OICC Press Journal of Nanostructure in Chemistry 2193-8865 12 3 (June 2022) 2021 07 07 MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations 10.1007/s40097-021-00419-4 EN Seyed Soroush Mousavi Khadem Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, IR Abbasali Nasiriasayesh Industrial Management Institute, Tehran, IR Amin Hamed Mashhadzadeh Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, KZ Sajjad Habibzadeh Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, IR S. Mohammad Sajadi Department of Nutrition, Cihan University-Erbil, Erbil, IQ Department of Phytochemistry, SRC, Soran University, KRG, Soran, IQ Otman Abida College of Engineering and Technology, American University of the Middle East, Egaila, KW Muhammad Tajammal Munir College of Engineering and Technology, American University of the Middle East, Egaila, KW Amin Esmaeili Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic–Qatar, Doha, 24449, QA Navid Rabiee Department of Chemistry, Shahid Beheshti University, Tehran, IR Mohammad Reza Saeb Université de Lorraine, CentraleSupélec, LMOPS, Metz, 57000, FR Mohammadreza Shokouhimehr Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, KR Rajender S. Varma Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute, Palacky University, Olomouc, 78371, CZ Journal Article 2021 07 07 Abstract MEL-type zeolite was selected as a typical porous material to theoretically capture the purification scenario of a model landfill leachate comprising PbCl 2 and CuCl 2 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 Pb 2+ , Cu 2+ 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 Pb 2+ , and almost 100% against Cu 2+ and Cl − , respectively. Density of water remained almost 1 g cm 3 , but depending on population of water molecules decreased after passage into the zeolite membrane.