Related papers: Influence of Dynamics on Magic Numbers for Silicon…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
In nuclear physics a magic number is defined as the nucleon number, which is separated by a significantly large single-particle energy gap from the next nucleon. Magic numbers define the nuclear shells, which are considered to be active,…
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good…
The structural properties of rare-gas clusters can be primarily described by a simple sphere packing model or by pairwise interactions. Remarkably, adding a single proton yields a large set of magic numbers that has remained unexplained. In…
A new paradigm for nuclear structure that includes blocking effects of tensor interactions is proposed. All of the recently discovered magic numbers (N=6, 14, 16, 32 and 34) in neutron-rich nuclei can be explained by the blocking effects. A…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
The thermodynamic properties of subsystems in strong interaction with the neighborhood can largely differ from the standard behavior. Here we study the thermodynamic properties of rings and triplets in equilibrated disordered 2D-silica.…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
In this work we perform atomistic model potential molecular dynamics simulations by means of state-of-the art force-fields to study the implantation of a single Au nanocluster on a Polydimethylsiloxane substrate. All the simulations have…
Different from Milky-Way-like galaxies, discs of gas-rich galaxies are clumpy. It is believed that the clumps form because of gravitational instability. However, a necessary condition for gravitational instability to develop is that the…
We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure…
Motivated by recent experiments, we model the dynamics of bright solitons formed by cold gases in quasi-1D traps. A dynamical variational ansatz captures the far-from equilibrium excitations of these solitons. Due to a separation of scales,…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
Numerical simulations of clusters of galaxies provide a unique way to follow the dynamics of these systems. The models reveal many characteristics of the merging process of subclusters: shock structure and strength, temperature distribution…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced…
In this work, a shell model for metal clusters up to 220 valence electrons is used to obtain the fractional occupation probabilities of the electronic orbitals. Then, the calculation of a statistical measure of complexity and the…
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…