Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

Molecular dynamics simulation of the permeation processes of single and mixed gases of iso- and n-butane through a ZSM-5 type silicalite membrane are presented. After 200 ps of simulation time the permeation of n-butane is observed whereas the permeation of iso-butane is not observed. The permeation of n-butane at 373 K takes place after the saturation of the zeolite pores, whereas at higher temperature, 773 K, it occurs without significant pores saturation. The calculated permeability of n-butane is close to experimental data. The permeation of the gas mixture shows that the membrane can separate the two isomers, n-butane permeates whereas iso-butane does not.