In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Single- and multiwalled carbon nanotubes have been covalently functionalized with free-base porphyrin. The quantity of porphyrin linked to the surface was determined from thermogravimetric and UV-vis analysis. A reversible protonation equilibrium between the attached porphyrin and the residual acid groups of the carbon nanotubes has been identified. Steady-state fluorescence emission spectrum o...

Vertically-aligned carbon nanotubes possess many advantages for a wide range of multifunctional applications. Along with the controlled growth of aligned/micropatterned carbon nanotubes, surface modification of vertically-aligned carbon nanotubes are essential in order to meet specific requirements demanded for particular applications. While many innovative synthetic methods have been developed...

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

Carbon nanotubes±Fe±Al2O3 massive composites have been prepared by hot-pressing the corresponding composite powders, in which the carbon nanotubes are arranged in bundles smaller than 100 nm in diameter and several tens of micrometers long, forming a web-like network around the Fe±Al2O3 grains. In the powders, the quantity and the quality of the carbon nanotubes both depend on the Fe content (2...

In this work, we probed the effects of shear flow on the alignment of dispersed single-walled carbon nanotubes in polymer solutions. Two different systems were compared: Single-walled carbon nanotubes dispersed using an anionic surfactant and single-walled carbon nanotubes dispersed using an anionic surfactant and a weakly binding polymer. It was determined that the addition of the weakly bindi...

Here we present a hybrid approach to functionalize multi-walled carbon nanotubes in aqueous solution, exploring a non-covalent binding strategy. We focus on formation of hybrid complexes consisting of carbon nanotubes decorated by single stranded DNA, non-covalently attached using surfactants as intermediate layers. Unlike single walled carbon nanotubes, revealing easy side wall wrapping of DNA...

Molecular dynamics simulations are used to study the hydrophobic-hydrophilic behavior of carbon nanotubes in water. We report contact angles for tube diameters ranging from 25 to 75 Å and for droplets containing up to 4632 water molecules. Furthermore, we investigate the interaction between two carbon nanotubes immersed in water and we extract a the hydration acting between the tubes. We find t...

Here we present a hybrid approach to functionalize multi-walled carbon nanotubes in aqueous solution, exploring a non-covalent binding strategy. We focus on formation of hybrid complexes consisting of carbon nanotubes decorated by single stranded DNA, non-covalently attached using surfactants as intermediate layers. Unlike single walled carbon nanotubes, revealing easy side wall wrapping of DNA...