Molecular dynamics simulations have been conducted for a NaY zeolite and Li doped amorphous silica. These have enabled i) the experimentally derived 29Si MAS-NMR spectrum for the zeolite to be predicted with good accuracy (within 2%) and ii) the characterisation of local, environments in α-SiO 2 and the nature of oxygen moeties in the Li-Si-O system to be elucidated. These theoretical analyses have required the use of charge distribution effects which have been developed during this work.
