Theoretical framework for confined ion transport in two-dimensional nanochannels.

IF 15.7 1区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Nature Communications Pub Date : 2025-07-20 DOI:10.1038/s41467-025-61735-9

Shouwei Liao,Yanchang Liu,Libo Li,Li Ding,Yanying Wei,Haihui Wang

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Abstract

Quantitative understanding of ion transport mechanism is crucial for numerous applications of two-dimensional (2D) nanochannels, but is far from being resolved. Here, we formulated a theoretical framework for both self-diffusion and electromigration of hydrated monatomic ions in various 2D nanochannels (e.g. graphene, h-BN, g-C3N4, MoS2), by molecular dynamics simulations. The self-diffusivity and mobility of ions in 2D nanochannels both increases linearly with ion-wall distance for small hydrated ions, yet keeps constant for large ones. The underlying mechanism reveals that when ions approach water-layers in nanochannels or possess large hydration shell, their hydration shells become severely distorted. This increases the free energy difference between hydration shell and the surrounding water-layers, water residence time in hydration shell and ion-water friction. Several involving quantitative relations were revealed, with Nernst-Einstein relation validated with both simulations and theoretical derivation. This work shows profound implications for various applications, including ion-sieving, nanodevices and nano-power generators, etc.

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二维纳米通道中受限离子传输的理论框架。

离子传输机制的定量理解对于二维纳米通道的众多应用至关重要，但还远远没有得到解决。在这里，我们通过分子动力学模拟，建立了水合单原子离子在各种二维纳米通道（如石墨烯，h-BN, g-C3N4, MoS2）中的自扩散和电迁移的理论框架。在二维纳米通道中，小水合离子的自扩散率和迁移率随离子壁距离线性增加，大水合离子的自扩散率和迁移率保持不变。其潜在机制表明，当离子在纳米通道中接近水层或具有较大水化壳时，其水化壳发生严重扭曲。这增加了水化壳层与周围水层之间的自由能差、水在水化壳层中的停留时间和离子-水摩擦。揭示了几个涉及定量关系，并通过模拟和理论推导验证了能思-爱因斯坦关系。这项工作对离子筛分、纳米器件和纳米发电机等多种应用具有深远的意义。

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

Nature Communications Biological Science Disciplines-

CiteScore

24.90

自引率

2.40%

发文量

6928

审稿时长

3.7 months

期刊介绍： Nature Communications, an open-access journal, publishes high-quality research spanning all areas of the natural sciences. Papers featured in the journal showcase significant advances relevant to specialists in each respective field. With a 2-year impact factor of 16.6 (2022) and a median time of 8 days from submission to the first editorial decision, Nature Communications is committed to rapid dissemination of research findings. As a multidisciplinary journal, it welcomes contributions from biological, health, physical, chemical, Earth, social, mathematical, applied, and engineering sciences, aiming to highlight important breakthroughs within each domain.