Related papers: Surface structure in simple liquid metals. An orbi…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
Evaporating sessile droplets have been known to exhibit oscillations on the air-liquid interface. These are generally over millimeter scales. Using a novel approach, we are able to measure surface height changes of 500 nm amplitude using…
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…
Percolation phenomena are investigated and discussed in three kinds of nanostructures: first two are nanocrystalline silicon-based systems, Si nanodots embedded in amorphous SiO2 matrix and porous silicon formed by an oxidized nanowire…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
Solid-state electrolytes mark a significant leap forward in the field of electrochemical energy storage, offering improved safety and efficiency compared to conventional liquid electrolytes. Among these, antiperovskite electrolytes,…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
Recent experimental studies of molten metal droplets wetting high temperature reactive substrates have established that the majority of triple-line motion occurs when inertial effects are dominant. In light of these studies, this paper…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
Oscillatory density profiles (layers) have previously been observed at the free surfaces of liquid metals, but not in other isotropic liquids. We have used x-ray reflectivity to study a molecular liquid, tetrakis(2-ethylhexoxy)silane. When…
Soft nanoparticles hold promise as smart emulsifiers due to their high degree of deformability, permeability and stimuli responsive properties. By means of large-scale simulations we investigate the structural properties of nanogels at…
The ion-lipid interface in Langmuir monolayers of Dipalmitoylphosphatidylcholine (DPPC) on pure water and 10 mM solutions of Na+ and K+ at different [K+]/[Na+] (a), atom/atom ratios, were studied initially by Surface Pressure (p) versus…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Based on first-principles calculations, we investigate the energetic stability and the electronic properties of (i) a single layer phosphorene (SLP) adsorbed on the amorphous sio2 surface (SLP/a-sio2), and (ii) the further incorporation of…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…