Related papers: Amorphous silica at surfaces and interfaces: simul…
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…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
We study the surface roughness of prototype models displaying self-organized criticality (SOC) and their noncritical variants in one dimension. For SOC systems, we find that two seemingly equivalent definitions of surface roughness yields…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
We report on the frictional properties of thin ($\approx \mu m$) poly(dimethylacrylamide) hydrogel films within contacts with spherical silica probes. In order to focus on the contribution to friction of interfacial dissipation, a dedicated…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…
We use first-principles simulations to investigate the topological properties of Bi$_2$Se$_3$ thin films deposited on amorphous SiO2, Bi$_2$Se$_3$/a-SiO$_2$, which is a promising substrate for topological insulator (TI) based device…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Be it to aerate a glass of wine before tasting, to accelerate a chemical reaction or to cultivate cells in suspension, the "swirling" (or orbital shaking) of a container ensures good mixing and gas exchange in an efficient and simple way.…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Silica is the paradigmatic network glass-former and understanding its response to pressure is essential for comprehending the mechanical properties of silica-based materials and the behavior of silicate melts in the Earth's interior. While…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
In a previous paper we proposed a model to describe a gas of pyramidal molecules interacting via dipole-dipole interactions. The interaction modifies the tunneling properties between the classical equilibrium configurations of the single…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…