Related papers: Direct ab initio MD simulation of silver ion diffu…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Transient pump-probe optical reflectivity measurements of the nano/microsecond dynamics of a fully reversible, light-induced, surface-assisted metallization of gallium interfaced with silica are reported. The metallization leads to a…
The metallic regime of the hydrogen plasma is studied by ab initio Molecular Dynamics simulations, for classical protons and fully degenerate electrons, in the strong coupling regime of the protons. The breakdown of linear screening…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The diffusion and flow of amorphous materials, such as glasses and granular materials, has resisted a simple microscopic description, analogous to defect theories for crystals. Early models were based on either gas-like inelastic collisions…
Although experiments can offer some fingerprints of the atomic structure of glasses (coordination numbers, pair distribution function, etc.), atomistic simulations are often required to directly access the structure itself (i.e., the…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Carrier-type reversal to enable the formation of semiconductor p-n junctions is a prerequisite for many electronic applications. Chalcogenide glasses are p-type semiconductors and their applications have been limited by the extraordinary…
Plastic flow in amorphous solids is known to be carried by localized shear transformations (STs) which have been proposed to preferentially initiate from some defect units in the structure, akin to dislocations and point defects in…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…
The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [KHW van den Bos et. al, Phys. Rev. Lett. 116 (2016) 246101] Here, image simulations will validate the model, which…
Glass forming liquids exhibit a rich phenomenology upon confinement. This is often related to the effects arising from wall-fluid interactions. Here we focus on the interesting limit where the separation of the confining walls becomes of…
We perform molecular dynamics simulations of friction for atomically thin Xe films sliding on Ag(111). We determine the inverse of the coefficient of friction (i.e. slip time) by direct calculation of the decay of the center of mass…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
We study by molecular dynamics computer simulation a binary soft-sphere mixture that shows a pronounced decoupling of the species' long-time dynamics. Anomalous, power-law-like diffusion of small particles arises, that can be understood as…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
We introduce simple models, inspired by previous models for froths and covalent glasses, with trivial equilibrium properties but dynamical behaviour characteristic of strong glass forming systems. These models are also a generalization of…