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• W2070036578 endingPage "329" @default.
• W2070036578 startingPage "329" @default.
• W2070036578 abstract "In the present study, the structural and dynamical properties of water at hydroxylated silica surfaces are investigated with classical molecular dynamics simulations. Depending on the nature of the interface, water molecules are observed to have well defined ordering and slower dynamics compared to bulk water. These properties include the orientation of water near the surface, reorientational relaxation times, translational diffusion coefficients, planar density distribution and vibrational spectroscopic features. The dynamical and structural features are affected up to ≈6–10 Å away from the surface, depending on the properties considered (lateral diffusion coefficient, charge density profile, rotational orientational time). Water molecules at the silica surface show a marked decrease in the diffusion coefficient and an increase in rotational correlation times. The presence of the polar –OH group on the hydroxylated silica surface provides adsorption sites for water with preferred orientations. In addition to the known broadening of the water spectrum in the bonded OH-stretch region for first-layer water molecules, the present simulations find a characteristic band at 1150 cm−1, which is assigned to the HO(water)–H(SiOH) bending vibration. Because this signal only occurs for water molecules in the first layer, it should be experimentally accessible through surface sensitive techniques such as vibrational sum frequency generation spectroscopy (VSFG)." @default.
• W2070036578 created "2016-06-24" @default.
• W2070036578 creator A5010154021 @default.
• W2070036578 creator A5084776421 @default.
• W2070036578 date "2013-01-01" @default.
• W2070036578 modified "2023-09-25" @default.
• W2070036578 title "Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces" @default.
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• W2070036578 doi "https://doi.org/10.1039/c3fd00096f" @default.
• W2070036578 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24640499" @default.
• W2070036578 hasPublicationYear "2013" @default.
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