Related papers: Atomic layering at the liquid silicon surface: a f…
Scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces are studied using first-principles calculations. Our results show that the calculated filled-state images and local density of states are consistent with recent…
Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
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…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
Droplet impact is a fascinating phenomenon that occurs when a liquid droplet collides with a surface. It is not only a fundamental area of scientific inquiry but also has practical implications across many industries and natural systems.…
Although real surfaces exhibit intricate topologies at the nanoscale, rough surface consideration is often overlooked in nanoscale heat transfer studies. Superimposed sinusoidal functions effectively model the complexity of these surfaces.…
X-ray reflectivity measurements on the free surface of liquid Sn are presented. They exhibit the high-angle peak, indicative of surface-induced layering, also found for other pure liquid metals (Hg, Ga and In). However, a low-angle peak,…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
We have studied the dynamics of spreading of viscous non-volatile fluids on surfaces by MC simulations of SOS models. We have concentrated on the complete wetting regime, with surface diffusion barriers neglected for simplicity. First, we…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Many questions concerning the biophysical and physiological properties of skin are still open. Skin aging, permeability, dermal absorption, hydration and drug transdermal delivery, are few examples of processes with its underlying…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
Recent measurements show that the free surfaces of liquid metals and alloys are always layered, regardless of composition and surface tension; a result supported by three decades of simulations and theory. Recent theoretical work claims,…
Liquids in contact with solids are submitted to intermolecular forces making liquids heterogeneous and stress tensors are not any more spherical as in homogeneous bulks. The aim of this article is to show that a square-gradient functional…