Multiscale simulation of enhanced water flow in nanotubes
Multiscale simulation of enhanced water flow in nanotubes
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DOI：
10.1557/mrs.2017.59
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发表时间：
2017-04-01
期刊：
影响因子：
5
通讯作者：
Reese, Jason M.
中科院分区：
文献类型：
--
作者：
Borg, Matthew K.;Reese, Jason M.
直径小于2nm的纳米管（NT）已经被提出用于下一代反渗透膜。在这种分子尺度上，NT足够窄以阻挡盐离子和其他污染物，但仍然足够宽以允许水以似乎前所未有的速度沿着NT流动。NT膜设计的模拟可能具有挑战性。一方面，通过管道的水流的标准方程是不适用的，由于非连续现象的主导地位，在2纳米以下的尺度;另一方面，全分子模拟是计算上难以处理的流动到实验室或原型规模。本文介绍了最近的多尺度方法来模拟流动通过对齐NT膜的各种材料。这些多尺度技术提供了一种独特而经济的解决方案，可以揭示有时相互矛盾的实验结果，并为纳米结构膜的未来工程设计指明方向。
Nanotubes (NTs) with diameters less than 2 nm have been proposed for next-generation reverse osmosis membranes. At this molecular scale, the NTs are narrow enough to block salt ions and other contaminants, but still wide enough to allow water to flow along the NTs at seemingly unprecedented rates. Simulations for design of NT membranes can be challenging. On the one hand, the standard equations for water flow through pipes are not applicable at sub-2-nm scales due to the dominance of non-continuum phenomena; on the other hand, full molecular simulations are computationally intractable for flows up to laboratory or prototype scales. This article describes recent multiscale approaches to simulating flows through aligned NT membranes of various materials. These multiscale techniques offer a unique and economical solution that can shed light on sometimes conflicting experimental results and point the way to future engineering design of nanostructured membranes.