Monte Carlo simulation of Si/Al ratio in MFI structure effects on pentane isomers separation

Separation of alkanes isomers by zeolite has a special importance. In this study, Monte Carlo technique was employed to molecular simulate the adsorption of pure and binary mixtures of pentane isomers in MFI zeolite. The influences of the aluminium content on pentane isomers adsorption on MFI zeolites (Si/Al ratios 18, 31 and ∞) were investigated. Results of this study show different adsorption and selectivity properties with different Si/Al ratios that related to straight and zigzag channels structure of MFI zeolite. MFI selectivity for adsorption of linear alkanes was increased with increasing pressure. Due to adsorption competition, adsorption selectivity in mixture was more than pure. Increase the temperature result in decreasing adsorption amount and selectivity that related to the adsorption pressure.