Simulation of benzene adsorption in zeolite HY using supercage-based docking

The adsorption of benzene in zeolite HY was investigated by a newly developed molecular docking simulation utilizing the Monte Carlo minimization algorithm and the COMPASS force field model. Instead of unit cell-based sampling typically used, the simulation was based on the sampling inside a faujasite supercage. This improved the determination of preferential adsorption sites in the zeolite HY structure. The more effective exploration of the configurational space of benzene in the zeolite HY cavity is illustrated by the higher number of adsorption sites identified per supercage. The simulation predicted a new stable adsorption site, where benzene is located over unprotonated four-membered ring, in addition to confirming the multiple benzene adsorption sites at proton and window sites in the zeolite HY supercage.