Abstract
The equilibrium and structural properties of gas molecules confined within zeolite pore cavities were investigated via grand canonical ensemble Monte Carlo simulations. The Lennard-Jones 6–12 potential was chosen to be a representative model for the system of adsorbed argon gases inside 5A zeolites. The adsorption isotherm, the isosteric heat of adsorption, the energy distribution curve and the mass density profile were computed for the temperature of 203 K and 297 K over the bulk pressure range varying from 50 kPa to 400 kPa. The simulation results were compared with the experimental measurement, and, in the range of temperature and pressure considered here, the Monte Carlo data were shown to be in reasonable agreement with the available experimental values. It was observed that, at the higher surface coverage, adsorbate molecules formed the monolayer structure near the zeolite pore wall and promoted the second layer close to the cavity center under the influence of both argon-argon and argon-zeolite potential minima.
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