Related papers: Sieving hydrogen based on its high compressibility
We report on laboratory measurements of molecular hydrogen formation and recombination on an olivine slab as a function of surface temperature under conditions relevant to those encountered in the interstellar medium. On the basis of our…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
Interior models of Uranus and Neptune often assume discrete layers, but sharp interfaces are expected only if major constituents are immiscible. Diffuse interfaces could arise if accretion favored a central concentration of the least…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
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 work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
When a fluid carrying a passive solute flows quickly through porous media, three key macroscale transport mechanisms occur. These mechanisms are diffusion, advection and dispersion, all of which depend on the microstructure of the porous…
A novel method is presented which allows the characterization of diameter selective phenomena in SWCNTs. It is based on the transformation of fullerene peapod materials into double-wall carbon nanotubes and studying the diameter…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
Using argon as the working fluid in an internal combustion engine holds the potential of substantially enhancing thermal efficiency because of its high specific heat ratio. Burning hydrogen, not with air but with pure oxygen, in a…
The hydrogen bond is a fundamental ingredient to stabilize the DNA and RNA macromolecules. The main contribution of this work is to describe quantitatively this interaction as a consequence of the quantum confinement of the hydrogen. The…
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
In this study, using nonequilibrium molecular dynamics simulation, the water flow in carbon nanocones is studied using the TIP4P/2005 rigid water model. The results demonstrate a nonuniform dependence of the flow on the cone apex angle and…
The energy absorption on nanometer scale is vital for many bio and chemical systems. We report here that a two times amplification in absorption efficiency can be achieved by water molecules confined in carbon nanotubes with small radius,…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
Ion hydrations are ubiquitous in natural and fundamental processes. A quantitative analysis of a novel CO2 sorbent driven by ion hydrations was presented by molecular dynamics (MD). We explored the humidity effect on the diffusion and…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…