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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Osmotic water transport through carbon nanotube membranes.
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Osmotic water transport through carbon nanotube membranes.

机译：渗透水通过碳纳米管膜传输。

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摘要

We use molecular dynamics simulations to study osmotically driven transport of water molecules through hexagonally packed carbon nanotube membranes. Our simulation setup comprises two such semipermeable membranes separating compartments of pure water and salt solution. The osmotic force drives water flow from the pure-water to the salt-solution compartment. Monitoring the flow at molecular resolution reveals several distinct features of nanoscale flows. In particular, thermal fluctuations become significant at the nanoscopic length scales, and as a result, the flow is stochastic in nature. Further, the flow appears frictionless and is limited primarily by the barriers at the entry and exit of the nanotube pore. The observed flow rates are high (5.8 water molecules per nanosecond and nanotube), comparable to those through the transmembrane protein aquaporin-1, and are practically independent of the length of the nanotube, in contrast to predictions of macroscopic hydrodynamics. All of these distinct characteristics of nanoscopic water flow can be modeled quantitatively by a 1D continuous-time random walk. At long times, the pure-water compartment is drained, and the net flow of water is interrupted by the formation of structured solvation layers of water sandwiched between two nanotube membranes. Structural and thermodynamic aspects of confined water monolayers are studied.
机译：我们使用分子动力学模拟研究渗透驱动的水分子通过六边形堆积的碳纳米管膜的传输。我们的模拟装置包括两个这样的半透膜，将纯水和盐溶液分隔开。渗透力驱动水从纯水流到盐溶液室。以分子分辨率监测流量揭示了纳米级流量的几个独特特征。特别地，热波动在纳米级尺度上变得显着，结果，流动本质上是随机的。此外，该流动显得无摩擦，并且主要受到纳米管孔的入口和出口处的屏障的限制。与宏观流体动力学的预测相反，观察到的流速很高（每纳秒和纳米管有5.8个水分子），与通过跨膜蛋白aquaporin-1的流速相当，并且实际上与纳米管的长度无关。可以通过一维连续时间随机游走对纳米水流的所有这些不同特征进行定量建模。在很长一段时间内，纯水隔间被排干，水的净流因夹在两个纳米管膜之间的水的结构化溶剂化层的形成而中断。研究了承压水单层的结构和热力学方面。

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