Atomistic understanding on desalination performance of pristine graphenylene nanosheet membrane at high applied pressures.

Autor: Jahangirzadeh M; Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran. Electronic address: Mostafa71j@gmail.com., Bajgiran NK; Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran., Majidi S; Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran., Azamat J; Department of Chemistry Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran., Erfan-Niya H; Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran. Electronic address: herfan@tabrizu.ac.ir.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Nov; Vol. 132, pp. 108833. Date of Electronic Publication: 2024 Jul 17.
DOI: 10.1016/j.jmgm.2024.108833
Abstrakt: Molecular dynamics (MD) simulations are conducted to assess pristine graphenylene membranes' effectiveness in seawater desalination, explicitly focusing on their salt rejection and water permeability capabilities. This study investigates the potential of the graphenylene for separation of the Na + as monovalent cation, in order to evaluate its further application for separation of the other type of contaminants. To this end, the pristine graphenylene nanosheet is introduced into the simulation box which included the water molecules, sodium and chlorine ions. Subsequently, MD simulations were conducted by applying different amounts of external pressures in which the temperature changes are investigated as another effective parameter in water permeability and salt rejection properties. Furthermore, the water density map, radial distribution functions, and water density elucidate the performance of the considered membrane in the presence of water molecules, Na + ions, and Cl - ions. The optimum performance of the pristine graphenylene for seawater desalination is achieved at P = 400 MPa and T = 298 K that results in the water flux of 2920 L/m 2  h bar and 98.8 % salt rejection. The pristine graphenylene nanosheet shows significant potential in effectively separating salt ions, which has elucidated its importance and subsequently, the functionalized membrane for this application.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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