Chemical and Region Equilibria with Heterogeneous Fluids Using Classical Density Functional Theory.

Classical density functional theory has played an important role in adsorption calculations. However, until now, this tool has not been used for adsorption calculations in reactive systems. In this work, a formulation is proposed for minimizing the Helmholtz energy of systems formed by regions of homogeneous and heterogeneous fluids, which can participate in multiple reversible chemical reactions. This methodology allows the determination of not only the saturation conditions (adsorption isotherms) but also of the molar partition of the components between the system's regions. In particular, the results show how external potentials of heterogeneous fluids can influence the overall conversion in reactive systems.