One-dimensional (1D) boron nitride nanotube (BNNT) and 2D hexagonal BN (h-BN) are attractive for demonstrating fundamental physics and promising applications in nano-/microscale devices. However, there is a high anisotropy associated with these BN allotropes as their excellent properties are either along the tube axis or in-plane directions, posing an obstacle in their widespread use in technol...

We performed integrated modelling of the chemical pathways formation for boron nitride nanotube (BNNT) precursors during high-temperature synthesis in a B/N2 mixture. Modelling includes quantum chemistry, quantum-classical molecular dynamics, thermodynamic, and kinetic approaches. It is shown that BN compounds are formed interaction N2 molecules with small clusters (N2 molecule fixation) rather...

Boron nitride nanotubes (BNNTs) are a very promising reinforcement for future high-performance composites because of their excellent thermo-mechanical properties. To take full advantage BNNTs in composite materials, it is necessary to have comprehensive understanding the wetting characteristics various resins. Molecular dynamics (MD) simulations provide an accurate and efficient approach establ...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of me...

Methane adsorption onto single-wall boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) was studied using the density functional theory within the generalized gradient approximation. The structural optimization of several bonding configurations for a CH4 molecule approaching the outer surface of the (8,0) BNNT and (8,0) CNT shows that the CH4 molecule is preferentially adsorbed onto the...

Molecular mechanics results show that a hexagonal boron nitride (h-BN) membrane can spontaneously assemble on the single-walled boron nitride nanotube (BNNT) in a scroll or helical manner, showing an interesting dependence on h-BN width. The size of BNNTs should meet the required conditions to guarantee self-assembly. Further analyses of energy components and structural geometry show that this ...

Hyphenated electrospinning electrospraying is a versatile method for synthesizing polymeric functional materials with fascinating and tuneable characteristics. In this paper, previously unreported clusters of boron nitride nanotubes (BNNTs) their hybrid nanofibers ɛ-polycaprolactone (PCL) were fabricated successfully. For instance, biocompatible nano fibrous mat may have potent to encapsulate c...

There is a compelling reason to design cost-effective sensors detect and measure harmful molecules such as dichlorosilane (H 2 SiCl ) in the air. In this work, density functional theory (DFT) has been used study nature of intermolecular interactions between H gas molecule with single-walled pristine, Al-doped, Ga-doped boron nitride nanotubes (BNNT, BNAlNT, BNGaNT, respectively) investigate the...

Abstract One of the foremost challenges in boron nitride nanotube (BNNT) community is selective separation BNNTs from as-produced mixture various hexagonal BN (hBN) phases. Recently, a polymer with pyridine group, poly(4-vinylpyridine) (P4VP) has proven to be effective for BNNT dispersion. Here, we performed all-atom molecular dynamics simulations elucidate dispersion mechanism by characterizin...