dynamics simulation and experimental study

Journal of Physical Chemistry Letters

Volumn 4, Issue 11, 2013, Pages 1872-1877

  Nagata, Yuki ^a   Hsieh, Cho Shuen ^a,b   Hasegawa, Taisuke ^c   Voll, Judith ^a   Backus, Ellen H G ^a   Bonn, Mischa ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b FOM INSTITUTE AMOLF   (Netherlands)

^c UNIVERSITY OF HAMBURG   (Germany)

Author keywords

free OH group; hydrogen bonding; molecular dynamics simulation; surface specific spectroscopy; vibrational

Indexed keywords

ATOMS; HYDROGEN BONDS; INTERFEROMETRY; WATER VAPOR;

BENDING MODE FREQUENCY; FREQUENCY DIFFERENCES; INTERFACIAL WATER; MOLECULAR DYNAMICS SIMULATIONS; OH GROUP; SUM-FREQUENCY GENERATION SPECTROSCOPY; VIBRATIONAL; WATER-VAPOR INTERFACE;

MOLECULAR DYNAMICS;

EID: 84879236591     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400683v     Document Type: Article

References (46)

1. Ball, P. Water as an Active Constituent in Cell Biology Chem. Rev. 2008, 108, 74-108
2. Patankar, N. A. Mimicking the Lotus Effect: Influence of Double Roughness Structures and Slender Pillars Langmuir 2004, 20, 8209-8213
3. Dorrer, C.; Rühe, J. Some Thoughts on Superhydrophobic Wetting Soft Matter 2008, 5, 51-61
4. D'Acunzi, M.; Mammen, L.; Singh, M.; Deng, X.; Roth, M.; Auernhammer, G. K.; Butt, H. J.; Vollmer, D. Superhydrophobic Surfaces by Hybrid Raspberry-like Particles Faraday Discuss. 2010, 146, 35-48
5. Deng, X.; Mammen, L.; Butt, H. J.; Vollmer, D. Candle Soot as a Template for a Transparent Robust Superamphiphobic Coating Science 2012, 335, 67-70
6. Shen, Y. R. The Principles of Nonlinear Optics; Wiley-Interscience: New York, 1984.
7. Morita, A.; Hynes, J. T. A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface Chem. Phys. 2000, 258, 371-390
8. Du, Q.; Freysz, E.; Shen, Y. R. Vibrational Spectra of Water Molecules at Quartz/Water Interfaces Phys. Rev. Lett. 1994, 72, 238-241
9. Sovago, M.; Campen, R. K.; Wurpel, G. W. H.; Müller, M.; Bakker, H. J.; Bonn, M. Vibrational Response of Hydrogen-Bonded Interfacial Water Is Dominated by Intramolecular Coupling Phys. Rev. Lett. 2008, 100, 173901
10. (2) Spectra of an Isotopically Diluted Water Surface J. Am. Chem. Soc. 2011, 133, 16875-16880
11. Scatena, L. F.; Brown, M. G.; Richmond, G. L. Water at Hydrophobic Surfaces: Weak Hydrogen Bonding and Strong Orientation Effects Science 2001, 292, 908-912
12. Stiopkin, I. V.; Weeraman, C.; Pieniazek, P. A.; Shalhout, F. A.; Skinner, J. L.; Benderskii, A. V. Hydrogen Bonding at the Water Surface Revealed by Isotopic Dilution Spectroscopy Nature 2011, 474, 192-195
13. Nagata, Y.; Pool, R. E.; Backus, E. H. G.; Bonn, M. Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface Phys. Rev. Lett. 2012, 109, 226101
14. Liu, J.; Andino, R. S.; Miller, C. M.; Chen, X.; Wilkins, D. M.; Ceriotti, M.; Manolopoulos, D. E. A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water J. Phys. Chem. C 2013, 117, 2944-2951
15. Vinaykin, M.; Benderskii, A. V. Vibrational Sum-Frequency Spectrum of the Water Bend at the Air/Water Interface J. Phys. Chem. Lett. 2012, 3, 3348-3352
16. Isaienko, O.; Nihonyanagi, S.; Sil, D.; Borguet, E. Observation of the Bending Mode of Interfacial Water at Silica Surfaces by Near-Infrared Vibrational Sum-Frequency Generation Spectroscopy of the [Stretch + Bend] Combination Bands J. Phys. Chem. Lett. 2013, 4, 531-535
17. Rey, R.; Møller, K. B.; Hynes, J. T. Ultrafast Vibrational Population Dynamics of Water and Related Systems: A Theoretical Perspective Chem. Rev. 2004, 104, 1915-1928
18. 2O Bending Mode in Liquid Water J. Chem. Phys. 2004, 121, 12143-12145
19. 2O Bend Vibrational Relaxation in Liquid Water J. Phys. Chem. A 2009, 113, 8949-8962
20. Ashihara, S.; Huse, N.; Espagne, A.; Nibbering, E. T. J.; Elsaesser, T. Ultrafast Structural Dynamics of Water Induced by Dissipation of Vibrational Energy J. Phys. Chem. A 2007, 111, 743-746
21. McGuire, J. A.; Shen, Y. R. Ultrafast Vibrational Dynamics at Water Interfaces Science 2006, 313, 1945-1948
22. Smits, M.; Ghosh, A.; Sterrer, M.; Müller, M.; Bonn, M. Ultrafast Vibrational Energy Transfer between Surface and Bulk Water at the Air-Water Interface Phys. Rev. Lett. 2007, 98, 098302
