MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
Mousavi Khadem S.S. Nasiriasayesh A. Hamed Mashhadzadeh A. Habibzadeh S. Sajadi S.M. Abida O. Munir M.T. Esmaeili A. Rabiee N. Saeb M.R. Shokouhimehr M. Varma R.S.
June 2022Springer Medizin
Journal of Nanostructure in Chemistry
2022#12Issue 3291 - 305 pp.
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.
Landfill leachate , Membrane , Molecular dynamic simulations , Purification , Zeolite
Text of the article Перейти на текст статьи
Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Industrial Management Institute, Tehran, Iran
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq
Department of Phytochemistry, SRC, Soran University, KRG, Soran, Iraq
College of Engineering and Technology, American University of the Middle East, Egaila, Kuwait
Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic–Qatar, 24449 Arab League St, Doha, 24449, Qatar
Department of Chemistry, Shahid Beheshti University, Tehran, Iran
Université de Lorraine, CentraleSupélec, LMOPS, Metz, 57000, France
Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, South Korea
Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute, Palacky University, Šlechtitelů 27, Olomouc, 78371, Czech Republic
Center of Excellence in Electrochemistry
Industrial Management Institute
Mechanical and Aerospace Engineering
Department of Chemical Engineering
Department of Nutrition
Department of Phytochemistry
College of Engineering and Technology
Department of Chemical Engineering
Department of Chemistry
Université de Lorraine
Department of Materials Science and Engineering
Regional Center of Advanced Technologies and Materials
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026