Related papers: Water adsorption on a model silicate surface: woll…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $\Gamma$ governs interface characteristics like tension $\gamma$,…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
We investigate the variation of the oscillation frequency of the Mg$^{2+}$ and O$^{2-}$ ions in the magnesium oxide lattice due to the interactions of the surface with water monolayers by means of Low Energy Electron Diffraction. Our key…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
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…
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…
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
We observed water film accumulation on silica surfaces in the air to 2 picometer resolution using optical land-contrast (LC) interferometry. The land-contrast approach is non-destructive and allows real-time measurement of thickness…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
We propose a new approach to obtain the nanoscale morphology of rough surfaces from low-temperature adsorption experiments. Our method is based on one of the most realistic models of rough surfaces formulated in terms of random correlated…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…