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

## TL;DR

This paper introduces a new method using classical density functional theory to study adsorption and chemical reactions in heterogeneous fluid systems.

## Contribution

The paper proposes a formulation for calculating chemical and region equilibria in reactive systems using classical density functional theory.

## Key findings

- The methodology determines saturation conditions and molar partition of components in reactive systems.
- External potentials of heterogeneous fluids influence the overall conversion in reactive systems.

## Abstract

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.