Zeolite adsorption, simulations aromatics

The adsorption and diffusion properties of benzene are of immense interest in zeolite research aromatics play important roles in a number of zeolite-catalyzed processes. Theoretical simulations of benzene diffusion first began to be published in the late 1980s. The first studies evaluated and minimized the potential energy of a molecule such as benzene within the channels, a method less computationally demanding than the MD simulations that followed. Most recent studies have used the TST formalism. 

For a study of reactivity within zeolite, it is hopefully a good approximation to not consider Van der Waals dispersion contribution. In a classical dynamic simulation of benzene and toluene within Y zeolite pores, Klein et al. ° decomposed the guest-host interaction energy. They showed that Van der Waals dispersion contribution was almost constant along diffusion pathways, and that the electrostatic contributions could explain alone the preferred adsorption site locations of aromatics within zeolite. The importance... 

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