Investigation of the molecular-sieve action of adsorbents. Communication 1. Simulation of the mechanism of penetration of molecules into zeolite cavities

1. The Monte Carlo method can be replaced by energy minimization for evaluation of the adsorption energy barriers in A zeolite within the framework of the classical theory of intermolecular interactions. 2. It is necessary to take into account the mobility of the ions localized in the eightmembered rings connecting the α-cavities in the evaluation of the energy barriers in the case of A-type zeolites.