Inelastic neutron scattering spectra of zeolite frameworks - experiment and modeling

Inelastic neutron scattering spectra of silicalite, Na-ZSM-5, zeolites X, a nd Y are measured and compared with the spectra obtained by molecular dynam ics simulations of the zeolitic frameworks. Comparison of the spectra shows a good general agreement of the experimental and modeling results, indicat ing that a generalized force field correctly describes the dynamics of the frameworks. Some discrepancies are observed. They are assigned to defects i n the samples and to the neglect of electrostatic interactions in the force field model. (C) 2001 Elsevier Science BN, All rights reserved.