Simulation of 3QMAS NMR Spectra for Mordenite with the Point Charge Model

$^{27}AI$ triple quantum magic angle spinning (3QMAS) NMR spectra of several mordenite (MOR) sample were simulated with the point charge model method and compared with experimental 3QMAS spectra. Signal positions from different tetrahedral (T) sites in 3QMAS spectra are mainly governed by local structures of T sites such as T-O-T angles and T-O bond lengths. When preparation methods, cations in addition to Si/Al rations vary, the local structures of T sites in MOR change enough to alter signal patterns in 3QMAS of MOR. This inhibits to study the of Al distribution variation over 4 different T sites in mordenite during process such as dealumination by 3QMAS spectra.