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Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
Rough or textured hydrophobic surfaces are dubbed superhydrophobic due to their numerous desirable properties, such as water repellency and interfacial slip. Superhydrophobicity stems from an aversion for water to wet the surface texture,…
The hydrophobicity of CeO2 surfaces is examined here. Since wettability measurements are extremely sensitive to experimental conditions, we propose a general approach to obtain contact angles between water and ceria surfaces of specified…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
Availability of highly reactive halogen ions at the surface of aerosols has tremendous implications for the atmospheric chemistry. Yet neither simulations, experiments, nor existing theories are able to provide a fully consistent…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
The binding of a cationic surfactant (hexadecyltrimethylammonium bromide, CTAB) to a negatively charged natural polysaccharide (pectin) at air-solution interfaces, was investigated on single interfaces and in foams, versus the linear charge…
The spatial structure of the transition region between an insulator and an electrolyte solution was studied with x-ray scattering.The electron density profile across the n-hexane/silica sol interface (solutions with 5-nm, 7-nm, and 12-nm…
The non-wetting phenomena of water on certain solid surfaces have been under intensive study for decades, but the nature of hydrophobic/water interfaces remains controversial. Here a water/graphite interface is investigated with…
Water in contact with mineral interfaces is important for a variety of different processes. Here, we present a combined theoretical-experimental study which provides a quantitative, molecular-level understanding of the ubiquitous and…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
It has been reported that the {\alpha}-Al2O3, a promising tritium permeation barrier material for a fusion reactor, can be grown at low temperatures on the {\alpha}-Cr2O3 template, and that {\alpha}-Al2O3/{\alpha}-Cr2O3 composite films have…
Recent experimental developments showed that the use of the radiation pressure, induced by a continuous laser wave, to control fluid-fluid interface deformations at the microscale, represents a very promising alternative to electric or…
For one-component fluids, we predict a pre-dewetting phase transition between a thin and thick low-density layer in liquid on a wall repelling the fluid. This is the case of a hydrophobic wall for water. A pre-dewetting line starts from the…
Two superposed liquid layers display a variety of convective phenomena that are inaccessible in the traditional system where the upper layer is a gas. We consider several pairs of immiscible liquids. Once the liquids have been selected, the…
Recently, there has been much progress in the design and application of oil-repellent superoleophobic surfaces. Polyzwitterionic brush surfaces are of particular interest, because of their ability to repel oil under water, even in the…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…