Related papers: Diffusion of hydrogen in graphite: A molecular dyn…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
Many interstellar complex organic molecules (COMs) are believed to be produced on the surfaces of icy grains at low temperatures. Atomic carbon is considered responsible for the skeletal evolution processes, such as C-C bond formation, via…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…
We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous…
We study the superconducting phase transition, both in a graphene bilayer and in graphite. For that purpose we derive the mean-field effective potential for a stack of graphene layers presenting hopping between adjacent sheets. For…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
Aims. We probe the effect of turbulent diffusion on the chemistry at the interface between a cold neutral medium (CNM) cloudlet and the warm neutral medium (WNM). Methods. We perform moving grid, multifluid, 1D, hydrodynamical simulations…
We derive radial and vertical distributions of HI and H2 gas densities in our Galaxy by using the terminal velocity method. We calculate the molecular fraction (f_mol) defined as the ratio of the molecular hydrogen to total hydrogen gas…
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
The effects of heterogeneous and homogeneous atomizations on combustion dynamics and flame spread rates of multi-droplets are experimentally investigated. The utilized fuel is biodiesel, which is doped with graphene oxide and blended with…
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…
Using helium-3 atom scattering, we have studied the adsorption kinetics, the structure and the diffusional dynamics of atomic hydrogen on the surface of a graphene monolayer on Ni(111). Diffraction measurements reveal a 4$^\circ$ rotated…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…