Combination of the Metropolis Monte Carlo and Lattice Statics Method for Geometry Optimization of H-(Al)-ZSM-5

In this article, the combination of the Metropolis Monte Carlo and Lattice Statics (MMC-LS) method is applied to perform the geometry optimization of crystalline aluminosilicate zeolite system in the presence of cationic species (H(+)), i.e., H-(Al)-ZSM-5. It has been proved that the MMC-LS method is very useful to allow H(+) ions in (AO-ZSM-5 extra-framework to approach the global minimum energy sites. The crucial advantage of the combination MMC-LS method is that, in stead of simulating over thousands random configurations via the only LS method. the only one configuration is needed for the MMC-LS simulation to achieve the lowest energy configuration. Therefore, the calculation time can he substantially reduced via the performance of the MMC-LS method with respect to the only LS method. The calculated results obtained from the MMC-LS and the only LS methods have been comparatively represented in terms of the thermodynamic and structural properties. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 1979-1985, 2010