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- W3152652127 abstract "Hydrophobicity/hydrophilicity of aqueous interfaces at the molecular level results from a subtle balance in the water-water and water-surface interactions. This is characterized here via density functional theory-molecular dynamics (DFT-MD) coupled with vibrational sum frequency generation (SFG) and THz-IR absorption spectroscopies. We show that water at the interface with a series of weakly interacting materials is organized into a two-dimensional hydrogen-bonded network (2D-HB-network), which is also found above some macroscopically hydrophilic silica and alumina surfaces. These results are rationalized through a descriptor that measures the number of vertical and horizontal hydrogen bonds formed by interfacial water, quantifying the competition between water-surface and water-water interactions. The 2D-HB-network is directly revealed by THz-IR absorption spectroscopy, while the competition of water-water and water-surface interactions is quantified from SFG markers. The combination of SFG and THz-IR spectroscopies is thus found to be a compelling tool to characterize the finest details of molecular hydrophobicity at aqueous interfaces." @default.
- W3152652127 created "2021-04-26" @default.
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- W3152652127 date "2021-04-14" @default.
- W3152652127 modified "2023-10-06" @default.
- W3152652127 title "Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies" @default.
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- W3152652127 doi "https://doi.org/10.1021/acs.jpclett.1c00257" @default.
- W3152652127 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33852317" @default.
- W3152652127 hasPublicationYear "2021" @default.
- W3152652127 type Work @default.