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Molecular transport enhancement in pure metallic carbon nanotube porins
Nature Materials ( IF 37.2 ) Pub Date : 2024-06-27 , DOI: 10.1038/s41563-024-01925-w
Yuhao Li , Zhongwu Li , Rahul Prasanna Misra , Chenxing Liang , Alice J. Gillen , Sidi Zhao , Jobaer Abdullah , Ted Laurence , Jeffrey A. Fagan , Narayana Aluru , Daniel Blankschtein , Aleksandr Noy

Nanofluidic channels impose extreme confinement on water and ions, giving rise to unusual transport phenomena strongly dependent on the interactions at the channel–wall interface. Yet how the electronic properties of the nanofluidic channels influence transport efficiency remains largely unexplored. Here we measure transport through the inner pores of sub-1 nm metallic and semiconducting carbon nanotube porins. We find that water and proton transport are enhanced in metallic nanotubes over semiconducting nanotubes, whereas ion transport is largely insensitive to the nanotube bandgap value. Molecular simulations using polarizable force fields highlight the contributions of the anisotropic polarizability tensor of the carbon nanotubes to the ion–nanotube interactions and the water friction coefficient. We also describe the origin of the proton transport enhancement in metallic nanotubes using deep neural network molecular dynamics simulations. These results emphasize the complex role of the electronic properties of nanofluidic channels in modulating transport under extreme nanoscale confinement.



中文翻译:


纯金属碳纳米管孔蛋白的分子传输增强



纳米流体通道对水和离子施加极大的限制,产生强烈依赖于通道-壁界面相互作用的异常传输现象。然而,纳米流体通道的电子特性如何影响传输效率在很大程度上仍未得到探索。在这里,我们测量了通过亚 1 nm 金属和半导体碳纳米管孔蛋白内部孔的传输。我们发现金属纳米管中的水和质子传输比半导体纳米管增强,而离子传输很大程度上对纳米管带隙值不敏感。使用极化力场的分子模拟强调了碳纳米管的各向异性极化张量对离子-纳米管相互作用和水摩擦系数的贡献。我们还使用深度神经网络分子动力学模拟描述了金属纳米管中质子传输增强的起源。这些结果强调了纳米流体通道的电子特性在极端纳米尺度限制下调节传输中的复杂作用。

更新日期:2024-06-27
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