Adsorption in single-walled carbon nanotubes by experiments and molecular simulation I: Determining fraction of open-ended Nanotubes in samples

Sandeep Agnihotri, Jose P.B. Mota, Massoud Rostam-Abadi, Mark J Rood

Research output: Contribution to conferencePaperpeer-review

Abstract

This study describes a procedure of using grand canonical Monte Carlo simulations for structural characterization of single-walled carbon nanotube (SWNT) samples. Simulations of nitrogen adsorption were performed on the external and internal surface of homogenous arrays of SWNTs of diameters previously determined from Raman spectroscopy of the samples. The results showed the importance of peripheral grooves on a nanotube bundle and the insensitivity of nanotube diameter towards adsorption on the external surface of a bundle. Simulations also revealed that samples containing thin nanotubes would have less internal and more external adsorption than those comprising of large diameter nanotubes. The total adsorption inside nanotubes could be adjusted by a parameter (between 0 and 1) that resulted in a near perfect fit between simulated and experimental values. This parameter can be interpreted as the fraction of open-ended nanotubes in the sample.

Original languageEnglish (US)
Pages14049-14060
Number of pages12
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint Dive into the research topics of 'Adsorption in single-walled carbon nanotubes by experiments and molecular simulation I: Determining fraction of open-ended Nanotubes in samples'. Together they form a unique fingerprint.

Cite this