A molecular dynamics study of the
diffusion of trimethylbenzene
(TMB) and xylene molecules involved in toluene and TMB transalkylation
reaction has been performed over 6 different pure-silica zeolites,
containing 10- and 12-ring channels: BOG, MSE, IWR, SFS, SOF, and
UWY. The shape selective properties of these six frameworks have been
tested using two different loadings: one loading characteristic of
the early stage and another of the late stage of the reaction. The
collected data explains the diffusion behavior of these molecules
in the zeolite frameworks and allows researchers to obtain trends
and also rationalize their performance as candidates for the selective
production of p-xylene during transalkylation of
toluene and TMB. UWY appears a promising zeolite that allows the reaction
of the TMBs in the 12-ring channels, is able to host the transition
states, and favors the preferential diffusion of p-xylene in the 10-ring channels.