Molecular Simulations of FCC Dry Gas Components Adsorption in Zeolite Y

Adsorption of FCC dry gas components, hydrogen（H2）, nitrogen（N2）, methane（CH4）, ethane（C2H6） and ethylene（C2H4） in zeolite Y was studied by performing the Grant Canonical Monte Carlo（GCMC） simulations at 298K and 823K and under a pressure range up to 10 MPa. Simulation results were analyzed using the Langmuir model, which presented fitting of dry gas components adsorption to be suggested as the monolayer adsorption. C2H4 presented most single adsorption amount, which reached 7.63 mol/kg at 298K under a pressure of 200kPa. Thermodynamic parameters of the Gibbs free energy change, enthalpy change and entropy change were analyzed based on adsorption equilibrium constant obtained from the GCMC simulations. The results suggested that it was more favorable for C2H4 to be adsorbed in zeolite Y. Adsorption molecules were in ordered arrangement in the zeolite, and C2H4 exhibited a more orderly arrangement than other components. Additionally, a competition in the adsorption of a mixture of dry gas components was found, and supercages were the priority adsorption space. The competition was favorable to CH4 and C2H6, and the competitive power was affected by temperature.