Search results for "interfacial water"
showing 4 items of 4 documents
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments
2013
The O–H stretching vibrational modes of water molecules are sensitive to their local environments. Here, we applied effective normal-mode analysis to isolate contributions of each of the two hydrogen atoms to the vibrational modes ν1 and ν3 of water molecules in the liquid phase. We demonstrate that the decoupling of the two contributions fd and the frequency splitting of the vibrational modes Δω13 are inextricably related to the symmetry of the hydrogen bonding environment. We show that ambient liquid water modeled at the density functional level of theory exhibits the characteristics of an asymmetric environment with an average decoupling of 0.82 and a splitting of 137 inverse centimeters…
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulat…
2013
International audience; The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signature…
Surface-Specific Spectroscopy of Water at a Potentiostatically Controlled Supported Graphene Monolayer
2019
Knowledge of the structure of interfacial water molecules at electrified solid materials is the first step toward a better understanding of important processes at such surfaces, in, e.g., electrochemistry, atmospheric chemistry, and membrane biophysics. As graphene is an interesting material with multiple potential applications such as in transistors or sensors, we specifically investigate the graphene–water interface. We use sum-frequency generation spectroscopy to investigate the pH- and potential-dependence of the interfacial water structure in contact with a chemical vapor deposited (CVD) grown graphene surface. Our results show that the SFG signal from the interfacial water molecules a…
Effect of apolar phase dielectric constant on interfacial properties of β-lactoglobulin (dielectric constant and interfacial properties of β-lactoglo…
2005
International audience; In this work, we hypothesized that the difference in the dielectric constant value existing between two non-miscible phases such as oil and water could be partially responsible for both protein unfolding and reorganization of the protein structure at the interface. So, we replaced the oil phase, whose dielectric constant value is 2, by organic solvents chosen for both their non-miscibility with water and their range of dielectric constant values higher (range 6.1-7.2) than that of oil. Using a dynamic drop tensiometer, we studied both surface activity and viscoelastic properties of the milk protein at various interfaces. The aqueous phase (pH7; 25°C) contained the co…