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KMC Simulations of Surface Diffusion of Benzene and Propylene in MCM-22 and β Zeolites

Author: ZhangZuo
Tutor: LiuHui
School: Beijing University of Chemical Technology
Course: Chemical Engineering
Keywords: Kinetic Monte Carlo (KMC) MCM-22 βzeolite diffusivity Maxwell-Stefan equation
CLC: O643.36
Type: Master's thesis
Year: 2006
Downloads: 178
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Abstract


Zeolite MCM-22 is a novel zeolite. Compared with other common types of zeolites, MCM-22 possesses an interesting and unusual framework structure: there are two independent pore systems formed by interconnected sinusoidal 10-MR pores and an independent 12-MR supercage. β zeolite is the only known zeolite containing a three dimension system of large pores circumscribed by rings of 12-MR. The unusual framework topology, high thermal stability, large surface area and good adsorption capacity render the two zeolites very attractive for petroleum chemical applications such as alkylation of benzene with ethylene or propylene.Though the diffusion of benzene and propylene in zeolite MCM-22 and β have received considerable interests in the recent years, the research of occupancy dependences of difrusivities in zeolites are very scarce. In this paper, the occupancy dependence of diffusivity of benzene and propylene in zeolites MCM-22 and β were studied by performing KMC simulations, and the simulation results were compared with the Maxwell-Stefan (M-S) formulation that describes surface diffusion in porous matrix. During the simulation, in order to provide accurate data we

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Catalytic > Catalyst
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