Confined water transport and desalination mechanism through lamellar Boron-Nitride Channels: A molecular dynamics simulation study

• Published in: Computational materials science 2023-06, Vol.226, p.112208, Article 112208
• Main Authors: Vafa, Narges, Firoozabadi, Bahar, Nejat Pishkenari, Hossein
• Format: Article
• Language: English
• Subjects: Confined water; Hexagonal Boron Nitride nanochannels; Ion rejection; Molecular dynamics simulation; Water desalination
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2023.112208

[Display omitted] •The efficiency of slab boron nitride membrane for the separating of single-charged and double-charged ions has been investigated using molecular dynamics simulation.•The effects of various parameters, including channel height ranging from 6.14 Å to 12.38 Å, applied pressure, ion concentration, and membrane flexibility, are evaluated.•Boron Nitrate-Nanoflake nanochannel membrane performance is studies and compared with Boron Nitrate nanochannel membrane.•The rejection percentage of double-charged ion is higher than that of a single-charged ion for the channel height in the range of 6.14 Å to 8.77 Å. In contrast, the permeation of double-charged ions increases for larger channel heights.•The height of 7.675 Å can be selected as an optimum channel height for the design of a slab boron nitride membrane. The lamellar channels created by hexagonal boron nitride sheets (hBNSs) offer great promise as membranes for RO desalination plants. However, boron nitride nanochannels (BNNCs) have not yet been extensively explored for their desalination mechanisms. Therefore, to address this gap of knowledge, in this study, molecular dynamics simulations (MDs) are used to investigate the performance of BNNCs in water desalination applications. For this purpose, the effect of various parameters, including channel height in the range of 6.14 Å to 12.38 Å, applied pressure, ion concentration, and membrane flexibility are evaluated. Results show that for channel height ranging 6.14 Å to 8.77 Å, the rejection percentage of double-charged ions is more than single-charged ions. In contrast, this trend is reversed for larger channel heights. Another important point is that 7.675 Å can be selected as an optimum channel height for a design of BNNC membranes. Moreover, the water permeation and ion rejection of flexible membrane decrease and increase, respectively, compared to the rigid membrane. In addition, the Boron Nitride-Nanoflake nanochannel membranes (BNFNC) are investigated as a realistic model of nanosheet-based membranes. Finally, the results of the present study propose that BNNCs can be an appropriate membrane for RO desalination plants.