Predicting adsorption isotherms for methanol and water onto different surfaces using the SAFT-VR-2D approach and molecular simulation

In this work the statistical associating fluid theory for chain molecules with attractive potentials of variable range (SAFT-VR) and its two-dimensional version (SAFT-VR-2D) are applied to model thermodynamic properties of adsorption of water and methanol onto several types of adsorbents: activated carbons, metal organic frameworks (MOF) and carbon molecular sieve membranes. Fluid molecules are hard-spheres particles with square-well (SW) attractive interactions used to model particle-particle and particle-surface interactions. Associating interactions are described with two, three and four SW sites. Satisfactory results are obtained when compared with experimental data within a wide range of temperatures and pressures, including the reproduction of adsorption isotherms type V in the case of water. We include predictions for the relationship between mole fractions for adsorbed and bulk molecules, and how these properties are modified by the presence of association in both phases. (C) 2017 Elsevier B.V. All rights reserved.