Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

A molecular thermodynamics approach has been developed in order to describe the adsorption of fluids onto solid surfaces based on the use of discrete-potential fluid models. Using perturbation theories for fluids such as the Statistical Associating Fluid Theory (SAFT) and the Discrete Potential Theory (DPT), in combination with molecular simulation, we have formulated a two-dimensional approach to describe systems of interest for the oil industry, such as adsorption isotherms of carbon dioxide and asphaltenes.