Journal of Physical Chemistry B, Vol.109, No.18, 8845-8851, 2005
The adsorption and localization of mixtures of C-4-C-7 alkane isomers in zeolites by computer simulation
Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques were employed to simulate the adsorption of binary mixtures Of C-4-C-7 alkane isomers in ISV and MOR zeolites at 300 K, and the results were compared to that in MFI. Unlike in MFI, the amount of adsorption of the linear and branched alkanes all increases with pressure increasing in ISV and MOR for 0.5-0.5 gas-phase mixtures. The location of alkane isomers is astatic, and it does not exhibit obvious orientation in ISV and MOR. The interaction energy of 2-methylpropane-zeolite is obviously higher than that of n-butane-zeolite in MFI. As to ISV and MOR, the interaction energy between 2-methylpropane and zeolite is a little lower than that between n-butane and zeolite. It can be found that the zeolite MFI behaves quite differently in adsorption from ISV and MOR.