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  The Free OD at the Air/D2O Interface is Structurally and Dynamically Heterogeneous

Tong, Y., Vila Verde, A., & Campen, K. (2013). The Free OD at the Air/D2O Interface is Structurally and Dynamically Heterogeneous. The Journal of Physical Chemistry B, 117(39), 11753-11764. doi:10.1021/jp406577v.

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 Urheber:
Tong, Yujin, Autor           
Vila Verde, Ana1, 2, Autor           
Campen, Kramer, Autor           
Affiliations:
1Reinhard Lipowsky, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863327              
2Physics Center, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal, ou_persistent22              

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 Zusammenfassung: Air/water interfaces are both ubiquitous in the environment and technology and a useful model for hydrophobic solvation more generally. Previous experimental and computational studies have highlighted that molecular level markers of such an extended hydrophobic surface are broken hydrogen bonds and, as a result, OH groups that are not hydrogen bond donors: free OH. Understanding both the time-averaged structure and structural dynamics of these free OH thus plays a critical role in developing a quantitative, molecular level understanding of hydrophobic solvation. Here we show, by combining polarization-dependent vibrational sum frequency (VSF) spectroscopy and molecular dynamics simulation, that the free OD of D2O at the air/D2O interface is structurally and dynamically heterogeneous: that longer lived free OD groups tend to point closer to the surface normal, have a narrower orientational distribution, and are closer to the vapor phase. Knowledge of this structural heterogeneity should help link existing descriptions of hydrophobic solvation that focus either on the termination of the bulk hydrogen bond network or local density fluctuations. In addition the results of this study clarify that schemes to increase signal-to-noise ratios in VSF measurements by delaying the visible pulse relative to the infrared should be used only with independent constraints on the system’s structural dynamics.

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Sprache(n): eng - English
 Datum: 2013-07-032013-09-032013-09-032013
 Publikationsstatus: Erschienen
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 Ort, Verlag, Ausgabe: -
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jp406577v
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Titel: The Journal of Physical Chemistry B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington, D.C. : American Chemical Society
Seiten: - Band / Heft: 117 (39) Artikelnummer: - Start- / Endseite: 11753 - 11764 Identifikator: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1