Related papers: Interplay between the ionic and electronic density…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
We examine the applicability of various model profiles for the liquid/vapor interface by X-ray reflectivities on water and ethanol and their mixtures at room temperature. Analysis of the X-ray reflecivities using various density profiles…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
Experimental measurements of interactions in ionic liquids and concentrated electrolytes over the past decade or so have revealed simultaneous monotonic and oscillatory decay modes. These observations have been hard to interpret using…
The contrasting melting behavior of different surface orientations in metals can be explained in terms of a repulsive or attractive effective interaction between the solid-liquid and the liquid-vapor interface. We show how a crucial part of…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
The density of electronic states for bulk metals Au and Pd, their surfaces in the form of polycrystalline surface layers of nanometer thickness is investigated. The calculations were performed using density functional theory with…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
The interface between a liquid and a solid is the location of plethora of intrincate mechanisms at the nanoscale, at the root of their specific emerging properties in natural processes or technological applications. However, while the…
The transverse and longitudinal current correlation functions are evaluated in liquid and amorphous sodium by computer simulation. The study of the corresponding spectra as a function of the wavevector $k$ allows the evaluation of a…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
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…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…