Related papers: Modelling hydrogen storage in metal hydrides
In this paper, a 3 Dimensional dynamic model of a perforated rectangular metal hydride tank is presented. The metal hydride tank consists of powder LaNi5 and the tubes are organized in the geometry of the rectangular in order to simulate…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
A wide range of natural and industrial processes involve heat and mass transport in porous media. In some important cases the transported substance may undergo phase change, e.g. from liquid to solid and vice versa in the case of freezing…
The Lithium-Boron Reactive Hydride Composite System (Li-RHC) (2 LiH + MgB$_{2}$ / 2 LiBH$_{4}$ + MgH$_{2}$) is a high-temperature hydrogen storage material suitable for energy storage applications. Herein, a comprehensive gas-solid kinetic…
Using molecular dynamics simulations, we study the slow dynamics of supercooled liquids confined in a random matrix of immobile obstacles. We study the dynamical crossover from glass-like to Lorentz-gas-like behavior in terms of the density…
The accurate knowledge of the thermophysical and thermodynamic properties of pure hydrogen and hydrogen mixtures plays an important role in the design and operation of many processes involved in hydrogen production, transport, storage, and…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
We present a numerical and analytical study of the thermal fragmentation of a turbulent flow of interstellar hydrogen. We first present the different dynamical processes and the large range of spatial (and temporal) scales that need to be…
A simple physical conception explaining the experimentally observed temperature dependence of the local mode frequencies in the ordering metal hydrides is proposed. Calculations are performed for bcc vanadium deuterides. The model can be…
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
In the last decade there has been a breakthrough in the construction of theories leading to models for the simulation of atomic scale processes in steel. In this paper the theory is described and developed and used to demonstrate…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
The thermodynamics of hot and dense matter created in heavy-ion collision experiments are usually studied as a system of infinite volume. Here we report on possible effects for considering a finite system size for such matter in the…
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…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…