Grand canonical ensemble Monte Carlo and equilibrium molecular dynamics methods were used to simulate the adsorption and diffusion of water and ethanol in NaA zeolite from 298 to 423K. Competitive adsorption was found for the water/ethanol mixture adsorbed in NaA zeolite. Molecular diffusion in zeolite channels was affected more strongly by temperature than by adsorption. Permeation fluxes of pure water and ethanol through a NaA zeolite membrane were predicted on the basis of the simulated data for adsorption and diffusion. The contributions of adsorption and diffusion to the permeation flux were evaluated. An increased diffusivity at elevated temperatures was the main contributor to an improvement in water permeation.

Simulation of Adsorption, Diffusion, and Permeability of Water and Ethanol in NaA Zeolite Membranes. S.Guo, C.Yu, X.Gu, W.Jin, J.Zhong, C.L.Chen: Journal of Membrane Science, 2011, 376[1-2], 40-9