Abstract
The sorption behaviour of several molecules, (CO2, C2H4 and C6H6), which exhibit a considerable quadrupole moment was studied by numerical simulation. The potential energy of the interaction of the molecules with the lattice of the Na-X zeolite was calculated in the atom-atom approximation. The resulting potential energy was obtained as a sum of the contributions of the dispersion, repulsion and polarization energy. This is in addition to the energy of the Coulomb interaction of point charges located at individual atoms with charges on the ions of the zeolite lattice. The values of the respective charges on atom centres were selected in accordance with the quantum chemical estimates given in the literature. Computation of the potential energy of the molecule was the starting point for determining the potential relief in the large cavity and the thermodynamic characteristics of the respective sorbing species. The best agreement between the calculated and experimental thermodynamic data was obtained in the case of CO2 and the worst for C6H6. The results based on point charge approximation were compared with those obtained using effective quadrupole moments of the molecules.
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