This study presents molecular simulation techniques applied to adsorption of poliaromatic compounds in mesoporous molecular sieves. The simulated equilibrium results are compared to previously published experimental results. Pore blockings may be responsible for the large differences found between simulated and experimental isotherms, which had been reported for other sorbate/sorbent systems. A detailed structural analysis is also presented. The analysis was performed using the detailed structures for the crystals and molecules, the statistics of the molecules centers of mass during the simulation, and the orientation of the normal vector to the plane of the molecules aromatic ring. Based on this analysis, the adsorption sites and molecules positioning in the adsorbent channels were proposed.