Modelling of the Adsorption of Aromatics on Silicalite on Molecular-Statistical Basis

Abstract The adsorption of aromatics on zeolitic molecular sieves with a high Si/Al ratio occurs in numerous processes like separation, isomerization, alkylation, shape selectivity and others (ref. 1). The experimental results show typical characteristics, which call for an explanation. Molecular-statistical theoretical investigations which include powerful Monte Carlo methods are performed. As result one receives both the thermodynamic functions of the system in the form of averages of the simulated samples, and characteristic instantaneous configurations of the adsorbed molecules.