Separation of cyanide, as a model contaminant, from aqueous solution was investigated using molecular dynamics simulations. In this research, cyanide separation was investigated using armchair silicon carbide (SiC) nanotubes of four different diameters at different applied pressures. The systems included (5,5), (6,6), (7,7) and (8,8) SiC nanotubes placed between two graphene sheets, and an exte...

MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10)) carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 water molecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMW potential according to which, besides the well-known linear water dimer bifurcated and inverted water dimers are metastable. In all cases, it was found ...

Stimulated by recent advances in isolating graphene and similarities to single-wall carbon nanotubes, simulations were performed to assess the effects of static disorder on the conductance of metallic armchair- and zigzag-edge graphene nanostrips. Both strip types were found to have outstanding ballistic transport properties in the presence of a substrate-induced disorder. However, only the zig...

Previous energetic considerations have led to the belief that carbon nanotubes (CNTs) of 4 A in diameter are the smallest stable CNTs. Using high-resolution transmission electron microscopy, we find that a stable 3 A CNT can be grown inside a multiwalled carbon nanotube. Density functional calculations indicate that the 3 A CNT is the armchair CNT(2,2) with a radial breathing mode at 787 cm(-1)...

Objective(s): The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. Whereas carbon nanotubes (CNTs) have been discussed for nanomedicine applications and in particular as drug delivery systems. The capability of armchair (5, 5) SWCNT -based drug delivery system in the therapy of anticancer has been investigated...

In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...

Using the Landauer-Büttiker formalism, we calculate the effect of structural twist on electron transport in conducting carbon nanotubes. We demonstrate that even a localized region of twist scatters the propagating π electrons and induces the opening of a (pseudo-) gap near the Fermi level. The subsequent conductance reduction may be compensated by an applied axial magnetic field, leading to a ...

The propagation of a localized ring nonlinear wave in carbon nanotubes (CNTs) armchair type has been explored using the MD/DFTB method. It is unambiguously shown that considered waves are soliton-type. Herewith, higher velocity an initial perturbation, steady-state soliton. established at high excitation energy time period 0.1-0.2 ps soliton moves speed range 245-270 Angstrem/ps, which approxim...