论文标题
超高的渗透地纳米管膜，用于水的淡化
Ultra-high permeable phenine nanotube membranes for water desalination
论文作者
论文摘要
纳米孔的海水淡化技术取决于高水渗透的膜，同时，该膜有效地阻止了离子。在这项研究中，我们考虑了最近合成的[Science 363，151-155（2019）]苯胺纳米管（PNT）用于水脱盐应用。使用平衡和非平衡分子动力学模拟，我们表明，PNT膜完全拒绝盐，但以高度高于所有用于水过滤的膜的速率均高的速度渗透水。我们通过计算自由能的景观和静电电势轮廓来提供盐排斥和快速水传输的微观机制。集体扩散模型准确地预测了从模拟范围内的较大压力梯度中获得的水渗透性。我们提出了一种从平衡模拟数据中计算渗透性水渗透性的方法，并发现PNT膜的渗透性很高。 PNT的这些显着特性可以应用于各种纳米流体应用中，例如离子选择通道，离子晶体管，感应，分子筛分和蓝色能量收集。
Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science 363, 151-155 (2019)] phenine nanotube (PNT) for water desalination applications. Using both equilibrium and non-equilibrium molecular dynamics simulations, we show that the PNT membrane completely rejects salts, but permeates water at a rate which is an order-of-magnitude higher than that of all the membranes used for water filtration. We provide the microscopic mechanisms of salt rejection and fast water-transport by calculating the free-energy landscapes and electrostatic potential profiles. A collective diffusion model accurately predicts the water permeability obtained from the simulations over a wide range of pressure gradients. We propose a method to calculate the osmotic water permeability from the equilibrium simulation data and find that it is very high for the PNT membrane. These remarkable properties of PNT can be applied in various nanofluidic applications, such as ion-selective channels, ionic transistors, sensing, molecular sieving, and blue energy harvesting.