23. Ghosh, A.; Smits, M.; Bredenbeck, J.; Bonn, M. Membrane-Bound Water Is Energetically Decoupled From Nearby Bulk Water: An Ultrafast Surface-Specific Investigation J. Am. Chem. Soc. 2007, 129, 9608-9609
24. Eftekhari-Bafrooei, A.; Borguet, E. Effect of Surface Charge on the Vibrational Dynamics of Interfacial Water J. Am. Chem. Soc. 2009, 131, 12034-12035
25. Zhang, Z.; Piatkowski, L.; Bakker, H. J.; Bonn, M. Ultrafast Vibrational Energy Transfer at the Water/Air Interface Revealed by Two-Dimensional Surface Vibrational Spectroscopy Nat. Chem. 2011, 3, 888-893
26. Hsieh, C. -S.; Campen, R. K.; Vila Verde, A. C.; Bolhuis, P.; Nienhuys, H. -K.; Bonn, M. Ultrafast Reorientation of Dangling OH Groups at the Air-Water Interface Using Femtosecond Vibrational Spectroscopy Phys. Rev. Lett. 2011, 107, 116102
27. Xiong, W.; Laaser, J. E.; Mehlenbacher, R. D.; Zanni, M. T. Adding a Dimension to the Infrared Spectra of Interfaces using Heterodyne Detected 2D Sum-Frequency Generation (HD 2D SFG) Spectroscopy Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 20902-20907
28. Falk, M. The Frequency of the H-O-H Bending Fundamental in Solids and Liquids Spectrochim. Acta, Part A 1984, 40, 43-48
29. Morita, A.; Hynes, J. T. A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach J. Phys. Chem. B 2002, 106, 673-685
30. Ishiyama, T.; Morita, A. Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model J. Chem. Phys. 2009, 131, 244714
31. Ishiyama, T.; Morita, A. Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface J. Phys. Chem. C 2009, 113, 16299-16302
32. Nagata, Y.; Mukamel, S. Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study J. Am. Chem. Soc. 2010, 132, 6434-6442
33. Nagata, Y.; Mukamel, S. Spectral Diffusion at the Water/Lipid Interface Revealed by Two-Dimensional Fourth-Order Optical Spectroscopy: A Classical Simulation Study J. Am. Chem. Soc. 2011, 133, 3276-3279
34. Pieniazek, P. A.; Tainter, C. J.; Skinner, J. L. Interpretation of the Water Surface Vibrational Sum-Frequency Spectrum J. Chem. Phys. 2011, 135, 044701
35. Pieniazek, P. A.; Tainter, C. J.; Skinner, J. L. Surface of Liquid Water: Three-Body Interactions and Vibrational Sum-Frequency Spectroscopy J. Am. Chem. Soc. 2011, 133, 10360-10363
36. Ni, Y.; Gruenbaum, S. M.; Skinner, J. L. Slow Hydrogen-Bond Switching Dynamics at the Water Surface Revealed by Theoretical Two-Dimensional Sum-Frequency Spectroscopy Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 1992-1998
37. Sulpizi, M.; Salanne, M.; Sprik, M.; Gaigeot, M.-P. Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations J. Phys. Chem. Lett. 2013, 4, 83-87
38. Vila Verde, A. C.; Bolhuis, P. G.; Campen, R. K. Statics and Dynamics of Free and Hydrogen-Bonded OH Groups at the Air/Water Interface J. Phys. Chem. B 2012, 116, 9467-9481
39. Perry, A.; Ahlborn, H.; Space, B.; Moore, P. B. A Combined Time Correlation Function and Instantaneous Normal Mode Study of the Sum Frequency Generation Spectroscopy of the Water/Vapor Interface J. Chem. Phys. 2003, 118, 8411-8419
40. Perry, A.; Neipert, C.; Ridley, C.; Space, B.; Moore, P. B. Identification of a Wagging Vibrational Mode of Water Molecules at the Water/Vapor Interface Phys. Rev. E 2005, 71, 050601
41. Perry, A.; Neipert, C.; Ridley, C.; Green, T.; Space, B.; Moore, P. B. A Theoretical Description of the Polarization Dependence of the Sum Frequency Generation Spectroscopy of the Water/Vapor Interface J. Chem. Phys. 2005, 123, 144705
42. Hasegawa, T.; Tanimura, Y. A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies J. Phys. Chem. B 2011, 115, 5545-5553
43. Imoto, S.; Xntheas, S. S.; Saito, S. Molecular Origin of the Difference in the HOH Bend of the IR Spectra between Liquid Water and Ice J. Chem. Phys. 2013, 138, 054506
44. Egorov, S. A.; Skinner, J. L. Semiclassical Approximations to Quantum Time Correlation Functions Chem. Phys. Lett. 1998, 293, 469-476
45. Cho, M.; Fleming, G. R.; Saito, S.; Ohmine, I.; Stratt, R. M. Instantaneous Normal Mode Analysis of Liquid Water J. Chem. Phys. 1994, 100, 6672-6683
46. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen Bonding Definitions and Dynamics in Liquid Water J. Chem. Phys. 2007, 126, 204107