Molecular Thermodynamics of Adsorption using a 2D-SAFT-VR-Mie Approach

We present a Molecular-Thermodynamic theory to describe adsorption isotherms based on the 2D SAFT-VR approach (1,2) applied to the Mie potential. Adsorption is represented in terms of two different subsystems, the bulk and... [ view full abstract ]

We present a Molecular-Thermodynamic theory to describe adsorption isotherms based on the 2D SAFT-VR approach (1,2) applied to the Mie potential. Adsorption is represented in terms of two different subsystems, the bulk and adsorbed phases, each one described in terms of particles interacting via a Mie potential.  Particles adsorbed are modeled through a SW surface-particle pair interaction. The 2D theory gives an analytical expression for the first-order perturbation term of the adsorbed fluid, which is shown to perform well in comparison with computer-simulation results for different Mie fluids. The thermodynamic properties of the bulk fluid are obtained with the SAFT-VR-Mie approach (3).  The combined 2D-3D theory is applied to the description of adsorption isotherms of carbon dioxide on dry coal. 

(1) M. Castro, A. Martínez, C. McCabe, A. Gil-Villegas, Journal of Chemical Physics 126, 074707 (2007).

(2) V. Trejo, M. Becerra, S. Figueroa-Gerstenmaier, A. Gil-Villegas, Molecular Physics 112, 2330 (2014)

(3) T. Lafitte, A. Apostolakou, C. Avendaño, A. Galindo, C. S. Adjiman, E. Müller and G. Jackson, Journal of Chemical Physics 139, 154504 (2013).

AJH and GCV gratefully acknowledge funding from the Qatar Carbonates and Carbon Storage Research Centre (QCCSRC), provided jointly by Qatar Petroleum, Shell, and Qatar Science & Technology Park. GCV and AGV acknowledge funding from the University of Guanajuato, grant 1143/2016.