In this article, we examine the elastic properties of boron-nitride nanotubes, which are embedded in amorphous silicon-boron-nitride ceramics. We employ molecular dynamics simulations using the Parrinello-Rahman approach. To this end, all systems are modeled with a reactive many-body bond order potential due to Tersoff, which is able to describe covalent bonding accurately. We apply external st...

We perform ab initio density functional calculations to study the flow of water, methanol, and dimethyl ether through nanotubes carbon boron nitride with different diameters chiralities. The liquids we choose are important solvents, water methanol being polar nonpolar. In terms activation barriers for liquid transport, find molecular-level drag decrease decreasing nanotube diameter but be rathe...

Electrical sensitivity of a Boron Nitride Nano Tube (BNNT) was examined toward hydroquinone (C6H4(OH)2), cyanogens (C2N2), methylacetylene (C3H4), ethylacetylene (C4H6), aniline (C6H5NH2), ethanol (C2H5OH), pyrrole (C4H...

Water-filled nanometer-scale porous structures have gained considerable attention over the past decade due to their enormous promise in substantially improving the performance and efficiency of many applications such as biological/chemical systems,1-3 water purification systems,4 fuel cell devices,5 etc. Single-walled carbon nanotubes (SWCNTs), due to their extraordinary physical and chemical p...

in this research, we studied the structure, properties and nmr parameters of interaction f2 gas with pristine and 3c-doped (8, 0) zigzag models of boron phosphide nanotubes (bpnts). in order to reach these aims, we considered four different configurations for adsorption of f2gas on the outer and inner surfaces of bpnts. the structures of all models were optimized by using density functional the...

In recent years, the ternary boron carbonitride (BCN) nanotubes have attracted increasing interests because of their unique electronic properties and potential technological applications. A prime advantage of the BCN nanotubes over their carbon counterparts is the relative simplicity in manipulating the electronic structures. Theoretical calculations have predicted that the band gap of BCN nano...

High electron mobility of graphene has enabled their application in high-frequency analogue devices but their gapless nature has hindered their use in digital switches. In contrast, the structural analogous, h-BN sheets and BN nanotubes (BNNTs) are wide band gap insulators. Here we show that the growth of electrically insulating BNNTs on graphene can enable the use of graphene as effective digi...