Related papers: High-precision molecular dynamics simulation of UO…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…
Bodies in relative motion separated by a gap of a few nanometers can experience a tiny friction force. This non-contact dissipation can have various origins and can be successfully measured by a sensitive pendulum atomic force microscope…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
The reionization of the second electron of helium shapes the physical state of intergalactic gas at redshifts between 2 < z < 5. Because performing full in situ radiative transfer in hydrodynamic simulations is computationally expensive for…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
H$_2$O is a key molecule in characterizing atmospheres of temperate terrestrial planets, and observations of transmission spectra are expected to play a primary role in detecting its signatures in the near future. The detectability of…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
Au-Cu bimetallic nanoparticles (NPs) grown on TiO 2 (110) have been followed in-situ using grazing incidence x-ray diffraction and x-ray photoemission spectroscopy from their synthesis to their exposure to a CO/O 2 mixture at low pressure…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
Light-matter interactions lie at the heart of our exploration of exoplanetary atmospheres. Interpreting data obtained by remote sensing is enabled by meticulous, time- and resource-consuming work aiming at deepening our understanding of…
The present work revisits the problem of modelling the real gaseous detonation dynamics at the macro-scale by simple steady one-dimensional (1D) models. Experiments of detonations propagating in channels with exponentially expanding…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
Recent measurements on 2d materials tuning between fractional quantum anomalous Hall phases and a plethora of correlated electronic states call for a detailed understanding of the dynamics of anyons. Here we develop a general theory of the…
The effects of Gd doping and O vacancies on the magnetic interaction and Curie temperature of EuO are studied using first-principles calculations. Linear response calculations in the virtual crystal approximation show a broad maximum in the…