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Formation of a Stable Bridge between Two Disjoint Nanotubes with Single-File Chains of Water.
The Journal of Physical Chemistry B ( IF 3.3 ) Pub Date : 2020-09-07 , DOI: 10.1021/acs.jpcb.0c05331
Fatemeh Ebrahimi 1 , G R Maktabdaran 1 , Muhammad Sahimi 2
Affiliation  

It was recently demonstrated that stable water bridges can form between two relatively large disjoint nanochannels, such as carbon nanotubes (CNTs), under an applied pressure drop. Such bridges are relevant to fabrication of nanostructured materials, drug delivery, water desalination devices, hydrogen fuel cells, dip-pen nanolithography, and several other applications. If the nanotubes are small enough, however, then one has only single-file hydrogen-bonded chains of water molecules. The distribution of water in such nanotubes manifests unusual physical properties that are attributed to the low number of hydrogen bonds (HBs) formed in the channel since, on average, each water molecule in a single-file chain forms only 1.7 HBs, almost half of the value for bulk water. Using extensive molecular dynamics simulations, we demonstrate that stable bridges can form even between two small disjoint CNTs that contain single-file chains of water. The structure, stability, and properties of such bridges and their dependence on the applied pressure drop and the length of the gap between the two CNTs are studied in detail, as is the distribution of the HBs. We demonstrate, in particular, that the efficiency of flow through the bridge is at maximum at a specific pressure difference.

中文翻译:

在两个不相交的纳米管与单文件链的水之间形成稳定的桥。

最近证明,在施加的压降下,可以在两个相对较大的不相交的纳米通道(例如碳纳米管(CNT))之间形成稳定的水桥。这样的桥梁与纳米结构材料的制造,药物输送,水脱盐设备,氢燃料电池,浸笔式纳米光刻以及其他几种应用有关。但是,如果纳米管足够小,则只有一个分子氢键结合在一起的水分子链。水在此类纳米管中的分布表现出不寻常的物理特性,这归因于通道中形成的氢键(HBs)数量少,因为平均而言,单排链中的每个水分子仅形成1.7 HBs,几乎占一半散装水的价值。通过广泛的分子动力学模拟,我们证明,即使在两个小的不相交的CNT(包含单个文件的水链)之间也可以形成稳定的桥。详细研究了这种桥的结构,稳定性和性能,以及它们对所施加的压降和两个CNT之间的间隙长度的依赖性,以及HBs的分布。我们特别证明,在特定的压差下,流经桥的效率最高。
更新日期:2020-09-24
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