binary-mix-ads

We use the ideal adsorbed solution theory (IAST) to calculate the mixture adsorption selectivity of porous solids at a range of feed temperatures and bulk compositions. IAST calculations use data from single component adsorption which can be derived from experimental isotherm measurements or grand canonical simulations at the conditions of interest. We use the Clausius - Clapeyron equation to extrapolate the available isotherms of the components at an array of specified temperatures. Then we employ IAST on the extrapolated isotherms for the full range of mixture compositions. We show case the method considering the capacity of $CO_2$-$CH_4$ adsorbate mixtures at temperatures between 270 and 320 K. As representative adsorbents we study two activated carbons and two crystals of metal organic frameworks.

Figure: IAST calculations for the adsorption of CO2-CH4 mixtures in activated carbon cloth (acc), for the full range of feed compositions, at P=1000 mbar and T=[274,312] K.