Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/155430
Title: A molecular dynamics study into zeolitic imidazolate frameworks-based capacitive deionization electrodes for Mg²⁺ removal and seawater desalination
Authors: Hong, Terence Zhi Xiang
Dahanayaka, Madhavi
Liu, Bo
Law, Adrian Wing-Keung
Zhou, Kun
Keywords: Engineering::Environmental engineering::Water treatment
Issue Date: 2022
Source: Hong, T. Z. X., Dahanayaka, M., Liu, B., Law, A. W. & Zhou, K. (2022). A molecular dynamics study into zeolitic imidazolate frameworks-based capacitive deionization electrodes for Mg²⁺ removal and seawater desalination. 2022 6th International Conference on Green Energy and Applications (ICGEA). https://dx.doi.org/10.1109/ICGEA54406.2022.9792122
Abstract: In this study, molecular dynamics simulations are performed to study the surface interactions between the zeolitic imidazolate frameworks (ZIFs)-based capacitive deionization (CDI) electrodes with seawater and Mg2+ ions. Using the same organic linkers but different metal atoms to construct the electrodes, the CDI performance of the said electrodes is tested in terms of ion rejection and water flux. The effects of metal atoms on the ZIF interactions with the seawater and Mg2+ are studied and explained using ion distribution, water velocity, and radial distribution function (RDF). The results revealed that the metal and N atoms have a strong affinity for ions, and the maximum ion rejection by the electrode achieved in the presence of Mg2+ is 97.6%. Furthermore, ZIF hydrophilicity is dependent on the metal atoms which have the strongest affinity with water molecules, and this water affinity determines the water flux. Overall, the results proved that metal atoms can influence the ZIF performance. Among the four ZIFs tested, CdIF-1 has the best performance.
URI: https://hdl.handle.net/10356/155430
DOI: 10.1109/ICGEA54406.2022.9792122
Rights: © 2022 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works. The published version is available at: https://doi.org/10.1109/ICGEA54406.2022.9792122.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:CEE Conference Papers
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