Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom–atom approximation. Part 1.—Adsorption of methane by zeolite NaX

摘要: The calculation of the thermodynamic parameters for adsorption methane by zeolite NaX was carried out using atom–atom approximation, in which potential energy intermolecular interaction a molecule with lattice can be represented as sum energies constituent atoms all oxygen ions and cations lattice. configuration integrals were calculated numerically, different positions orientations cavity being taken into account. To simplify calculations large divided small cells. interaction, at centre each cell, C H computer. At any point inside given cell corresponding contribution to assumed equal that cell. For very (zero) filling characteristics (Henry's constants, changes differential internal energy, isosteric heats heat capacities adsorbed substance) calculated. By making reasonable choice molecular approximation gives quantities are satisfactory agreement experimental values.