Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct sites, segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted concept SIAST and applied it an explicit isotherm model which takes into account different sizes adsorbates: so called Segregated Explicit Isotherm (SEI). The purpose SEI that can consider both size-effects co-adsorbed molecules surface heterogeneities. In sharp contrast SIAST, no iterative scheme required in case SEI, leads much faster simulations. A comparative study been performed analyse calculated using these three methods. predicted by are excellent agreement with Grand-Canonical Monte Carlo (GCMC) simulation data. estimated show considerable deviations from GCMC data at high pressures. Breakthrough curve used compare effects models dynamic conditions. (SEI) fastest run time, followed SIAST.