SIMULATION OF DYNAMIC BEHAVIORS OF BENZENE AND TOLUENE INSIDE THE PORES OF ZSM-5 ZEOLITE

Behaviours of benzene and toluene 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 benzene and toluene are barely larger than in the pore size of ZSM-5; however, from the calculation of molecular mechanics between these molecules and ZSM-5, it was clear that they are excited and can pass through the pores of ZSM-5. The energy level of toluene entering into 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. The energy level of toluene entering into the pores of ZSM-5 with the 4-position in front was much higher than that of benzene. When these aromatics passed through the pores of ZSM-5, an interaction between the methyl groups of toluene and the pores wall of ZSM-5 was fairly large.