Abstract
Non-equilibrium molecular dynamics was performed to investigate the influence of the grain boundary region in CHA-type zeolite membranes on the permeability and selectivity of a CO2/CH4 gas mixture. It was confirmed that under the investigated gas pressure, the grain boundary was preferentially occupied by CO2, resulting in an increase in the CO2 selectivity and flux. The results indicated that a CHA membrane with a fine controlled grain boundary structure could exhibit increased selectivity and permeability for condensable gas species compared to perfect crystalline CHA membranes.
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