Atomistic understanding of Ti3C2 MXene membrane performance for separation of nitrate ions from aqueous solutions

• Published in: Journal of molecular graphics & modelling 2024-07, Vol.130, p.108781, Article 108781
• Main Authors: Tavakkoli, Zahra, Valizadeh Maleki, Peyman Mohammad, Azamat, Jafar, Zaminpayma, Esmaeil, Erfan-Niya, Hamid
• Format: Article
• Language: English
• Subjects: Membrane; Molecular dynamics simulation; MXene (Ti3C2); Separation
• ISSN: 1093-3263; 1873-4243; 1873-4243
• DOI: 10.1016/j.jmgm.2024.108781

Water desalination, which is a reliable method for providing drinking water and a suitable solution, as well as the membrane filtration method in wastewater treatment, has increased significantly in recent years. In this research, the separation of nitrite and nitrate ions from aqueous solutions was done using the MXene membrane of the Ti3C2 type using molecular dynamics simulation. In this study, various parameters, such as pore size MXene structure, characteristics of cavities, applied pressure, and flux were investigated. To investigate the removal of toxic pollutants from water, water flux, potential mean force, distribution of water molecules, and density were investigated. The results showed that the amount of penetration through the membrane increased with the increase in pressure. It was observed that by applying pressure to the system, the number of water molecules accumulated in front of the membrane decreases because they quickly pass through the membrane, which indicates the positive effect of increasing pressure on the separation rate of molecules. The permeability of this membrane was several times higher than the existing membranes in the industry. So that Mexene membranes, which consist of at least two layers, can repel ions with 100 % success. [Display omitted] •Membrane separation technologies have been compared comprehensively.•The separation of nitrite and nitrate ions from aqueous solutions was performed using a MXene Ti3C2 type membrane.•The permeability of MXene membrane is several times higher than the existing membranes in the industry.•The results show that MXene membranes are able to remove ions with 100 % success.