Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study

Abstract

The industries discharge a variety of pollutants, such as heavy metals, organic toxins, and oils, in water resources. Exposure of these contaminants in water causes adverse health effects on various forms of life. Novel materials are needed for the effective removal of pollutants from industrial wastewater. Graphene and hexagonal boron nitride (hBN) sheets are promising materials for removal of organic pollutants. In this work, the suitability of the sheets for the separation of the ethanol–water mixture is investigated by studying the adsorption and structural behavior of ethanol–water mixtures in slit pores with variable width (7–13 A) using molecular dynamics simulations. The selectivity of ethanol is found to depend on the pore-width and nature of the pore walls. The selectivity of ethanol is highest for 9 A pores and lowest for 7 A pores, irrespective of the nature of the pore walls. However, selectivity of ethanol is relatively higher for hBN pores compared to the graphene pores, for all the conside...