Related papers: Structural properties of various sodium thiogerman…
The thermal conductivity of glasses is well-known to be significantly harder to theoretically describe compared to crystalline materials. Because of this fact, the fundamental understanding of thermal conductivity in glasses remain…
Using molecular dynamics simulations, we have studied the atomic correlations characterizing the second peak in the radial distribution function (RDF) of metallic glasses and liquids. The analysis was conducted from the perspective of…
When liquids are cooled rapidly, they bypass crystallization and instead enter a supercooled state and then a glass state. Previous studies have shown that the static structure factors of high-temperature liquids, supercooled liquids, and…
Bioactive glasses release ions such as sodium when implanted in the human body. However, an excess of the released ions can cause problems related to cytotoxicity. The ion release control is considered one of the primary challenges in…
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where…
PbSe-doped silicate glasses were studied through wide-angle X-ray diffraction (WXRD) and small-angle neutron scattering (SANS). PbSe nanoparticles in the glasses were produced due to the secondary heat treatment at different temperatures…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…
The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low…
The purpose of this work is to study the change in the structure of the Ge-Se network upon doping with Ag. The total structure factor S(Q) for two samples has been measured by neutron diffraction using the two-axis diffractometer dedicated…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
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…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Colloidal particles, which are ubiquitous, have become ideal testing grounds for the structural glass transition (SGT) theories. In these systems glassy behavior is manifested as the density of the particles is increased. Thus, soft…
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size ($\sigma_N$) smaller than the polymer radius of gyration $R_g$. We find that…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…