受拓扑约束的原子薄石墨烯冠膜脱水诱导的选择性离子捕获

IF 3.2 3区 工程技术 Q2 CHEMISTRY, PHYSICAL
Pooja Sahu and Sk. Musharaf Ali
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引用次数: 0

摘要

受到对冠醚的主客认知的启发,当前的时代是围绕石墨烯冠原子薄膜发展的,这将深刻地影响科学和工程的各个领域。使用……
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes†

Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes†

Inspired by the host–guest recognition of crown ethers, the current era is evolving around the graphene-crown-based atomically thin membranes that will profoundly impact diverse fields of science and engineering. Using extensive MD simulations and DFT calculations, we investigate the binding affinities of graphene-embedded 18-crown-6, 16-crown-5, and 14-crown-4 for Li+, Na+, K+, Mg2+, and Ca2+ metal ions. We highlight that the binding preference of these membranes depends not only on the size of the crown ether cavity but also on the stability of the hydration shell of binding ions, as demonstrated by the hydration-induced energy transfer barrier. The diverse transport behavior of these membranes is attributed to ion transport over a free energy barrier raised from ionic dehydration. Results designate that the deformation of the hydration shell is a necessary condition for the adsorption of metal ions within crown ether pores, which controls the selectivity of the membrane for particular metal ions. The findings from microstructure analysis about the ion location and pore occupancy reveal how sub-nanopores of graphene-crown membranes are capable of distinguishing ions of similar characteristics. The observed ion dehydration and kinetic behavior are sensitive to pore size and the chemical environment lining the pore, similar to those observed with biological ion channels.

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来源期刊
Molecular Systems Design & Engineering
Molecular Systems Design & Engineering Engineering-Biomedical Engineering
CiteScore
6.40
自引率
2.80%
发文量
144
期刊介绍: Molecular Systems Design & Engineering provides a hub for cutting-edge research into how understanding of molecular properties, behaviour and interactions can be used to design and assemble better materials, systems, and processes to achieve specific functions. These may have applications of technological significance and help address global challenges.
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