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Experimental evidences have shown that graphene oxide (GO) can be impermeableto liquids, vapors and gases, while it allows a fast permeation of watermolecules. The understanding of filtration mechanisms came mostly from studiesdedicated to water desalination, while very few works have been dedicated todistilling alcohols. In this work, we have investigated the molecular levelmechanism underlying the alcohol/water separation inside GO membranes. A seriesof molecular dynamics and Grand-Canonical Monte Carlo simulations were carriedout to probe the ethanol/water and methanol/water separation through GOmembranes composed of multiple layered graphene-based sheets with differentinterlayer distance values and number of oxygen-containing functional groups.Our results show that the size exclusion and membrane affinities are notsufficient to explain the selectivity. Besides that, the favorable watermolecular arrangement inside GO 2D-channels forming a robust H-bond network andthe fast water diffusion are crucial for an effective separation mechanism. Inother words, the separation phenomenon is not only governed by affinities withthe membrane (enthalpic mechanisms) but mainly by the geometry and size factors(entropic mechanisms). We verified that the 2D geometry channel with optimalinterlayer distance are key factors for designing more efficient alcohol-waterseparation membranes. Our findings are consistent with the availableexperimental data and contribute to clarify important aspects of the separationbehavior of confined alcohol/water in GO membranes.

Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: entropic versus enthalpic factors