Related papers: High-precision molecular dynamics simulation of UO…
In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parameterized from first-principles…
Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressions for transport coefficients, and is equivalent to assuming…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumulation of the resulting defects gives rise to the evolution in…
We report the results of the experiment aimed at measuring the mobility of O2- ions in dense argon gas in the temperature range 180 K < T < 300 K. We show that an adequate theoretical description of the data is obtained by using the…
The intrinsic optical properties and peculiarities of the energy structure of hafnium dioxide largely determine the prospects for applying the latter in new generation devices of optoelectronics and nanoelectronics. In this work, we have…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
The power spectral density (PSD) is a central frequency-domain descriptor of stochastic processes. While PSDs have been studied for Brownian motion and a few anomalous diffusion processes, the spectral densities of active nonequilibrium…
The hydrogen ions in the superionic ice can move freely, playing the role of electrons in metals. Its electromagnetic behavior is the key to explaining the anomalous magnetic fields of Uranus and Neptune. Based on the ab initio evolutionary…
Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
Flame propagation through a non-volatile solid-fuel suspension is studied using a simplified, time-dependent numerical model that considers the influence of both diffusional and kinetic rates on the particle combustion process. It is…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
We have studied radiofrequency capacitively coupled plasmas in pure O2 using single mode laser cavity ringdown spectroscopy of oxygen atoms at 630 nm. The absolute atom densities and translational temperatures were determined over a range…
Thermal dissociation and recombination of molecular hydrogen, H_2, in the atmospheres of ultra-hot Jupiters (UHJs) has been shown to play an important role in global heat redistribution. This, in turn, significantly impacts their planetary…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…