Related papers: The importance of intermediate range order in sili…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
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…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
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…
The layer stacking order in 2D materials strongly affects functional properties and holds promise for next generation electronic devices. In bulk, octahedral MoTe$_2$ possesses two stacking arrangements, the Weyl semimetal T$_d$ phase, and…
We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…
The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain length by molecular dynamics simulation as homogeneous…
We study the role played by topological textures and antitextures during the phase ordering of a two-dimensional system described by the discretised nonlinear O(3) sigma model with purely dissipative dynamics. We identify and characterise…
We use computer simulations to explore the manner in which the particle displacements on intermediate time scales in supercooled fluids correlate to their dynamic structural environment. The fluid we study, a binary mixture of hard spheres,…
We investigate the melting behavior of two-dimensional colloidal crystals stabilized by a core-softened potential featuring two competing interaction length scales. Using molecular dynamics simulations, we analyze three polymorphic solid…
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we…
In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…
Neural Ordinary Differential Equations (NODEs) are a new class of models that transform data continuously through infinite-depth architectures. The continuous nature of NODEs has made them particularly suitable for learning the dynamics of…
Time-delay dynamical systems inherently embody infinite-dimensional dynamics, thereby amplifying their complexity. This aspect is especially notable in nonlinear dynamical systems, which frequently defy analytical solutions and necessitate…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
Motile cilia beat in an asymmetric fashion in order to propel the surrounding fluid. When many cilia are located on a surface, their beating can synchronise such that their phases form metachronal waves. Here, we computationally study a…
We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
Recent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation in diffusion. In this short paper, we…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…