The influence of flexible walls on the self-diffusion of CH4 in an isolated single walled carbon nanotube, as an example, is studied by molecular dynamics simulations. By simulating the carbon nanotube as a flexible framework we demonstrate that the flexibility has a crucial influence on self-diffusion at low loadings. We show how this influence can be incorporated in a simulation of a rigid na...

The molecular engineering of an electrode surface is of paramount importance for the development of electrochemical devices with region-specific electron-transfer capabilities. As they have a unique one-dimensional molecular geometry and excellent electronic properties, carbon nanotubes (CNTs) have been widely used as functional electrodes in various electrochemical systems. Indeed, carbon nano...

The adsorption of pyrazolone(HPMSP), Calix[4]-arene,Cu and Cs, on carbon nanotube(CNT) atroom temperature has been investigated using spectroscopy.Uv spectroscopy indicated that pyrazolone molecules adsorbed on carbon nanotube at roomtemperature in compared calix[4]- arene molecules adsorbed approximately same.The amount ofpyrazolone(HPMSP) adsorb 3.8. le mol/g and amount calix[4]-arene adsorbe...

Bundle morphology and adsorptive contributions from nanotubes and impurities are studied both experimentally and by simulation using a computer-aided methodology, which employs a small physisorbed probe molecule to explore the porosity of nanotube samples. Grand canonical Monte Carlo simulation of nitrogen adsorption on localized sites of a bundle is carried out to predict adsorption in its acc...

We studied the optical properties of aligned carbon nanotube mats for photonic device applications. We employed ab-initio density functional calculations in the linear combination of atomic orbital formalism. The calculated dielectric functions of the semiconducting carbon nanotube mats show a strong anisotropy when the electric field of the light is parallel or perpendicular to the tube axes. ...

Carbon nanotubes display either metallic or semiconducting properties. Both large, multiwalled nanotubes (MWNTs), with many concentric carbon shells, and bundles or "ropes" of aligned single-walled nanotubes (SWNTs), are complex composite conductors that incorporate many weakly coupled nanotubes that each have a different electronic structure. Here we demonstrate a simple and reliable method fo...

In this study we investigate the insertion of pioglitazone, a Thiazolidinedione, into the two different sizes of Carbon nanotub. It was shown that the insertion of pioglitazone into the carbon nanotube in a water solute environment could be related to the diameter of the nanotube and in the flow of the waters via hydrophilic interactions. This encapsulated drug-carbon nanotube molecule can be f...

and To my sisters Lyna Maria and Ana Maritza Without their patience, understanding support and most of all love, the completion of this dissertation would not have been possible. iii ACKOWLEDGMENTS My thanks and special appreciation to my advisor and mentor Dr. Ashok Srivastava. I am very thankful for his guidance, patience and understanding throughout my dissertation research. I would have not...

We introduce intertube interactions of a cantilevered triple-walled carbon-nanotube (TWCNT) resonators via classical molecular dynamics simulations. The fundamental frequencies of TWCNT resonators were less than those of singleand double-walled carbon nanotubes of a given diameter because of the increasing intertube disturbance. Our results imply that for a nanotube with a given diameter, the f...

Growth of vertically aligned carbon nanotube (CNT) carpets on metallic substrates at low temperatures was achieved by controlled thermal treatment of ethylene and hydrogen at a temperature higher than the substrate temperature. High-resolution transmission electron microscopy showed that nanotubes were crystalline for a preheating temperature of 770 degrees C and a substrate temperature of 500 ...