Competitive Adsorption of Styrene and Acetone on H-ZSM5 Zeolites: Comparison between molecular simulation calculation and experimental results

Competitive adsorption of styrene and acetone on H-ZSM5 zeolites with different Si/Al molar ratios (191, 95, 47 and a reference ZSM-5 with no Al substitution) was studied by molecular simulation, utilising the Grand Canonical Monte Carlo method, and will be compared with experimental results obtained in batch. Simulations show that the presence of hydrogen for the Al/Si substitution hinder the access of styrene to the channels involved. Batch experiments will be carried out by separately adding styrene and acetone to the zeolites to confirm the increase of the sorption capacity for styrene with the acidity decrease. The effect of acidity on acetone is negligible. The acidity effect can be exploited for the separation of the styrene/acetone mixture.