A Computer Simulation of the Adsorption and Diffusion of Benzene and Toluene in the Zeolites Theta-1 and Silicalite |
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| Authors: | A. K. Nowak A. K. Cheetham S. D. Pickett S. Ramdas |
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| Affiliation: | 1. Chemical Crystallography Laboratory , University of Oxford , 9 Parks Road, Oxford , OX1 3PD , UK;2. BP Research Centre , Chertsey Road, Sunbury-on-Thames , TW16 7LN , UK |
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| Abstract: | Abstract The influence of the framework geometries of zeolites on the adsorption and diffusion of benzene and toluene molecules has been studied through computer simulations. The behaviours of the uni- and bi-dimensional pore zeolites, theta-1 and silicalite, respectively, have been compared. |
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| Keywords: | Zeolite benzene toluene interaction energy heat of adsorption activation energy of diffusion |
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