Related papers: The Structure and Dynamics of Sodium Disilicate
We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from O(10^-2)…
Silicene is an intriguing silicon allotrope with a honeycomb lattice structure similar to graphene with slightly buckled geometry. Molybdenum disulfide (MoS2), on the other hand, is a significant 2D transition metal dichalcogenide that has…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
In the crystal of K$_3$H(SO$_4)_2$, or K$_3$D(SO$_4)_2$, dimers (SO$_4)...$H$...$(SO$_4)$, or (SO$_4)...$D$...$(SO$_4)$, are linked by strong centrosymmetric hydrogen or deuterium bonds whose O$...$O length is $\approx 2.50$ {\AA}. We…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
The structure of the $N=Z$ nucleus $^{28}$Si is studied by resorting to an IBM-type formalism with $s$ and $d$ bosons representing isospin $T=0$ and angular momentum $J=0$ and $J=2$ quartets, respectively. $T=0$ quartets are four-body…
The work is devoted to particles dynamics simulation in a colloidal drop, when it dries on a substrate and the triple-phase boundary is fixed. Experimental observations [Deegan R. D. et. al., 2000] show a ring deposition on a solid…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na$_2$O)$_{0.25}$(SiO$_2$)$_{0.75}$ (NS3). The model (containig 84 atoms) is obtained by quenching…
This paper deals with the theoretical and numerical analysis of dynamic fracture of dissimilar chain consisting of masses lined by springs. Such a structure exhibits quite different dynamic properties in comparison with a symmetrical…
The discrepancy in nucleation rate densities between simulated and experimental hard spheres remains staggering and unexplained. Suggestively, more strongly sedimenting colloidal suspensions of hard spheres nucleate much faster than weakly…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Dynamical heterogeneities in a colloidal fluid close to gelation are studied by means of computer simulations. A clear distinction between some fast particles and the rest, slow ones, is observed, yielding a picture of the gel composed by…
The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitted to a damped harmonic oscillator (DHO) function. The width…
We propose a framework to calculate the dynamics at the scission point of nuclear fission, based as far as possible on a discrete representation of orthogonal many-body configurations. Assuming axially symmetric scission shapes, we use the…
In this set of five lectures we present a basic toolbox to discuss the dynamics of four dimensional supersymmetric quantum field theories. In particular we overview the program of geometrically engineering the four dimensional…