Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
نویسندگان
چکیده
منابع مشابه
Proton Adsorption Selectivity of Zeolites in Aqueous Media: Effect of Si/Al Ratio of Zeolites.
In addition to their well-known uses as catalysts, zeolites are utilized to adsorb and remove various cations from aqueous system. The adsorption of the cations is ascribed to the negative charge of zeolites derived from isomorphous substitution of Si by Al. The amount of Na+ adsorption on 4A, X, Y, Na-P1 and mordenite type zeolites were determined in aqueous media, in a two-cation (Na+ and H+)...
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The saturation of negative charges of zeolites by specific cations to modify their physicochemical and catalytic properties has broadened the applications of zeolites. The adsorption behavior of H+ to Li+, Na+, K+, Rb+ and Cs+-saturated Linde-type A, Na-P1, mordenite, X type and Y type zeolites was evaluated at different pH-pM, where pH-pM is equal to log {(M+)/(H+)} and M+ represents either Li...
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In this short review it is demonstrated how molecular simulation can be used to obtain molecular insights in the behaviour of molecules inside the pores of zeolites. Whereas straightforward molecular dynamics can be used to study the behaviour of small molecules inside the pores, the study of the long chain hydrocarbons that are important in petrochemical applications require special computatio...
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It seems using the Maxwell-Stefan (M-S) diffusion model in combination with the vacancy solution theory (VST) and the single-component adsorption data provides a superior, qualitative, and quantitative prediction of diffusion in zeolites. In the M-S formulation, thermodynamic factor (Г) is an essential parameter which must be estimated by an adsorption isotherm. Researchers usually utilize the ...
متن کاملAdsorption of Ni2+ Ions onto NaX and NaY Zeolites: Equilibrium, Kinetics, Intra Crystalline Diffusion, and Thermodynamic Studies
This paper focuses on intra crystalline diffusion of Ni2+ ions onto NaX and NaY zeolites. The zeolites are obtained by the hydrothermal synthesis method. The samples were characterized by several techniques: X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM) coupled with Energy Dispersive Spectroscopy (EDS) and InfraRed Spectroscopy (FT-IR). Physical parameters such as p...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2008
ISSN: 0009-2665,1520-6890
DOI: 10.1021/cr8002642