Monte Carlo simulation of adsorption using 2-D models of heterogeneous solids



A new methodology proposed here correlates the adsorption of pure components and predicts the adsorption of binary and ternary mixtures in homogeneous and heterogeneous solids. This methodology uses the algorithm of molecular simulation in the grand canonical ensemble as an equation of state for the adsorbed phase. In all case studies presented, the simulations described the adsorption characteristics of systems. The results obtained for the adsorption of the binary mixtures of propane–CO2 and propane–H2S, which are strongly nonideal, were quite satisfactory, showing the potential of this technique for the description of real systems.