Structures and dynamics of alkali ion-exchanged ZSM-5 as investigated by molecular dynamics and computer graphics

Much attention has recently been given to ion-exchanged zeolites in relation to their application as catalysts, adsorbents, and various functional materials. Molten dynamics (MD) has been widely applied for understanding the structure and physical properties of various substances including simple liquids, water, molten sales, liquid metals, glasses, and proteins, but it was scarcelly applied to the simulations of zeolite structure. The objective of the present study was to demonstrate the applicability of the MD method coupled with computer graphics (CG) techniques for estimating the position of cations in alkali ion-exchanged ZSM-5. Ion-exchanged ZSM-5 was selected because of its importance in various catalytic reactions. It should also be noted that experimental determination of cation positions is not easy for ZSM-5 because of the small number of ion-exchange sites.