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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations

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Abstract

MEL-type zeolite was selected as a typical porous material to theoretically capture the purification scenario of a model landfill leachate comprising PbCl2 and CuCl2 varying the pressure (2.4–48 MPa). Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was applied to simulate the equilibrium state (0.5 ns) and dynamics of Pb2+, Cu2+ and Cl− and water molecules (4 ns). Overall, the flux through the MEL membrane was increased by the increase of pressure. Lennard-Jones potential was used to explain non-bonded interactions between the membrane and ions as well as water molecules, in terms of values of energy and snapshots were taken from the evolution of purification phenomenon. The molecular patterns of accumulation of ions in the vicinity of zeolitic membrane were also captured as functions of the energies of the interaction between the contaminants and porous membrane. Mean square displacement (MSD) variation was indicative of the effect of pressure on dynamics of heavy metal separation; higher energies obtained at higher pressures, as reflected in alteration of van der Waals (vdW) force between ions and water molecules. The membrane revealed rejection above 70% for Pb2+, and almost 100% against Cu2+ and Cl−, respectively. Density of water remained almost 1 g cm3, but depending on population of water molecules decreased after passage into the zeolite membrane.

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Acknowledgements

This research has been supported by the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2020M2D8A206983011). Furthermore, the financial supports of the Basic Science Research Program (2017R1A2B3009135) through the National Research Foundation of Korea is appreciated.

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Authors and Affiliations

  1. Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran

    Seyed Soroush Mousavi Khadem

  2. Industrial Management Institute, Tehran, Iran

    Abbasali Nasiriasayesh

  3. Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan

    Amin Hamed Mashhadzadeh

  4. Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran

    Sajjad Habibzadeh

  5. Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq

    S. Mohammad Sajadi

  6. Department of Phytochemistry, SRC, Soran University, KRG, Soran, Iraq

    S. Mohammad Sajadi

  7. College of Engineering and Technology, American University of the Middle East, Egaila, Kuwait

    Otman Abida & Muhammad Tajammal Munir

  8. Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic–Qatar, 24449 Arab League St, 24449, Doha, Qatar

    Amin Esmaeili

  9. Department of Chemistry, Shahid Beheshti University, Tehran, Iran

    Navid Rabiee

  10. Université de Lorraine, CentraleSupélec, LMOPS, 57000, Metz, France

    Mohammad Reza Saeb

  11. Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Republic of Korea

    Mohammadreza Shokouhimehr

  12. Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute, Palacky University, Šlechtitelů 27, 78371, Olomouc, Czech Republic

    Rajender S. Varma

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Correspondence to Amin Hamed Mashhadzadeh, Mohammadreza Shokouhimehr or Rajender S. Varma.

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Mousavi Khadem, S.S., Nasiriasayesh, A., Hamed Mashhadzadeh, A. et al. MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations. J Nanostruct Chem 12, 291–305 (2022). https://doi.org/10.1007/s40097-021-00419-4

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