This review article focuses on our recent studies on novel soft materials consisting of carbon nanotubes. Single-walled carbon nanotubes, when suspended in imidazolium ion-based ionic liquids and ground in an agate mortar, form physical gels (bucky gels), where heavily entangled bundles of carbon nanotubes are exfoliated to give highly dispersed, much finer bundles. By using bucky gels, the fir...

A qualitative description of the electronic structure of single-wall carbon nanotubes from a chemical perspective is presented using real-space orbital representations and traditional concepts of aromaticity, orbital symmetry and frontier orbitals. This unusual view of carbon nanotubes allows us to merge the solid-state physics description of band structures with the molecular orbitals framewor...

A theoretical description of electron spin resonance (ESR) in 1D interacting metals is given, with primary emphasis on carbon nanotubes. The spin-orbit coupling is derived, and the resulting ESR spectrum is analyzed using a low-energy field theory. Drastic differences in the ESR spectra of single-wall and multiwall nanotubes are found. For single-wall tubes, the predicted double peak spectrum i...

volumetric techniques were employed to study the adsorption of co2 on a purified multi-wall carbon nanotubes (mwnt’s) sample, as a mesoporous material, at isothermal conditions of 288, 293 and 298 k and pressures ranging from 30 to 150 kpa. langmuir, freundlich and sips equations were used to represent the isotherms. also the parameters of these fitted isotherm models have been determined. the ...

Carbon fiber nanotubes are a relatively new material with amazing physical and electrical properties. In this paper we report the results of the first-principles calculations for the elastic properties of several single-wall carbon nanotubes (SWNT) with diameters between 4 and 17 !. We show that the torsional and axial strain potential energy curves can be well described in terms of the experim...

Catalytic action of Ni atoms in the growth of single-wall carbon nanotubes is investigated using tight-binding molecular dynamics and ab initio methods. Our results demonstrate this to be a two step process in which the Ni atom first creates and stabilizes defects in nanotubes. The subsequent incorporation of incoming carbon atoms anneals the Ni-stabilized defects freeing the Ni atom to repeat ...

To realize the incredible structural applications potential of carbon nanotubes, it is important to characterize their material response. Molecular simulations offer advantages over physical testing due to their cost effectiveness, versatility and precision. Two continuum models for single wall nanotubes (SWNT) were previously developed based on the results from molecular simulations using two ...

We examine a variant of so-called carbon nanotube peapods by packing C60 molecules inside the open edge ducts of collapsed carbon nanotubes. C60 insertion is accomplished through a facile single-step solution-based process. Theoretical modeling is used to evaluate favorable low-energy structural configurations. Overfilling of the collapsed tubes allows infiltration of C60 over the full cross-se...

Using concepts of hierarchical multi-scale modeling, we report development of a mesoscopic model for single wall carbon nanotubes with parameters completely derived from full atomistic simulations. The parameters in the mesoscopic model are fit to reproduce elastic, fracture and adhesion properties of carbon nanotubes, in this article demonstrated for (5,5) carbon nanotubes. The mesoscale model...

We use ab initio density-functional calculations to study hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures, locally weakening the carbon bonds and releasing stress. For particular structural arrangements, hydrogen helps to relieve the acc...