日本ゼオライト学会　刊行物 Publication of Japan Zeolite Association

Zeolites are well known for their properties like solid acidity, shape selectivity and ion exchange capability. These materials are widely used as catalysts, adsorbent of pollutants, molecular sieves, etc. Moreover recently zeolites find its way in important application areas like solid support of molecular catalyst, inorganic membrane, inorganic template for making carbon materials. As zeolite structures are well-defined, computer simulation studies e.g. quantum chemistry, molecular dynamics and monte carlo methods can be applied to rationalize reaction mechanism, adsorption and diffusion mechanism and so on.

In this review, we summarize an update of the recent application of computer simulation techniques to zeolite study: 1) application in defining zeolite structure, 2) application in explaining adsorption and diffusion mechanism of zeolite, 3) application in understanding the synthesis mechanism of zeolite, 4) application in determining active site and reaction mechanism in catalytic reaction. We introduced a few of our computer simulation results for example, the change of MFI structure due to the substitution of silicon by titanium, the identification of position of aluminum and sodium in NaY, reproduction of adsorption isotherm for chloroflurocarbon molecules, permeation mechanism of zeolite membrane, intergrowth of zeolite by chamical vapor deposition and activation mechanism of methane on GaZSM-5.