Modulating ion coordination environment for improved Li+/Mg2+ selectivity in mixed solutions

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL AIChE Journal Pub Date : 2024-06-18 DOI:10.1002/aic.18505

Yayun Shi, Bowen Zhang, Tianyue Qian, Xiaoli Zhao, Jiang Li, Ruimin Li, Congcong Liu, Zhijun Zuo, Xiaowei Yang

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Abstract

The outstanding ionic sieving capabilities of the nanoporous membranes have been evident; however, the selectivity in mixed solutions is often lower than that in single salt solutions. Given that the inherent properties of nanochannels remain the same, the ionic coordination structure in mixed solution becomes a remarkable factor for the inferior selectivity, and may change due to the interaction between anions and multivalent cations, a phenomenon rarely explored. Herein, molecular simulations demonstrated some free hydrated ions transfer to ionic clusters consisting of multi-ions in representative LiCl/MgCl₂ mixed solutions, and the ionic permeability discrepancy is exponentially associated with ionic cluster change. Ionic clusters are engaged by the enhanced coordination of chloride ions under the interference of divalent cations. Hence, by introducing anions with weak coordination ability, this detrimental effect is mitigated and ion selectivity is improved. This work provides essential theoretical foundations for further ion sieving applications in complex system.

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调节离子配位环境以提高混合溶液中 Li+/Mg2+ 的选择性

纳米多孔膜出色的离子筛分能力有目共睹，但其在混合溶液中的选择性往往低于在单盐溶液中的选择性。在纳米通道固有特性不变的情况下，混合溶液中的离子配位结构成为导致选择性变差的一个重要因素，并且可能由于阴离子和多价阳离子之间的相互作用而发生变化，而这一现象很少被研究。在此，分子模拟证明了在具有代表性的氯化锂/氯化镁混合溶液中，一些自由水合离子向由多离子组成的离子簇转移，离子渗透性差异与离子簇变化呈指数关系。在二价阳离子的干扰下，氯离子的配位增强，从而使离子簇参与其中。因此，通过引入配位能力较弱的阴离子，可以减轻这种不利影响，提高离子选择性。这项工作为离子筛分在复杂系统中的进一步应用提供了重要的理论基础。

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

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.