Related papers: Diffusion of hydrogen in graphite: A molecular dyn…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…
We examine the chemical and emission properties of mildly irradiated (G0=1) magnetised shocks in diffuse media (nH=10^2 to 10^4 /cm3) at low to moderate velocities (from 3 to 40 km/s). Results: The formation of some molecules relies on…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
We report results from a FUSE survey of interstellar molecular hydrogen (H2) in the Galactic disk toward 139 O-type and early B-type stars at Galactic latitudes $|b| < 10^{\circ}$, with updated photometric and parallax distances. The H2…
We have mapped the warm molecular gas traced by the H_2 S(0) - H_2 S(5) pure rotational mid-infrared emission lines over a radial strip across the nucleus and disk of M51 (NGC 5194) using the Infrared Spectrograph (IRS) on the Spitzer Space…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
The sticking probability of cold atomic hydrogen on suspended graphene calculated by Lepetit and Jackson [Phys. Rev. Lett. {\bf 107}, 236102 (2011)] does not include the effect of fluctuations from low-frequency vibrations of graphene.…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Ceria has been extensively studied since it has many applications in diverse research fields. However, the mechanism of the hydrogen dynamics, especially the diffusion kinetics on a microscopic level is still unclear as the experimental…
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or…