Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes
Mousavi Khadem S.S. Hamed Mashhadzadeh A. Yousefi F. Sajadi S.M. Habibzadeh S. Tajammal Munir M. Rabiee N. Varma R.S. Badawi M. Lima E.C. Saeb M.R.
1 August 2022Elsevier B.V.
Journal of Molecular Liquids
2022#359
The efficiency of pollutant rejection (PR, %) and water purification of the zeolite membranes is highly dependent on their topology, i.e., porosity and chemical composition. Nevertheless, mechanisms controlling such a physicochemical phenomenon have been limitedly discussed. Herein, we provide insights into the physics and dynamics of water purification by zeolite nanosheets in terms of topological variables. The molecular dynamics (MD) simulation pictured the molecular-lever water purification having heavy metal ions (Co2+ and Pb2+) as typical water contaminants. Three siliceous zeolites having different topologies, i.e., LTA, FAU, and MFI zeolites, were positioned in the simulation space. MD simulation was served under pressure and temperature of 24 MPa and 300 K, respectively, applying the Canonical ensemble (NVT) condition. The intermolecular interactions between contaminant ions, zeolite, and graphene were tracked by hybridizing Tersoff and Lenard-Jones potentials, while the TIP3P model of the CHARMM force field was used to simulate water dynamics. The LAMMPS software and Visual Molecular Dynamics (VMD) were used to collect data and graphics over 15 ns, with early 5 ns devoted to reaching equilibrium. Interestingly, we demonstrated by the aid of potential of the mean force (PMF) pollutant ions which encounter the zeolite pores smaller than their kinetic diameter consume more energy for permeation across the membrane, -reason why LTA appeared selective against Pb2+, Co2+, and Cl- ions, with PR of 40, 60, and 100%, respectively. The absolute water flux values were monitored, and LTA and FAU fluxes were ∼ 50% higher than MFI zeolite, but 5 ns after equilibrium, LTA flux was overtaken sharply by the simulation because of the larger pore size. Overall, the electrostatic forces showed absolute control over the purification but were governed by the zeolite topology.
Molecular dynamics simulation , Porosity , Potential mean force , Topology , Wastewater , Zeolite membrane
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Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev. University, Nur-Sultan, 010000, Kazakhstan
Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran
Department of Nutrition, Cihan University-Erbil, Kurdistan Region, 625, Erbil, Iraq
Department of Phytochemistry, SRC, Soran University, KRG, 624, Iraq
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
College of Engineering and Technology, American University of the Middle East, Kuwait
School of Engineering, Macquarie University, Sydney, New South Wales, 2109, Australia
Regional Center of Advanced Technologies and Materials, Palacky University, Šlechtitelu 27, 78371, Olomouc, Czech Republic
Université de Lorraine, Laboratoire de Physique et Chimie Théoriques, CNRS, UMR-7019, Vandoeuvre-lès-Nancy, 54506, France
nstitute of Chemistry, Federal University of Rio Grande do Sul (UFRGS), Av. Bento Goncalves 9500, Postal Box, 15003, ZIP 91501-970, Brazil
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12 80-233, Gdańsk, Poland
Center of Excellence in Electrochemistry
Mechanical and Aerospace Engineering
Department of Physics
Department of Nutrition
Department of Phytochemistry
Department of Chemical Engineering
College of Engineering and Technology
School of Engineering
Regional Center of Advanced Technologies and Materials
Université de Lorraine
nstitute of Chemistry
Department of Polymer Technology
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