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《Journal of Beijing University of Chemical Technology(Natural Science Edition)》 2006-03
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Diffusivity of benzene in β zeolite: Kinetic Monte Carlo simulations

ZHANG Yu ZHANG Zhou LIU Hui CHEN Biao-hua(Key Lab of Science and Technology of Controllable Chemical Reactions,Ministry of Education,Beijing University of Chemical Technology,Beijing 100029,China)  
Kinetic Monte Carlo(KMC) simulations were performed in order to study the diffusion behavior of benzene molecules in β zeolite,and the simulation results were compared with those obtained using the Maxwell-Stefan(M-S) equations which describe surface diffusion in a porous matrix.During the simulations,various parameters were introduced in order to calculate the intermolecular interactions.The results show that the M-S equations can describe the diffusion behaviors in β zeolite very well.In particular,the occupancy dependencies of M-S diffusivities in the KMC simulation are consistent with the M-S equations given appropriate choice of the interaction factor f.Furthermore,the presence of an attractive effect on the adsorbate molecules in large pore zeolites is clearly demonstrated.
【Fund】: 教育部科学技术研究重点项目(02017);; 国家“973”计划(2004CB217804)
【CateGory Index】: O621.25
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