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2012 | 14 | 3 | 29-37
Article title

Zinc ion adsorption on carbon nanotubes in an aqueous solution

Content
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EN
Abstracts
EN
The literature devoted to numerical investigation of adsorption of heavy metal ions on carbon nanotubes is scarce. In this paper molecular dynamics is used to simulate the adsorption process and to investigate the effect of the infl uencing parameters on the rate of adsorption. The predictions of the molecular dynamics simulation show that the adsorption process is improved with increasing the temperature, pH of solution, the mass of nanotubes, and surface modifi cation of CNT using hydroxyl and carboxyl functional groups. The results predicted by the model are compared with the experimental results available in the literature; the close agreement validates the accuracy of the predictions. This study reveals that the water layers around the carbon nanotubes and the interaction energies play important roles in the adsorption process. The study also shows that electrostatic force controls the attraction of zinc ions on the nanotube sidewall.
Publisher

Year
Volume
14
Issue
3
Pages
29-37
Physical description
Dates
published
1 - 10 - 2012
received
accepted
online
31 - 10 - 2012
Contributors
author
  • Department of Mechanical Engineering
  • 2Department of Chemical Engineering, Shahid Bahonar University of Kerman, Iran
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_v10026-012-0081-6
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