Driven water/ion transport through narrow nanopores: a molecular dynamics perspective,Faraday Discussions

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Driven water/ion transport through narrow nanopores: a molecular dynamics perspective
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-04-30 , DOI: 10.1039/c8fd00073e
Rob D. Coalson _{1,

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Affiliation

Atomistic Molecular Dynamics (MD) simulations provide numerous insights into the process whereby water is driven through a narrow nanopore (diameter on the order of a few water molecules) by application of hydrostatic pressure. If there are ions in the water, e.g., from dissolved salt, these may be swept along with the flowing water. If the surface of the nanopore is charged, electrostatic interaction between the surface charges and the ions as well as with partial charges on the water molecules will influence the details of the water/ion flow through the channel. Water and ion permeability depend on the geometry of the channel and the degree to which it is charged. Interesting collective features of the water molecules such as water wires that form along the pore axis and rings of water molecules that can insert into the pore perpendicular to the channel axis strongly influence the permeation process, thus emphasizing the importance of molecular level interactions in the mechanism of water and ion flow through conduits with dimensions on the molecular scale.

中文翻译：

通过狭窄的纳米孔驱动水/离子传输：分子动力学的观点

原子分子动力学（MD）模拟提供了对过程的大量见解，在该过程中，通过施加静水压力将水驱动通过一个狭窄的纳米孔（直径为几个水分子的数量）。如果水中有离子，例如，从溶解的盐中，这些可能会与流动的水一起被清除。如果纳米孔的表面带电，则表面电荷与离子之间的静电相互作用以及水分子上的部分电荷将影响水/离子流经通道的细节。水和离子的渗透性取决于通道的几何形状以及其带电程度。水分子有趣的集体特征，例如沿着孔轴形成的水线和可插入垂直于通道轴的孔中的水分子环强烈地影响渗透过程，因此强调了分子水平相互作用在该机理中的重要性水和离子流经导管的分子大小尺寸。

更新日期：2018-09-28

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