Removal Of Zinc and Copper Ions with Zeolites: A Study of Molecular Dynamics Simulation

Document Type : Research Article

Authors

Department of Chemistry, Arak Branch, Islamic Azad University, Arak, I.R. IRAN

Abstract

The molecular dynamics simulation technique can be used to examine systems that are difficult to achieve the experimental
The molecular dynamics simulation technique can be used to examine systems that are difficult to achieve the experimental values of some of their characteristics in unconventional conditions. In this work, molecular dynamics simulation methods of removal of heavy metals (zinc and copper) were evaluated by zeolites. The structural parameters, the adsorption of heavy metals of zinc and copper well as the adsorption energies were analyzed. Calculating the mean square displacements on zeolites, the amount of diffusion coefficient was calculated. The amount of diffusion coefficient in zeolite A is less than that of zeolite X, which indicates that the metal has less diffusion in zeolite and remains in the effluent and its removal by zeolite A is better. Heavy metal adsorption efficiency is 99.9% based on simulation and experimental data. The results show that Zn removal from zeolite surface requires more energy than copper since absorbed ions exhibit high stability at adsorbent surfaces.

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References

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