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Title: Influence of substitutional defects in ZIF-8 membranes on reverse osmosis desalination : a molecular dynamics study
Authors: Hong, Terence Zhi Xiang
You, Liming
Dahanayaka, Madhavi
Law, Adrian Wing-Keung
Zhou, Kun
Keywords: Engineering::Environmental engineering::Water treatment
Issue Date: 2021
Source: Hong, T. Z. X., You, L., Dahanayaka, M., Law, A. W. & Zhou, K. (2021). Influence of substitutional defects in ZIF-8 membranes on reverse osmosis desalination : a molecular dynamics study. Molecules, 26(11), 3392-.
Journal: Molecules 
Abstract: In this study, molecular dynamics simulation is used to investigate the effects of water-based substitutional defects in zeolitic imidazolate frameworks (ZIF)-8 membranes on their reverse osmosis (RO) desalination performance. ZIF-8 unit cells containing up to three defect sites are used to construct the membranes. These substitutional defects can either be Zn defects or linker defects. The RO desalination performance of the membranes is assessed in terms of the water flux and ion rejection rate. The effects of defects on the interactions between the ZIF-8 membranes and NaCl are investigated and explained with respect to the radial distribution function (RDF) and ion density distribution. The results show that ion adsorption on the membranes occurs at either the nitrogen atoms or the defect sites. Complete NaCl rejection can be achieved by introducing defects to change the size of the pores. It has also been discovered that the presence of linker defects increases membrane hydrophilicity. Overall, molecular dynamics simulations have been used in this study to show that water-based substitutional defects in a ZIF-8 structure reduce the water flux and influence its hydrophilicity and ion adsorption performance, which is useful in predicting the type and number of defect sites per unit cell required for RO applications. Of the seven ZIF-8 structures tested, pristine ZIF-8 exhibits the best RO desalination performance.
ISSN: 1420-3049
DOI: 10.3390/molecules26113392
DOI (Related Dataset): 10.21979/N9/AVCQMD
Rights: © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// 4.0/).
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:CEE Journal Articles
IGS Journal Articles
MAE Journal Articles
NEWRI Journal Articles

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