| Abstract
| - A grand canonical ensemble Monte Carlo simulation is performed to investigate the adsorption, heat of adsorption,and distributions of thiophene in all-silica Y and Na−Y zeolites. Biased particle insertions and deletions were implementedto allow the computation of equilibrium adsorption isotherms of such molecules. The calculated number of absorbedthiophene molecules in these zeolites is in good agreement with the experimental data. The calculated results showthat the number absorbed of thiophene molecules in Na−Y is much greater than that in all-silica Y over the rangeof pressure. The calculated heat of adsorption is in good agreement with experimental results. The Na−Y zeolite, ratherthan all-silica Y, preferentially adsorbs the thiophene. A distribution analysis of the adsorbed phase structure revealsa different adsorption site in the zeolites.
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