Modeling adsorption properties on the basis of microscopic, molecular, and structural descriptors for nonpolar...

We propose a method for analytically predicting single-component adsorption isotherms from molecular, microscopic and structural descriptors of the adsorbate-adsorbent system and concepts of statistical thermodynamics. Expressions for Henry's constant and the heat of adsorption at zero coverage are derived. These functions depend on the pore size, pore shape, chemical composition, and density of the adsorbent material. They quantify the strength of the solid-fluid interaction, which governs the low-pressure part of the adsorption isotherm. For intermediate and high pressures, the fluid-fluid interactions must also be taken into account. Both solid-fluid and fluid-fluid interactions are combined within the framework of the Ruthven statistical model (RSM). The RSM thus constructs theoretical adsorption isotherms that are entirely based on microscopic molecular and structural descriptors. The theoretical results that we obtained are compared with experimental data for the adsorption of pure CO2 and CH4 on all-silica zeolites. The developed methodology allows for the estimation of the optimum properties of a nonpolar adsorbent for the adsorption of CO2 in cyclic adsorption processes.