Grand Canonical Monte Carlo Simulations of Olefins Adsorption in Zeolite ZSM-5

摘要

The adsorption behavior of ethylene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo (GCMC) simulations. It is found that ethylene and propylene molecules show different adsorption behaviors in the zeolite cavum. The adsorption isotherms of ethylene and propylene in ZSM-5 at 298K and 823K were simulated. The results exhibit that the molecular adsorption is influenced at various temperatures and pressures, leading to different rules for the adsorption of ethylene and propylene molecules in zeolite. At low temperature, when the pressure is enhanced from 100kpa to 1000 kpa, the adsorption amounts of olefin molecule increase obviously and the loading of ethylene are significantly larger than those of propylene. The adsorption of propylene has a preferential adsorption site in cross position, and nearly reaches saturation at pressure higher than 300kPa. While at 823K the adsorption of ethylene is inhibited with lower loading than those of propylene.