Preferential Adsorption from Liquid Water–Ethanol Mixtures in Alumina Pores

The sorptivity, structure, and dynamics of liquid water–ethanol mixtures confined in alumina pores were studied by molecular dynamics simulations. Due to an effective stronger attraction between water and the alumina surface, our simulations show that water is preferentially adsorbed in alumina nanopores from bulk solutions of varying composition. These results are in good qualitative agreement with experimental data reported by Rao and Sircar (<i>Adsorpt. Sci. Technol.</i> <b>1993</b>, <i>10</i>, 93). Analysis of the simulated trajectories allows us to predict that water diffuses through the narrow pores more easily than ethanol, in part because of its smaller size. Our results suggest that ethanol has an antiplasticization effect on water within the narrow pores considered here, whereas it has a plasticization effect on water in the bulk. Rao and Sircar suggested that alumina could be used in concentration swing and/or concentration-thermal swing adsorption processes to separate water from ethanol. In addition, our results suggest the possibility of using alumina for manufacturing permselective membranes to produce anhydrous ethanol from liquid water–ethanol solutions