Related papers: Modelling hydrogen storage in metal hydrides
New ternary Mg-Ni-Mn intermetallics have been successfully synthesized by High Energy Ball Milling (HEBM) and have been studied as possible materials for efficient hydrogen storage applications. The microstructures of the as-cast and milled…
Large-scale electrical and thermal currents in ordinary metals are well approximated by effective medium theory: global transport properties are governed by the solution to homogenized coupled diffusion equations. In some metals, including…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
Our goal is the mathematical analysis of a two phase (liquid and gas) two components (water and hydrogen) system modeling the hydrogen displacement in a storage site for radioactive waste. We suppose that the water is only in the liquid…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
We report on hydrogen adsorption and desorption on titanium-covered graphene in order to test theoretical proposals to use of graphene functionalized with metal atoms for hydrogen storage. At room temperature titanium islands grow with an…
The solidification behavior of liquid metal in a container under rapid cooling process is one of the major concerns to be analyzed. In order to analyze its fundamental behavior, a three- dimensional (3D) fluid dynamics simulation was…
We study the evolution of rotational response of a hydrodynamic model of a two-component superfluid with a non-dissipative drag interaction, as the system undergoes a transition into a paired phase at finite temperature. The transition…
This work studies the heat equation in a two-phase material with spherical inclusions. Under some appropriate scaling on the size, volume fraction and heat capacity of the inclusions, we derive a coupled system of partial differential…
A possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and superconductivity of hydrogen are yet to be unambiguously demonstrated in the laboratory and may require…
The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
Granular materials fluidized by a rapidly vibrating bottom plate often develop a fascinating density inversion: a heavier layer of granulate supported by a lower-density region. We employ the Navier-Stokes granular hydrodynamics to follow a…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
The dynamical behavior of a kind of models with hierarchically constrained dynamics is investigated. The models exhibit many properties resembling real structural glasses. In particular, we focus on the study of time-dependent temperature…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…