Related papers: Hydrogen diffusion in garnet: insights from atomis…
Dynamical systems having many coexisting attractors present interesting properties from both fundamental theoretical and modelling points of view. When such dynamics is under bounded random perturbations, the basins of attraction are no…
Hydrous minerals contribute largely to the transport and distribution of water into the mantle of earth to regulate the process of deep-water cycle. Brucite is one of the simplest layered dense hydrous mineral belonging to MgO-SiO2-H2O…
Neutral hydrogen 21 cm transition is a useful tracer of the neutral interstellar medium. However, inferring physical condition from the observed 21 cm absorption and/or emission spectra is often not straightforward. One complication in…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…
The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…
We present two results concerning the spin (or pseudo spin) dynamics of trapped quantum gases in the hydrodynamic regime described by the Leggett equations. First, we apply perturbation theory to extend the ``bounded diffusion'' description…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
We use molecular dynamics simulations to investigate the tracer diffusion in a sea of polymers with specific binding zones for the tracer. These binding zones act as traps. Our simulations show that the tracer can undergo normal yet…
The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first principle calculations, the preferences are studied…
We demonstrate the feasibility of using optical transmission to determine concentration-dependent hydrogen diffusion coefficients and activation energies of thin metallic glass films over a wide range of temperatures and concentrations. The…
We consider a hydrogen atom confined in time-dependent trap created by a spherical impenetrable box with time-dependent radius. For such model we study the behavior of atomic electron under the (non-adiabatic) dynamical confinement caused…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $\mathbf c$ axis and…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
Understanding the non-equilibrium dynamics of gauge theories remains a fundamental challenge in high-energy physics. Indeed, most large scale experiments on gauge theories intrinsically rely on very far-from equilibrium dynamics, from…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
Systematic first-principles molecular dynamics (MD) simulations with long simulation times (7-13 ps) for phase IV of solid hydrogen using different supercell sizes of 96, 288, 576, and 768 atoms established that the diffusive proton motions…