Theoretical and experimental investigation of morphology and temperature effects on adsorption of organic vapors in single-walled carbon nanotubes

Sandeep Agnihotri, José Paulo Barbosa Mota, Massoud R. Rostam-Abadi, Mark J. Rood

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)

Abstract

Hexane adsorption on single-walled carbon nanotube (SWNT) bundles is studied by both simulation and experimentally using a previously developed computer-aided methodology, which employed a smaller physisorbed probe molecule, nitrogen, to explore the porosity of nanotube samples. Configurational-bias grand canonical Monte Carlo simulation of hexane adsorption on localized sites of the bundles is carried out to predict adsorption on their external surface and in their internal sites. These localized isotherms are then combined into a global isotherm for a given sample by using knowledge of its tube-diameter distribution and structural parameters, such as the fraction of open-ended nanotubes and the external surface area of bundles in samples, which have been independently determined from the standard nitrogen adsorption isotherm. The near-perfect replication of experimental isotherms demonstrates the validity of our method for structural characterization of SWNT samples. The effect of temperature on adsorption is also studied and the simulation results are extrapolated to predict the limiting hexane adsorption capacity of the samples. The similarity between the hexane adsorption isotherms and those of other organic molecules demonstrates that the adsorption mechanisms explored here are not specific to hexane, and that the proposed methodology can be potentially applicable to other sorbates with equal success.
Original languageEnglish
Pages (from-to)7640-7647
Number of pages7
JournalJournal Of Physical Chemistry B
Volume110
Issue number15
DOIs
Publication statusPublished - 20 Apr 2006

Keywords

  • Organic compounds
  • Thermal effects
  • Adsorption
  • Adsorption isotherms
  • Carbon nanotubes
  • Computer simulation
  • Monte Carlo methods
  • Morphology
  • Nitrogen

Fingerprint Dive into the research topics of 'Theoretical and experimental investigation of morphology and temperature effects on adsorption of organic vapors in single-walled carbon nanotubes'. Together they form a unique fingerprint.

Cite this