STRUCTURE AND DYNAMICS OF EXCHANGED CATIONS IN ZEOLITES AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS

The application of molecular dynamics and computer graphics techniques to understand the structure and the dynamics of different exchanged metal cations in zeolite-A, ZSM-5 and mordenite is described. The specific information derived from the above investigations include the distribution of the exchanged cations as well as the aluminum ions in the zeolite frameworks. The relevance of this information to their adsorption and catalytic properties, in many industrially important processes are studied. The illustrative examples include the molecular sieving effect of zeolite-A for the separation of O-2 and N-2, the role of multivalent cations in ZSM-5 for the deNO(x) process and the distribution of aluminum in mordenite.