Related papers: Water Structures Reveal Local Hydrophobicity on th…
Nanoscale control of the metal-insulator transition in LaAlO3/ SrTiO3 heterostructures can be achieved using local voltages applied by a conductive atomic-force microscope probe. One proposed mechanism for the writing and erasing process…
We present a comprehensive density-functional theory study addressing the adsorption, dissociation and successive diffusion of water molecules on the two regular terminations of SrTiO3(001). Combining the obtained supercell-geometry…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The evaporation of a tiny amount of water on the solid surface with different wettability has been studied by molecular dynamics simulations. We found that, as the surface changed from hydrophobicity to hydrophility, the evaporation speed…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
We examine the physical processes which are involved in the formation and stability of the anomalous states of water reported recently. The initial step of adding a small amount of ionic compound XY to pure water leads to the formation of…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…
Water condensation was studied on silanized (superhydrophobic) and fluorinated (superoleophobic) micro-rough aluminum surfaces of the same topography. Condensation on superhydrophobic surfaces occurred via film-wise mechanism, whereas on…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use molecular simulations with specialized sampling techniques…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
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…
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…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H$_2$O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains…
Cyclodextrins are a family of oligosaccharides with a toroid shape which exhibit a unique ability of entrapping guest molecules in their internal cavity. Water is the primary guest molecule and is omnipresent in the crystalline phases…
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology and beyond. % Here, we review the theoretical, computational and experimental developments which underpin a…
We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the…
Water molecules play an important role in providing unique environments for biological reactions on cell membranes. It is widely believed that water molecules form bridges that connect lipid molecules and stabilize cell membranes. Using…