Related papers: Surface structure in simple liquid metals. An orbi…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
We investigate in this work the wave characteristics and homogenization theory of soft matter layered structure in the limit of low-frequency P-wave. Using the method of potentials, we derive closed-form dispersion relationship and identify…
Understanding the interaction between two bodies in a liquid metal is important for developing metals with high stiffness, strength, plasticity, and thermal stability. We conducted atomic force microscopy measurements in liquid Ga and…
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…
We investigate experimentally the early stage of the generation of waves by a turbulent wind at the surface of a viscous liquid. The spatio-temporal structure of the surface deformation is analyzed by the optical method Free Surface…
A broad survey of viscoelastic data demonstrates that van der Waals, hydrogen-bonded, and ionic liquids, as well as polymeric, inorganic, and metallic melts share a structural relaxation pattern virtually insensitive to their morphological…
We consider the spreading of a thin two-dimensional droplet on a planar substrate as a prototype system to compare the contemporary model for contact line motion based on interface formation of Shikhmurzaev [Int. J. Multiphas. Flow 19, 589…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
The vaporization of a freely moving drop in a uniform, high-temperature gas stream is investigated through direct numerical simulation. The incompressible Navier-Stokes equations with surface tension and phase change are solved in…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
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…
Here, upon systematic studies of femtosecond-laser processing of monocrystalline Si in oxidation-preventing methanol, we showed that the electromagnetic processes dominating at initial steps of the progressive morphology evolution define…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
Grazing incidence x-ray surface scattering has been used to investigate liquid surfaces down to the molecular scale. The free surface of water is well described by the capillary wave model (<z(q)z(-q)> ~ q-2 spectrum) up to wavevectors >…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
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…