Related papers: Ab-initio simulation of high-temperature liquid se…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
In this paper we demonstrate that the weak temperature dependence of structure factor of supercooled liquids, a defining feature of the glass transition, is a consequence of the averaging of the scattering intensity either due to the use of…
Molecular Dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the $(111)$ surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While…
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner…
We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of…
The intermittency of turbulent superfluid helium is explored systematically in a steady wake flow from 1.28 K up to T>2.18K using a local anemometer. This temperature range spans relative densities of superfluid from 96% down to 0%,…
The structure of 1,3,5_triphenylbenzene C6H3(C6H5)3 at 473 K was investigated using the X-ray diffraction method. The measurements of scattered radiation intensity were performed in a wide range of wave vector. For the first time the…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Recent experiments on active materials, such as dense bacterial suspensions and microtubule-kinesin motor mixtures, show a promising potential for achieving self-sustained flows. However, to develop active microfluidics it is necessary to…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Using molecular dynamics computer simulations we investigate the aging dynamics of a gel. We start from a fractal structure generated by the DLCA-DEF algorithm, onto which we then impose an interaction potential consisting of a short-range…
We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
By use of the recurrent relation approach (RRA) we study the microscopic dynamics of liquid aluminium at T=973 K and develop a theoretical model which satisfies all the corresponding sum rules. The investigation covers the inelastic…