EQUILIBRIUM AND STRUCTURAL-PROPERTIES OF GAS MOLECULES ADSORBED IN ZEOLITE-A

The equilibrium and structural properties of gas molecules confined wi thin zeolite pore cavities were investigated via grand canonical ensem ble Monte Carlo simulations. The Lennard-Jones 6-12 potential was chos en to be a representative model for the system of adsorbed argon gases inside 5A zeolites. The adsorption isotherm, the isosteric heal of ad sorption, the energy distribution curve and the mass density profile w ere computed for the temperature of 203 K and 297 K over the bulk pres sure range varying from 50 kPa to 400 kPa. The simulation results were compared with the experimental measurement, and, in the range of temp erature 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 molecu les formed the monolayer structure near the zeolite pore wall and prom oted the second layer close to the cavity center under the influence o f both argon-argon and argon-zeolite potential minima.