Prediction of adsorption and separation of water–alcohol mixtures with zeolite NaA

A new effective pair potential was parameterized for the prediction of the adsorption of mixtures of water and methanol or ethanol in zeolite NaA. The pressure dependence of the adsorption properties such as equilibrium amount of adsorption and isosteric heat of adsorption were calculated at 378 K by molecular simulations. Significantly higher adsorption selectivities were found for water in a wide range of pressure as compared with previous simulation results. The verification of the new model was made by calculating also some structural characteristics of the system.