Study on Diffusion of Hydrocarbons in FAU and MFI Zeolites by Molecular Simulation and Related Experiments  

作　　者：Yuan Shuai Liu Yujian Tian Huiping Dai Zhenyu Zhao Yi Zhou Han Long Jun 

机构地区：[1]Research Institute of Petroleum Processing,SINOPEC

出　　处：《China Petroleum Processing & Petrochemical Technology》2012年第4期1-8,共8页中国炼油与石油化工（英文版）

基　　金：the key Project of Chinese National Programs for Fundamental Research and Development (973 Program) (No.2010CB732301) for financial supports

摘　　要：The diffusion of C4-24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systemati- cally by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics of alkanes, cyclo- alkanes and aromatics in FAU and MFI zeolites were obtained. It was found out that the 12-member-ring openings between the two adjacent super cages limited the diffusion of hydrocarbons in FAU zeolites, and the hydrocarbon molecules diffused more easily in the intersections of MFI zeolite channels than in the straight channels between the intersections. It was more difficult for the molecules to diffuse in the sinusoidal channel of the MFI zeolite than in the straight channel because of the atoms at the comer of sinusoidal channel. The diffusion of three kinds of C6 alkanes was studied by gravity sorption method. The simulation results were well consistent with the experimental results, indicating that the simulation results were con- vincing.The diffusion of C4—C24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systematically by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics of alkanes, cycloalkanes and aromatics in FAU and MFI zeolites were obtained. It was found out that the 12-member-ring openings between the two adjacent super cages limited the diffusion of hydrocarbons in FAU zeolites, and the hydrocarbon molecules diffused more easily in the intersections of MFI zeolite channels than in the straight channels between the intersections. It was more difficult for the molecules to diffuse in the sinusoidal channel of the MFI zeolite than in the straight channel because of the atoms at the corner of sinusoidal channel. The diffusion of three kinds of C6 alkanes was studied by gravity sorption method. The simulation results were well consistent with the experimental results, indicating that the simulation results were convincing.

关 键 词：hydrocarbons DIFFUSION FAU MFI 

分 类 号：O621.2[理学—有机化学]