Diffusion and Adsorption of Benzene and Propylene in MFI,MWW and BEA Zeolites:Molecular Dynamics and Grand Canonical Monte Carlo Simulations |
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| Authors: | SUN Xiao-yan JIAO Wei XIANG Shu-guang LI Jian-wei |
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| Affiliation: | SUN Xiao-yan1,JIAO Wei1,XIANG Shu-guang1 and LI Jian-wei2* 1. The Hi-Tech Institute for Petroleum and Chemical Industry,Qingdao University of Science and Technology,Qingdao 266042,P. R. China,2. State Key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029 |
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| Abstract: | The diffusion and adsorption behaviors of benzene and propylene in zeolites MFI, MWW and BEA have been studied by molecular dynamics(MD) and grand canonical Monte Carlo(GCMC) simulations. The diffusion coefficients of benzene and propylene in MFI, MWW and BEA zeolites were calculated by simulating the mean-square displacements(MSD) at 298 and 600 K. Benzene and propylene showed the different adsorption rules in the channels of the three zeolites. For propylene, the molecular loadings decreased in the order:... |
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| Keywords: | Zeolite Molecular dynamics Diffusion Adsorption Grand canonical Monte Carlo |
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