A MOLECULAR-DYNAMICS COMPUTER STUDY OF WINDOW FLUCTUATIONS IN ZEOLITE-A

A molecular dynamics study of the window fluctuations in Na and K zeol ite A was carried out. The results show that the extraframework cation s significantly affect both the mean value of the diameter and the amp litude of the fluctuations of the windows in the zeolite. The calculat ed spectral density of the window deformations shows the most prominen t peak around 100 cm-1. The window characteristics are dependent on th e nature of the cations, namely, on their atomic mass and polarizabili ty.