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• W2741089978 abstract "The air-water interface has been a subject of extensive theoretical and experimental studies due to its ubiquity in nature and its importance as a model system for aqueous hydrophobic interfaces. We report on the structure and vibrational energy transfer dynamics of this interfacial water system studied with equilibrium and non-equilibrium molecular dynamics simulations employing a density functional theory -based description of the system and the kinetic energy spectral density analysis. The interfacial water molecules are found to make fewer and weaker hydrogen (H)-bonds on average compared to those in the bulk. We also find that (i) the H-bonded OH groups conjugate to the free OH exhibit rather low vibrational frequencies (3000-3500 cm−1); (ii) the presence of a significant fraction (&gt;10%) of free and randomly oriented water molecules at the interface (“labile water”), neither of whose OH groups are strong H-bond donors; (iii) the inertial rotation of free OH groups, especially from the labile water, contribute to the population decay of excited free OH groups with comparable rate and magnitude as intramolecular energy transfer between the OH groups. These results suggest that the labile water, which might not be easily detectable by the conventional vibrational sum frequency generation method, plays an important role in the surface water dynamics." @default.
• W2741089978 created "2017-08-08" @default.
• W2741089978 creator A5000481174 @default.
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• W2741089978 date "2017-07-28" @default.
• W2741089978 modified "2023-10-13" @default.
• W2741089978 title "Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation" @default.
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• W2741089978 cites W1974835011 @default.
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• W2741089978 cites W1982385940 @default.
• W2741089978 cites W1991535973 @default.
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• W2741089978 doi "https://doi.org/10.1063/1.4995437" @default.
• W2741089978 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28764370" @default.
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