Related papers: Sieving hydrogen based on its high compressibility
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
Recently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon…
We find that ferromagnetism can be induced in carbon nanotubes (CNTs) by introducing hydrogen. Multiwalled CNTs grown inside porous alumina templates contain a large density of defects resulting in significant hydrogen uptake when annealed…
The characterisation of the atomic and molecular hydrogen content of high-redshift galaxies is a major observational challenge that will be addressed over the coming years with a new generation of radio telescopes. We investigate this…
Nonspecific molecular adsorption like airborne contamination occurs on most surfaces including those of 2D materials and alters their properties. While the surface contamination is studied using a plethora of techniques, the effect of…
Nanoscale films play a central role in biology and osmotic separations. Their water/salt selectivity is often regarded as intrinsic property, favoring thinner membranes for faster permeation. Here we highlight and quantify a fundamental…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C60. Narrow infrared absorption lines at the temperature of 6K correspond to vibrational excitations in combination with…
We set up an evolutionary algorithm combined with density functional tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates…
Geometry incommensurability between weakly coupled shells in multi-walled carbon nanotubes is shown to be the origin of unconventional electronic conduction mechanism, power-law scaling of the conductance, and remarkable magnetotransport…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…
Molecular hydrogen has an important role in the early stages of star formation as well as in the production of many other molecules that have been detected in the interstellar medium. In this review we show that it is now possible to study…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
We have performed parameter-free calculations of electron transport across a carbon molecular junction consisting of a C$_{60}$ molecule sandwiched between two semi-infinite metallic carbon nanotubes. It is shown that the Landauer…
We investigate the observability of hydrogen molecules in absorption. The absorption efficiency of the hydrogen molecules become comparable with or larger than that of the dust grains in the metal-poor condition expected in the early…
The immiscibility of hydrogen-helium mixture under the temperature and pressure conditions of planetary interiors is crucial for understanding the structures of gas giant planets (e.g., Jupiter and Saturn). While the experimental probe at…
Because they may provide ultrathin, high-flux, and energy-efficient membranes for precise ionic and molecular sieving in aqueous solution, GO membranes (partially oxidized, stacked sheets of graphene) have shown great potential in water…