关键词: 分子筛, 蒙特卡罗模拟, 硅, 分子筛, 吸附, 甲烷, 乙烷, 丙烷

Configurational-bias Monte Carlo simulation technique in the grand canonical ensemble were employed to simulate the adsorption equilibrium of methane-propane and ethane-propane binary mixtures (300 K, 345 kPa) in MFI zeolite. The simulation results are in good agreement with the experimental data. Furthermore, the adsorption of methane-propane and ethane-propane binary mixtures (300 K, 345 kPa) in FER, ISV, MEL, MFI, MOR, and TON zeolites were simulated respectively. The results show that the selectivity of the zeolites for longer alkanes for the methane-propane mixtures is in the order of ISV > MFI > MEL > FER > TON > MOR (with molar fraction of 0.5 for methane in gas phase), and for the ethane-propane mixtures, the order is ISV > MOR > MFI > FER > MEL > TON (with molar fraction of 0.5 for ethane in gas phase). For the selectivity of the MOR zeolite, there is an obvious difference between the methane-propane and ethane-propane systems. The ISV zeolite has the largest adsorbed amount for these two mixtures, and the next is MFI or MEL or FER, the adsorbed amount of these three zeolites is similar. MOR and TON zeolites have a small capacity of adsorption.

Key words: MOLECULAR SIEVE, MONTECARLO SIMULATIONS, SILICON, MOLECULAR SIEVE, ADSORPTION, METHANE, ETHANE, PROPANE