相关论文: Amorphous silica at surfaces and interfaces: simul…

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…

Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…

We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…

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…

We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we use the potential proposed by van Beest et…

Review paper on computer simulations of the structure of amorphous silica.

The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…

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…

We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…

A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2…

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…

The difference between free surface energy and fracture toughness in amorphous silica is studied via multi-scale simulations. We combine the homogenization of a molecular dynamics fracture model with a phase-field approach to track and…

Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

A computer simulation technique, suited to replicate real adsorption experiments, was applied to pure simulated silica in order to gain insight into the fractal regime of its surface. The previously reported experimental fractal dimension…

Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…

The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…

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…

Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…