With the expansion of the modern chemical industry into the nanoscale, two-dimensional (2D) graphene-based membranes have gained significant attention in alcohol/water mixture separation due to their large lateral dimensions and nanometer thickness. However, the interface-induced effect is poorly explained for a further understanding of the confined transfer mechanism of mixed fluids through 2D nanochannels. In this work, we proposed a theoretical framework considering the interfacial adsorption effect and effective transfer path of mixed fluids to describe the selectivity accurately of different alcohol/water systems (ethanol/water, n-butanol/water, and isopropanol/water) in 2D graphene-based membranes. Our results demonstrated that the low friction resistance of water contributed to the high permeation of water and the high selectivity of water/alcohol. Finally, we also discovered that there was a beneficial permeation for alcohol rather than water within a certain range of slit widths in the graphene channel, and the different slit widths for the graphene and MXene channels would have their specific separation performance for ethanol/water mixture due to the change of wettability and confined degree.

中文翻译：

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石墨烯基膜中醇/水分离的建模：界面吸附的作用和有效的转移路径

随着现代化学工业向纳米尺度的扩展，二维（2D）石墨烯基膜由于其大的横向尺寸和纳米厚度而在醇/水混合物分离中获得了极大的关注。然而，对于进一步理解混合流体通过二维纳米通道的受限传输机制，界面诱导效应的解释很少。在这项工作中，我们提出了一个考虑混合流体的界面吸附效应和有效传递路径的理论框架，以二维准确地描述不同醇/水体系（乙醇/水、正丁醇/水和异丙醇/水）的选择性石墨烯基膜。我们的结果表明，水的低摩擦阻力有助于水的高渗透性和水/酒精的高选择性。最后，我们还发现，在石墨烯通道的一定狭缝宽度范围内，酒精而不是水有利于渗透，并且石墨烯和MXene通道的不同狭缝宽度对乙醇/水混合物具有特定的分离性能由于润湿性和密闭度的变化。