Molecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones

Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride

The growth of single-walled carbon nanotubes (SWCNTs) with predefined structure is of great importance for both fundamental research and their practical applications. Traditionally, SWCNTs are grown from a metal catalyst with a vapor-liquid-solid mechanism, where the catalyst is in liquid state with fluctuating structures, and it is intrinsically unfavorable for the structure control of SWCNTs....

DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube

The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space o...

Vibroelectronic Properties of Functionalized Single- Walled Carbon Nanotubes and Double-walled Boron Nitride Nanotubes

Adsorption of 1-chloro-4-nitrobenzene from aqueous solutions onto single-walled carbon nanotubes

In this study adsorption of 1-chloro-4-nitrobenzene on single walled carbon nanotubes has been investigated.  The effect of contact time, pH, initial concentration of 1-chloro-4-nitrobenzene, adsorbent dosage and temperature on its adsorption has been carried out in order to find optimum adsorption conditions. Adsorption isotherms and related constants were also determined. Results showed that ...

Adsorption of 1-chloro-4-nitrobenzene from aqueous solutions onto single-walled carbon nanotubes

In this study adsorption of 1-chloro-4-nitrobenzene on single walled carbon nanotubes has been investigated.  The effect of contact time, pH, initial concentration of 1-chloro-4-nitrobenzene, adsorbent dosage and temperature on its adsorption has been carried out in order to find optimum adsorption conditions. Adsorption isotherms and related constants were also determined. Results showed that ...

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.

Collision and adsorption of hydrogen with high incident kinetic energies on a single-walled boron nitride (BN) nanotube have been investigated. Molecular-dynamics (MD) simulations indicate that at incident energies below 14 eV hydrogen bounces off the BN nanotube wall. On the other hand, at incident energies between 14 and 22 eV each hydrogen molecule is dissociated at the exterior wall to form...