Zeolite framework stability, computational

There are a few ab initio computational studies which deal with the order of stability of acid sites in other zeolite frameworks, where precise experimental data are lacking and only indirect information is available about preferential... 

The overwhelming success of using theoretical methods to predict and explain experimental results has encouraged and stimulated the application of computers to new areas of research in zeolite chemistry. The capability of current computational techniques used in zeolite studies includes molecular modelling of the framework structure, simulation of X-ray diffraction data, predictions of the physical and chemical properties of zeolite crystals, their stability at different temperatures and pressures leading to prediction of new structures, the adsorption and diffusion of sorbed molecules, calculating vibrational properties of sorbed and sorbent molecules and predicting the reaction pathways in catalytic reactions. 

Jackson and Catlow [12-13] studied the stabilities of various zeolites using the static lattice energy simulation technique. In addition, the energetic distribution of non-framework cations and the relative stabilities as a function of Si/Al ratio in faujasite, zeolite A and silicalite were also studied. Reliable interatomic potentials necessary for such calculations were derived empirically in collaboration with Sanders [14]. These potentials and related force fields commonly used in zeolite computational studies are discussed later in this section. The adsorption of various molecules in zeolites leading to... 

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