Simulation of dynamic behaviors of simple aromatic hydrocarbons inside the pores of a pentasil zeolite

Catalytic transformation of C7–C9 methyl benzenes over USY-based FCC zeolite catalyst

“…The higher ratio of T/TMBs could be due to the slow desorption rate of trimethylbenzene isomers [33]. In addition, since TMBs are necessary intermediates for coke formation, conversion of TMBs to coke may also serve as explanation for the low TMB yield in relation to toluene [34,35].…”

DFT study of the interaction of the HZSM-5 zeolite with the benzene molecule

“…The best initial position, based on minimum-energy criteria, was found with benzene at the center of the model cavity and its ring oriented approximately perpendicular to the plane of the zeolite. This conformation corresponds to a σ complex and resembles the minimum-energy conformation previously obtained with molecular dynamics [13]. From this position, we started a constrained geometry optimization where only the benzene molecule and the acid hydrogen were allowed to move, leaving the rest of the zeolite structure frozen.…”

“…The protolytic cracking of ethene in the HZSM-5 zeolite has been studied to estimate its activation barrier [8]. Additionally, molecular simulations have been performed to elucidate the adsorption and diffusion properties of aromatics inside the HZSM-5 zeolite [12,13].…”

Benzene Adsorption in Microporous Materials

“…In order to interpret this anomalous adsorption behaviour, studies on the spatial distribution of benzene molecules within the silicalite-1 framework have been carried out using different methods (Snurr et al, 1993;Nakazaki et al, 1992;Mentzen and Lefebvre, 1997;Sacerdote et al, 1990;Bulow et al, 1989;Zibrowius et al, 1985;Xiao and Wei, 1992;Mentzen, 1987;Floquet et al, 2003;Goyal et al, 2000;Vigne-Maeder and Jobic, 1990;Inui and Nakazaki, 1991;Talu, 1991;Raksakoon and Limtrakul, 2003;Lafebvre and Mentzen, 1994). It has been generally accepted that at loadings ≤4 m.(u.c.)…”