Molecular dynamics simulation of pervaporation of an ethanol–water mixture on a hybrid silicon oxide membrane

A molecular-statistical method for simulating the process of pervaporation on hybrid silicon oxide membranes is proposed. This method is a development of the control volume method. Models of three membrane samples with different densities and pore sizes were obtained. These samples were used for the molecular-dynamics simulation of pervaporation of a $95$ mol $\%$ aqueous solution of ethanol at a temperature of $343$ K. It is shown that the membrane is selective with respect to water; the component flow is found to exponentially depend on the pore size.