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How fast does water flow in carbon nanotubes?

机译:碳纳米管中水的流动速度有多快?

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The purpose of this paper is threefold. First, we review the existing literature on flow rates of water in carbon nanotubes. Data for the slip length which characterizes the flow rate are scattered over 5 orders of magnitude for nanotubes of diameter 0.81-10 nm. Second, we precisely compute the slip length using equilibrium molecular dynamics (EMD) simulations, from which the interfacial friction between water and carbon nanotubes can be found, and also via external field driven non-equilibrium molecular dynamics simulations (NEMD). We discuss some of the issues in simulation studies which may be reasons for the large disagreements reported. By using the EMD method friction coefficient to determine the slip length, we overcome the limitations of NEMD simulations. In NEMD simulations, for each tube we apply a range of external fields to check the linear response of the fluid to the field and reliably extrapolate the results for the slip length to values of the field corresponding to experimentally accessible pressure gradients. Finally, we comment on several issues concerning water flow rates in carbon nanotubes which may lead to some future research directions in this area.
机译:本文的目的是三方面的。首先,我们回顾一下有关碳纳米管中水流率的现有文献。对于直径为0.81-10 nm的纳米管,表征流量的滑动长度数据分散在5个数量级上。其次,我们使用平衡分子动力学(EMD)模拟精确计算滑移长度,从中可以发现水和碳纳米管之间的界面摩擦,还可以通过外部场驱动的非平衡分子动力学模拟(NEMD)来计算。我们在仿真研究中讨论了一些问题,这可能是造成大量分歧的原因。通过使用EMD方法摩擦系数来确定滑移长度,我们克服了NEMD模拟的局限性。在NEMD模拟中,对于每个管子,我们都应用一定范围的外部场,以检查流体对场的线性响应,并将滑移长度的结果可靠地外推到与实验上可达到的压力梯度相对应的场值。最后,我们评论了有关碳纳米管中水流速的几个问题,这些问题可能会导致该领域的一些未来研究方向。

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