Related papers: Diffusion of hydrogen in graphite: A molecular dyn…
Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent…
Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R_mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
We report an optical study of charge transport in graphene. Diffusion of hot carriers in epitaxial graphene and reduced graphene oxide samples are studied using an ultrafast pump-probe technique with a high spatial resolution.…
Analytical approximations are constructed for binding energies of hydrogen atoms arbitrarily moving in magnetic fields 7\times10^{11} G to 2\times10^{13} G, typical of magnetic neutron stars.
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…
Hydrogen atom tunneling likely plays a substantial role in the gas-phase chemistry of astrochemical environments. To determine the potential effect that it has on the chemical modeling of aromatic molecules, we screened the kida.uva.2024…
Despite being only one-atom thick, defect-free graphene is considered to be completely impermeable to all gases and liquids. This conclusion is based on theory and supported by experiments that could not detect gas permeation through…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equilibration dynamics contributes to the observed signal.…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
The CREMA collaboration is pursuing a measurement of the ground-state hyperfine splitting (HFS) in muonic hydrogen ($\mu$p) with 1 ppm accuracy by means of pulsed laser spectroscopy. In the proposed experiment, the $\mu$p atom is excited by…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Detonation propagation in a compressible medium wherein the energy release has been made spatially inhomogeneous is examined via numerical simulation. The inhomogeneity is introduced via step functions in the reaction progress variable,…