A Molecular Dynamics Study of the adsorption of Freon R12 in ZSM5 zeolite

초록

The increased awareness of the environmental hazards of Freon molecules has led to the development of new separation medias. Zeolites are widely used in industry as ion-exchanger, sorbents and catalysts, and it is recognized as interesting alternatives to other separation media at Freon cleaning process. A simple model is used for predicting the adsorption behaviours of Freon molecule R12 in zeolite ZSM5, the zeolite framework is modelled base on the well-known T model and molecular dynamics simulations are performed with the cation-framework model of Jaramillo and Auerbach. With the help of quantum calculations, the interaction among on R12 molecules is also investigated, so a serial of MD simulation are performed to study the adsorption behaviour of R12 in ZSM5 zeolite. These simulations show that the non-framework cations play an important role in the interaction with guest R12 molecules and the migration of guest molecule inside zeolite can significant affects the host-guest interaction.