Related papers: In-plane structure and ordering at liquid sodium s…
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…
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…
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…
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…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…
We have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
Solid and liquid sodium combustion with liquid water occurs through a thin gas layer where exothermic reactions happen with sodium and water vapors. It thus involves multiple interfaces separating liquid and gas in the presence of surface…
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
This paper investigates experimentally and numerically the dynamics of solid particles during the layer inversion of binary solid-liquid fluidized beds in narrow tubes. Layer inversion can happen in solid classifiers and biological…
Surface-induced liquid crystalline phase transitions evoke fundamental interest and can provide deeper insight into the nature of low-dimensional phase transitions. Board-like conjugated polymers are particularly interesting because they…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction of their crystal surfaces. Simulations for liquid Au show a…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…