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Information Journal Paper

Title

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

Pages

  111-118

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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    • Cite

    APA: Copy

    Abdali, Nasim, & MARJANI, AZAM. (2020). Removal Of Zinc and Copper Ions with Zeolites: A Study of Molecular Dynamics Simulation. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 39(2 (96) ), 111-118. SID. https://sid.ir/paper/410925/en

    Vancouver: Copy

    Abdali Nasim, MARJANI AZAM. Removal Of Zinc and Copper Ions with Zeolites: A Study of Molecular Dynamics Simulation. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2020;39(2 (96) ):111-118. Available from: https://sid.ir/paper/410925/en

    IEEE: Copy

    Nasim Abdali, and AZAM MARJANI, “Removal Of Zinc and Copper Ions with Zeolites: A Study of Molecular Dynamics Simulation,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 39, no. 2 (96) , pp. 111–118, 2020, [Online]. Available: https://sid.ir/paper/410925/en

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