Using density functional theory and an implicit solvation model, the relationship between the topology of boron nitride (BN) nanomaterials and the protonated/deprotonated states of amino acid analogues is investigated. In the solvated phase, the calculated results show distinct “physisorbed versus chemisorbed” conditions for the analogues of arginine (Arg)and aspartic acid (Asp)-conjugated BN n...

In this paper, free vibration analysis of a polymer-based nano-composite beam reinforced by boron-nitride nanotubes and subjected on elastic foundation, is studied. Smooth and defect-free nanotubes with uniform and directly- orientated in matrix are intended. Also, nanotubes’ distribution in the thickness direction of beam is regarded as a uniform distribution of the three different targeted on...

boron toxicity usually occurs in arid and saline soils. among all the pollutant'sresource, irrigation water is the most important factor in boron elevating in the soil.modification of boron-rich soils is difficult and in this case, resistant varieties can playan important role in increasing the cultivation in areas with high boron level. to assessthe effects of different concentrations of ...

The recent observation of high flexibility in buckled boron nitride nanotubes (BNNTs) contradicts the pre-existing belief about BN nanotube brittleness due to the partially ionic character of bonding between the B and N atoms. However, the underlying mechanisms and relationships within the nanotube remained unexplored. This study reports for the first time the buckling mechanism in multi-walled...

We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellmann-Feynman ...

The frictional properties of individual multiwalled boron nitride nanotubes (BN-NTs) synthesized by chemical vapour deposition (CVD) and deposited on a silicon substrate are investigated using an atomic force microscope tip sliding along (longitudinal sliding) and across (transverse sliding) the tube's principal axis. Because of the tube's transverse deformations during the tip sliding, a large...