Related papers: Ab-initio molecular dynamics simulation of hydroge…

Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the "quasi-equilibrium" kinetic equation which…

When water molecules are confined to nanoscale spacings, such as in the nanometer size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures ($\sim$ 150 K), leading to a metastable liquid…

We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…

Presently, it is well established that fission of excited nuclei is a dynamical process being a subject of fluctuations and dissipation. In the literature, there are indications that, at the compact nucleus shapes, the strength of nuclear…

The short--time self diffusion coefficient of a sphere in a suspension of rigid rods is calculated in first order in the rod volume fraction. For low rod concentrations the correction to the Einstein diffusion constant of the sphere is a…

In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen…

Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…

In the dynamic diffusion limit of radiation hydrodynamics, advection dominates diffusion; the latter primarily affects small scales and has negligible impact on the large scale flow. The radiation can thus be accurately regarded as an ideal…

Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

In the perspective of long term geological storage, high level nuclear wastes will be overpacked in low carbon steel containers. In that context, we have studied the influence of oxygen dissolved in water on iron corrosion. Therefore,…

Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in…

Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…

We compare the mass and internal distribution of atomic hydrogen (HI) in 2200 present-day central galaxies with M_star > 10^10 M_Sun from the 100 Mpc EAGLE Reference simulation to observational data. Atomic hydrogen fractions are corrected…

In undercooled liquids, the anharmonicity of the interatomic potentials causes a volume increase of the inherent structures with increasing energy content. In most glass formers, this increase is stronger than the vibrational Gr\"uneisen…

The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…

To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…

The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…

Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…

Helium spin echo experiments combined with ab initio-based Langevin molecular dynamics simulations are used to quantify the adsorbate-substrate coupling during the thermal diffusion of Na atoms on Cu(111). An analysis of trajectories within…