Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could...

density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). this study is conducted at b3lyp/6-31g* level of theory. sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. both internal and external adsorption on nanotubes is increased with the angle of interact...

the interaction between some heavy metal ions such as of pb(ii), cd(ii) and cu(ii) ions from aqueous solution adsorbed by single walled carbon nanotube (swcnts) and carboxylate group functionalized single walled carbon nanotube (swcnt-cooh) surfaces were studied by atomic absorption spectroscopy. the effect of contact time, ph, initial concentration of ion, ionic strength and temperature on the...

Carbon nanotube (CNT) membranes allow the mimicking of natural ion channels for applications in drug delivery and chemical separation. Double-walled carbon nanotube membranes were simply functionalized with dye in a single step instead of the previous two-step functionalization. Non-faradic electrochemical impedance spectra indicated that the functionalized gatekeeper by single-step modificatio...

An interfacial polymerization method for nylon 6,6 was adapted to produce nanocomposites with single wall carbon nanotubes (SWNT) via in situ polymerization. SWNT were incorporated in purified, functionalized or surfactant stabilized forms. The functionalization of SWNT was characterized by FTIR, Raman spectroscopy and TGA and the SWNT dispersion was characterized by optical microscopy before a...

This study demonstrates the rapid and label-free detection of Interleukin-6 (IL-6) using carbon nanotube micro-arrays with aptamer as the molecular recognition element. Single wall carbon nanotubes micro-arrays biosensors were manufactured using photo-lithography, metal deposition, and etching techniques. Nanotube biosensors were functionalized with 1-Pyrenebutanoic Acid Succinimidyl Ester (PAS...

this paper was aimed to address the modeling of effective thermal conductivity and viscosity of carbon structured nanofluids. response surface methodology, d_optimal design (dod) was employed to assess the main and interactive effects of temperature (t) and weight percentage (wt %) to model effective thermal conductivity and viscosity of multi wall and single wall carbon nanotube, cvd and rgo g...

Molecular dynamics (MD) and molecular mechanics (MM) methods have been used to investigate additive-polymer interfacial properties in single walled carbon nanotube (SWNT)-polyethylene and SWNT-polyacrylonitrile composites. Properties such as the interfacial shear stress and bonding energy are similar for the two composites. In contrast, functionalizing the SWNT with carboxylic acid groups leads...

A single molecule of DNA is denatured and immobilized on an atomically flat substrate, and a carbon nanotube force probe functionalized with a nucleotide is scanned along the molecule to detect locations of the probe nucleotide’s complement. Discussion is offered regarding the preparation of single-walled carbon nanotube AFM probes and their chemical attachment of DNA nucleotides. Additionally,...

Molecular dynamics simulations are carried out on the isothermal crystallization process of single polyethylene chains with different chain lengths on the single wall carbon nanotube. This process is summarized as two steps, i.e., adsorption and orientation, and the bond-orientational order parameter is used to show the details of this process. The results show that the attractive van der Waals...