Related papers: Atomic layering at the liquid silicon surface: a f…
By Monte Carlo simulations of a soft ellipsoid model for liquid crystals, we study whether a layer of grafted liquid-crystalline chain molecules can induce tilt in a nematic fluid. The chains are fairly short (four monomers) and made of the…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
Liquid drops start spreading directly after brought into contact with a partial wetting substrate. Although this phenomenon involves a three-phase contact line, the spreading motion is very fast. We study the initial spreading dynamics of…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
We observed strongly size-dependent viscoelasticity in amorphous SiO2 and Si nanotubes with shell thickness down to ~8 nm. A core-shell model shows that a ~1 nm thick fluid-like surface layer has a significant effect on the mechanical…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on 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…
Simulations of molecular clouds often begin from highly idealised initial conditions, such as a uniform-density sphere with an artificially imposed turbulent velocity field. While the resulting structures may appear qualitatively similar to…
Surface waves on liquids act as a dynamical phase grating for incident light. In this article, we revisit the classical method of probing such waves (wavelengths of the order of mm) as well as inherent properties of liquids and liquid films…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
Molecular dynamics simulations are used to investigate the influence of molecular-scale surface roughness on the slip behavior in thin liquid films. The slip length increases almost linearly with the shear rate for atomically smooth rigid…
We study the collision dynamics of surfactant-laden droplets and compare it with that of pure water droplets, with a focus on the bridge growth rate, energy balance, and disk dynamics, distinguishing the cases of head-on and off-centre…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays…
A direct electronics printing technique through atomized spraying for patterning room temperature liquid metal droplets on desired substrate surfaces is proposed and experimentally demonstrated for the first time. This method has…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
This paper investigates faceting mechanisms induced by electromigration in the regime where atomic steps are transparent. For this purpose we study several vicinal orientations by means of in-situ (optical diffraction, electronic…