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 (Al)‐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 be 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. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010