In this study, via molecular dynamic simulations, we showed that the latest described graphene-like carbon nitride membranes, such as g-C4N3, g-C6N6, and g-C3N4 single-layers, can be used as high-performance membranes for water desalination. In addition to having inherent nanopores and extraordinary mechanical properties, the carbon nitride membranes have high water permeability and strong ion rejection capability. The important point about carbon nitride membranes is that the open or closed state of the pores can be changed by applying tensile stress and creating a positive strain on the membrane. The effect of the imposed pressure, the tensile strain, the ion concentration, and the effective pore size of the membranes are reported. It is demonstrated that, with the applied tensile ‎strain of 12%, the g-C6N6 membrane is the best purification membrane, with a water permeability of 54.16 ‎L/cm2/day/MPa and the ion rejection of 100%. Its water permeability is one order of magnitude greater than other one-atom-thick membranes.

中文翻译：

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用于高性能盐水淡化的新型可调节单层氮化碳膜

在这项研究中，通过分子动力学模拟，我们表明最新描述的类石墨烯氮化碳膜，如 g-C4N3、g-C6N6 和 g-C3N4 单层，可以用作水的高性能膜。海水淡化。除了具有固有的纳米孔和非凡的机械性能外，氮化碳膜还具有高透水性和强离子排斥能力。关于氮化碳膜的重要一点是，可以通过施加拉应力并在膜上产生正应变来改变孔的打开或关闭状态。报告了施加的压力、拉伸应变、离子浓度和膜的有效孔径的影响。结果表明，在施加 12% 的拉伸应变时，g-C6N6膜是最好的净化膜，透水率为54.16L/cm2/day/MPa，离子截留率为100%。它的透水性比其他单原子厚的膜高一个数量级。