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 o...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.展开更多
基金the key Project of Chinese National Programs for Fundamental Research and Development (973 Program) (No.2010CB732301) for financial supports
文摘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.
