相关论文: Stabilizing $\gamma$-MgH$_2$ at Nanotwins in Mecha…
Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
We have studied thermodynamics of the Mg-B system with the modeling technique CALPHAD using a computerized optimization procedure. Temperature-composition, pressure-composition, and pressure-temperature phase diagrams under different…
Carbon nanotube (CNT)-reinforced nickel matrix composites with different concentrations were processed by high pressure torsion (HPT). We thoroughly characterized the CNT agglomerates' spatial arrangement at different stages of deformation…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
This study explores the stabilization mechanisms of concentrated emulsions with tunable morphology using amphiphilic polymer-grafted nanoparticles (PGNPs). We employ coarse-grained molecular simulations to investigate concentrated…
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen Based Energy Storage recently published two review papers…
The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
Deformation twinning is an important deformation mechanism in a variety of materials, including metals and ceramics. This deformation mechanism is particularly important in low-symmetry hexagonal close-packed (hcp) metals such as Magnesium…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
High-harmonic generation (HHG) in condensed-matter systems is both a source of fundamental insight into quantum electron motion and a promising candidate to realize compact ultraviolet and ultrafast light sources. Here we argue that the…
The paper concerns the nanopowder high-speed, $10^4$ - $10^9$ s${}^{-1}$, compaction processes modeling by a two-dimensional granular dynamics method. Nanoparticles interaction, in addition to known contact laws, included dispersive…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
Gelation of colloidal nanocrystals (NCs) emerged as a strategy to preserve inherent nanoscale properties in multiscale architectures. Yet available gelation methods still struggle to reliably control nanoscale optical phenomena such as…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
Confinement has been suggested as a tool to tune the self-assembly properties of nanoparticles, surfactants, polymers and colloids. In this way, we explore the phase diagram of Janus nanoparticles using Molecular Dynamics simulations. The…
We present a constrained formulation of Dedner et al's hyperbolic/parabolic divergence cleaning scheme for enforcing the \nabla\dot B = 0 constraint in Smoothed Particle Magnetohydrodynamics (SPMHD) simulations. The constraint we impose is…