We present an efficient Monte Carlo algorithm for simulating diffusion in tight-fitting host–guest systems, based on using zeolite normal modes. Computational efficiency is gained by sampling framework distortions using normal-mode coordinates, and by exploiting the fact that zeolite distortion energies are well approximated by harmonic estimates. Additional savings are obtained by performing l...

Implementation of a computer program package for automated collection and processing of rotation electron diffraction (RED) data is described. The software package contains two computer programs: RED data collection and RED data processing. The RED data collection program controls the transmission electron microscope and the camera. Electron beam tilts at a fine step (0.05-0.20°) are combined w...

Adsorption of benzene and p-xylene on silicalite at infinite dilution at 20 "C has been investigated via direct integration and Monte Carlo techniques. A small uncertainty in crystal structure causes a very large difference in the values of the Henry constants, while the internal energy of adsorption is less sensitive to this uncertainty. The sensitivity of the Henry constant to structural deta...

Membrane-based separations are an attractive means to separate hydrogen from gas mixtures in order to use hydrogen in energy-related applications. Zeolite membranes are robust materials that are well suited to be used in harsh conditions, but they are not typically selective for hydrogen. Several studies have shown that highly selective separations of hydrogen are possible using zeolite membran...

MFI-type zeolites [1] are compounds defined by the chemical formula NaxAlxSi96xO192. Sodium cations are free while Aluminium is substituting Silicium of the structure. When the ratio Si/Al>1000, the zeolite is named silicalite, while below, one calls it NaZSM5 zeolite. These MFI-type zeolites can be represented by a network of interconnected channels. The distance between two intersections is r...

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• Silicalite-1 encapsulated Ni catalyst with improved stability for dry reforming of methane. Different synthesis protocols affect the structure catalysts. Fully prevents sintering and coking. The catalysts in methane (DRM) is a known issue. In this paper an encapsulation strategy has been employed to improve compared conventional impregnation methods. Herein, nickel nanoparticles silicalite-1 ...