Confined ionic association and its effect on Li+/Mg2+ permselective transport through the HKUST-1 nanopore

IF 8.3 1区工程技术 Q1 ENGINEERING, CHEMICAL

Desalination Pub Date : 2024-10-14 DOI:10.1016/j.desal.2024.118204

Jianduo Zhang , Fucheng Dai , Jianbo Li , Dawei He , Xuan Lin , Xiaobin Jiang , Junjiang Bao , Xiaopeng Zhang , Gaohong He , Ning Zhang

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引用次数: 0

Abstract

Metal-organic frameworks (MOFs) are considered as ideal materials for ion separation. HKUST-1, as a subclass of MOFs, has been employed to construct novel membranes for Li⁺/Mg²⁺ separation due to its appropriate pore size. However, HKUST-1 hardly achieves the expected Li⁺/Mg²⁺ selectivity. To this end, molecular dynamics simulation is employed to investigate the ionic transmembrane permeation from the viewpoint of atomic level. The effects of window and cavity in HKUST-1 are separately explored. The crystal window behaves a combined effect of size-sieving and electrostatic affinity on the Li⁺/Mg²⁺ permselective transport. The presence of Mg²⁺ leads to an enhanced ionic association, which greatly blocks the confined Li⁺ transport in the cavity. Accordingly, it is necessary to block the entry of Mg²⁺ into the HKUST-1 cavities for relieving the confined ionic associations. This work not only helps to understand the mechanism of Li⁺/Mg²⁺ permselective transport, but also promotes the design of high-performance membranes with the help of HKUST-1 for Li⁺/Mg²⁺ separation.

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封闭离子关联及其对通过香港科技大学-1 纳米孔的 Li+/Mg2+ 许可选择性传输的影响

金属有机框架（MOFs）被认为是离子分离的理想材料。作为 MOFs 的一个子类，HKUST-1 因其合适的孔径而被用于构建用于分离 Li+/Mg2+ 的新型膜。然而，HKUST-1 很难达到预期的 Li+/Mg2+ 选择性。为此，我们利用分子动力学模拟从原子水平研究了离子跨膜渗透。分别探讨了香港科技大学-1 的窗口和空腔效应。晶窗对 Li+/Mg2+ 的全选择性传输具有尺寸筛分和静电亲和力的综合效应。Mg2+ 的存在导致离子关联增强，从而极大地阻碍了空腔中 Li+ 的封闭传输。因此，有必要阻止 Mg2+ 进入香港科技大学-1 的空腔，以缓解封闭的离子关联。这项工作不仅有助于理解 Li+/Mg2+ 的全选择性传输机制，而且有助于借助 HKUST-1 设计用于 Li+/Mg2+ 分离的高性能膜。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Desalination 工程技术-工程：化工

CiteScore

14.60

自引率

20.20%

发文量

619

审稿时长

41 days

期刊介绍： Desalination is a scholarly journal that focuses on the field of desalination materials, processes, and associated technologies. It encompasses a wide range of disciplines and aims to publish exceptional papers in this area. The journal invites submissions that explicitly revolve around water desalting and its applications to various sources such as seawater, groundwater, and wastewater. It particularly encourages research on diverse desalination methods including thermal, membrane, sorption, and hybrid processes. By providing a platform for innovative studies, Desalination aims to advance the understanding and development of desalination technologies, promoting sustainable solutions for water scarcity challenges.