Proton Transport through Ice Nanoribbons
Proton Transport through Ice Nanoribbons
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DOI：
10.1021/acs.jpcc.4c01093
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发表时间：
2024-06-28
影响因子：
3.7
通讯作者：
Maniwa，Yutaka
中科院分区：
文献类型：
--
作者：
Kyakuno，Haruka;Matsuda，Kazuyuki;Maniwa，Yutaka
水在有限的几何形状表现出不寻常的静态和动态特性。在这里，我们揭示了质子运输通过扭曲的单壁碳纳米管（SWCNTs）中的水限制通过分子动力学（MD）模拟。研究发现，受限水的质子传输特性受到单壁碳纳米管扭曲率的控制，其中单壁碳纳米管在垂直于单壁碳纳米管轴的方向上被单轴压缩。在适当扭曲的单壁碳纳米管中，承压水形成具有垂直于管轴的有限宽度的冰纳米管。过量的质子被发现优先扩散沿着冰纳米粒子的边缘水分子通过Grotthuss机制。过剩质子的迁移率敏感地依赖于冰纳米带中边缘水分子的结构，特别是O-O-O键角θOOO，当θOOO <$146 °时出现最大值.质子通过冰纳米带的传输机制可能对开发用于燃料电池的新型质子交换膜以及更好地理解质子通过生物膜的传输机制具有重要意义。
Water in confined geometries exhibits unusual static and dynamic properties. Here, we revealed proton transport through water confined in distorted single-wall carbon nanotubes (SWCNTs) by means of molecular dynamics (MD) simulations. The proton transport properties of the confined water were found to be controlled by the distortion ratio of the SWCNTs, where the SWCNTs were uniaxially compressed in a direction perpendicular to the SWCNT axes. In the appropriately distorted SWCNTs, the confined water forms an ice nanoribbon with a finite width perpendicular to the tube axis. An excess proton was found to diffuse preferentially along the edge water molecules of the ice nanoribbon via the Grotthuss mechanism. The mobility of the excess proton sensitively depends on the structure, especially the O–O–O bond angle θOOO, of the edge water molecules in the ice nanoribbons, and it exhibits a maximum value when θOOO∼ 146°. The mechanism of proton transport through the ice nanoribbons might have important implications for the development of novel proton exchange membranes for fuel cells, as well as for better understanding the mechanisms of proton transport through biological membranes.