Influence of force fields on the selective diffusion of para-xylene over ortho-xylene in 10-ring zeolites

A molecular dynamics study of diffusion of p-xylene and o-xylene has been performed over three different pure silica 10-ring zeolites, MFI, SFG and TUN. The shape selective properties of the frameworks of these three materials have been tested using four different types of force fields commonly used based on united atom, rigid-ion and core-shell approximations. The performance of each force field is analysed in order to find which force fields can give sufficiently accurate estimations that allow to select appropriate zeolites for selective separation of para/ortho xylene. This performance was found to depend on the quality of the structural properties of the zeolite, in particular the size and shape of the 10 rings which act as bottlenecks for the diffusion. The computational results allow us to define some optimum characteristics for the selective diffusion of p-xylene.