Related papers: Modelling hydrogen storage in metal hydrides
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
Accurate prediction of self-pressurization in cryogenic tanks requires resolving the coupled effects of heat ingress, natural convection, and phase change. This work introduces a segregated numerical framework in which the liquid and vapor…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
Superconductivity of a micron-sized hydride sample measured between metal probes under extreme pressure could be considered as a macroscopic quantum tunnelling phenomenon through metal-hydride-metal. The energy barrier height of hydride is…
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…
Conventional molecular dynamics simulation has been used to determine melting temperature of highly compressed classical molecular hydrogen in a wide range of pressures and temperatures using non-empirical atom-atom potentials…
In the past few decades, great efforts have been devoted to studying heat transfer on the nanoscale due to its importance in multiple technologies such as thermal control and sensing applications. Heat conduction through the nanoconfined…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…
Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
The last years saw a renewal of interest for hypersonic research in general and regenerative cooling specifically, with a large increase of the number of dedicated facilities and technical studies. In order to quantify the heat transfer in…
Estimating the temperature and metal abundance of the intracluster and the intragroup media is crucial to determine their global metal content and to determine fundamental cosmological parameters. When a spatially resolved temperature or…
The interplay of slow dynamics and thermodynamic features of dense liquids is studied by examinining how the glass transition changes depending on the presence or absence of Lennard-Jones-like attractions. Quite different thermodynamic…
Hydrogen plays an important role in driving decarbonization within the current global energy landscape. As hydrogen infrastructures rapidly expand beyond their traditional applications, there is a need for comprehensive safety practices,…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…