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.
Highlights
The pollution of water with some heavy metals like copper, lead, and zinc has attracted researchers’ attention
The aim of this paper is to study the adsorption of zinc ion as a pollutant on the surface of CNT and the effect of important parameters such as CNT surface modification, temperature, CNT/Zinc mass ratio and pH on the removal progress
The zinc ion is located 11away from CNT sidewall
Summary
The pollution of water with some heavy metals like copper, lead, and zinc has attracted researchers’ attention. Almost all heavy metal ions have a long life presence in the environment. Among the heavy metals zinc has extensive potential in water pollution. Zinc has very slow metal mineralization process. The methods such as reverse osmosis, evaporation, ion exchange, and adsorption; have been used for zinc removal from wastewater. Using adsorbent materials such as activated carbon, fly ash, peat, sewage sludge ash, zeolite, biomaterials, recycled alum sludge, manganese oxides, and resins has advantages like low cost, good recovery, and high efficiency[1]
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