Efficient modeling and simulation of gas separations applying Maxwell-Stefan approach and Ideal Adsorbed Solution Theory

We present an efficient way to incorporate the Maxwell -Stefan approach (Krishna, 1990) for modeling gas separation processes, i.e., adsorbent particles and membranes. Ideal Adsorbed Solution Theory (Myers and Prausnitz, 1965) is applied for the description of competitive equilibria. The proposed calculation method introduces analytical expressions for the partial derivatives of the loadings w.r.t. fluid-phase concentrations, developed by Rubiera Landa et al. (2013), in the calculation of the thermodynamic correction factors, as required by Maxwell -Stefan flux equations. These expressions are solved simultaneously with transient mass balances that describe the gas separation processes in a differential-algebraic equation formulation. Robustness and advantages of the proposed solution approach are demonstrated with several examples adapted from the literature.