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Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH2F2) has emerged as a promising candidate owing to its favorable thermophysical properties, including high…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
We report combined experimental and first principles investigations of hydrogen absorption in epitaxial vanadium films on MgO(001) with nominal thicknesses of 10 nm and 50 nm. In - situ optical transmission and four - probe resistance…
Numerical heat and mass transfer analysis of a configuration where a cool liquid hydrocarbon is suddenly introduced to a hotter gas at supercritical pressure shows that a well-defined phase equilibrium can be established before substantial…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Oil has become a prevalent global pollutant, stimulating the research to improve the techniques to separate oil from water. Materials with special wetting properties - primarily those that repel water while attracting oil - have been…
In this study, capillary-driven flow of different pure liquids and diluted bitumen samples were studied using microfluidic channel (width of 30 um and depth of 9 um). Capillary filling kinetics of liquids as a function of time were…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Water-phospholipid interactions at the lipid bilayer/water interfaces are of essential importance for the dynamics, stability and function of biological membrane, and are also strongly associated with numerous biological processes at the…
We present a simple, unified theory for the self-energy of an ion near a dielectric interface. Our theory accounts for both the short-range (solvation) and long-range (image force) electrostatic forces, charge polarization induced by these…
Fluid interfaces, such as soap films, liquid droplets or lipid membranes, are known to give rise to several special geometries, whose complexity and beauty continue to fascinate us, as observers of the natural world, and challenge us as…
We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model [J. Chem. Phys. {\bf 120}, 6085 (2004)]. We find that the transformation of water into a low density liquid in the…
An understanding of the hydrophobicity of complex heterogeneous molecular assemblies is crucial to characterize and predict interactions between biomolecules. As such, uncovering the subtleties of assembly processes hinges on an accurate…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
The connectivity of the hydrophobic medium in the nonionic binary system C$_{12}$EO$_6$/H$_2$O is studied by monitoring the diffusion constants of tracer molecules at the transition between the hexagonal mesophase and the fluid isotropic…
Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties of interfacial water to markedly differ…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
Thermally excited capillary waves at fluid interfaces in binary liquid mixtures exhibit simultaneously both density and composition fluctuations. Based on a density functional theory for inhomogeneous binary liquid mixtures we derive an…