<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></abstract>

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.

Zinc ion adsorption on carbon nanotubes in an aqueous solution

2Department of Chemical Engineering, Shahid Bahonar University of Kerman, Iran

Polish Journal of Chemical Technology

{"article-title":"Zinc ion adsorption on carbon nanotubes in an aqueous solution"}

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...

Zinc ion adsorption on carbon nanotubes in an aqueous solution

Published Online: Oct 31, 2012

Page range: 29 - 37

DOI: https://doi.org/10.2478/v10026-012-0081-6

Keywords
Adsorption, Molecular dynamics simulation, Heavy metals, Electrostatic force, Interaction energy, Functional groups.

This content is open access.

Zinc ion adsorption on carbon nanotubes in an aqueous solution

Published Online: Oct 31, 2012

Page range: 29 - 37

DOI: https://doi.org/10.2478/v10026-012-0081-6

KeywordsAdsorption, Molecular dynamics simulation, Heavy metals, Electrostatic force, Interaction energy, Functional groups.

This content is open access.

Keywords
Adsorption, Molecular dynamics simulation, Heavy metals, Electrostatic force, Interaction energy, Functional groups.