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 study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The adsorption behavior of the anti-neurodegenerative drug Levodopa (LD) on pristine and aluminum-doped (Al-doped) boron nitride nanotubes (BNNTs) has been investigated in current study using density functional theory (DFT) approach at B3LYP/6-31G** level theory. aim was to improve expand carriers used biomedical systems, i.e., delivery systems. binding qualities pure doped BNNT complexes as ad...

Single-walled carbon nanotube encapsulated in boron nitrite (SWCNT@BNNT) is a novel nanomaterial with one-dimensional van der Waals (1D-vdW) heterostructure. In this paper, we demonstrated that the SWCNT@BNNT has an enhanced optical power tolerance compared to of pristine SWCNT while exhibiting saturable absorption properties. Under intensity 13kW/cm2, lifetime found be 2,270 times longer than ...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

Abstract Herein, we apply a one-step filtration method to obtain boron nitride nanotube (BNNT)-based fabrics incorporating high content of BNNTs and an adhesive thermoplastic polyurethane (TPU). The adsorption behavior TPU on different qualities functionalized was evaluated in two-solvent system contrasted with carbon nanotubes, pointing differences surface interaction. BNNT quality affected no...

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were ...

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were ...