SIMULATION OF DYNAMIC BEHAVIORS OF SIMPLE AROMATIC-HYDROCARBONS INSIDE THE PORES OF A PENTASIL ZEOLITE

Dynamic behaviors of benzene, toluene, and xylene isomers inside the pores of ZSM-5 were simulated using a super minicomputer. The results of calculations were visualized by means of computer graphics. Molecular diameters of these aromatic hydrocarbons are barely larger than the pore size of ZSM-5; however, from the calculation of molecular mechanics between these molecules and ZSM-5, it is clear that they are excited and can pass through the pores of ZSM-5. The energy level of p-xylene entering the pores of ZSM-5 with the methyl group in front was the lowest among the molecules studied in all positions of the pore channels. When these aromatics passed through the pores of ZSM-5, the interaction between the methyl groups of aromatics and the pore's wall of ZSM-5 was fairly large. © 1992.