Molecular sieve effect of chemically modified Na-A type zeolite and its molecular dynamic simulation

Summary In this study, the precise window shrinkage of Na-A type zeolite (Na-A) in the order of 0.1by calcination after rehydration, a partial K exchange and low temperature adsorption was evaluated[1],[2],[3]. It was understood that the precise window shrinkage of thermally and chemically modified Na-A was related to the behavior of Na located in the center of 8 oxygen members ring. Following the adsorption evaluation of oxygen selectivity based on an oxygen/nitrogen binary system and CO 2 selectivity based on CO 2 /nitrogen binary system, a more precise relationship between the window shrinkage and the behavior of Na located at the center of 8 oxygen members ring was studied with an MAS-NMR, a single crystal X-ray diffraction (SCXD) and a molecular dynamic simulation (MD).