Methane adsorption onto single-wall boron nitride nanotubes (BNNTs) and carbon
nanotubes (CNTs) was studied using the density functional theory within the generalized …

The physisorption of methane in idealized bundles of single walled carbon nanotubes
(SWCNT) is investigated in detail in this work employing computational. Several aspects …

To improve the methane (CH4) storage performance of graphene oxide (GO), molecular
dynamics (MD) simulations and density functional theory (DFT) calculation were employed …

The current studies focused mostly on the promotion effects of nano-sized carbon nanotubes
on hydrates, while the effect of carbon microtubes on the kinetics of methane hydrate …

Carbon materials, coal-bed methane and shale gas reservoirs contain various carbon pore
geometries like slit and cylinder. Simplified local density (SLD) model is a beneficial and …

Abstract Using the DFT-B3LYP calculations we investigate the adsorption of Li atom on
CNT, BNNT, AlNNT and SiCNT. We found that Li atom can be chemisorbed on zig-zag …

We investigate the interaction of single-walled carbon nanotubes (SWCNTs) and methane
molecule from the first principles. Adsorption energies are calculated, and methane affinities …

The possibility of effective adsorption accumulation of vapors of liquefied methane natural
gas (LNG) using carbon porous structures was studied. To assess the efficiency of …

We investigate the feasibility of the B36N36 as well as C60 fullerene nanocages for natural
gas storage using first-principles calculations at the Density Functional level of Theory …

With the decrease in feature size in semiconductor manufacturing, molecular contamination
problems are increased significantly. In order to optimize the yields in wafer fabrication units …