Dynamic modelling of the interfacial concentration profiles of fast chemical reactions in reactive liquid–liquid systems

Abstract

A theoretical framework regarding the interfacial properties of reactive liquid–liquid systems has been applied to specific model examples. Based on the kinetic rate equations, which rely on activities rather than concentrations, and the incompressible density gradient theory, which provides an expression for the Gibbs energy of a nonuniform system, the new thermodynamic treatment of inhomogeneous reactive liquid mixtures is used to study the impact of the various thermodynamic and kinetic parameters of the theoretical framework on the dynamics of chemical reactions taking place in the coexisting liquid bulk phases as well as in the interface between them. More precisely, the equations are used to describe the spatial and temporal evolution of the mole fractions in the interface and the temporal evolution of the mole fractions in the bulk phases for a ternary mixture and a simple chemical reaction. Predictions and calculations were compared to a standard model example. It was found that the studied examples follow the expected reactive and phase behaviour when varying the applied thermodynamic and kinetic parameters.

GRAPHICAL ABSTRACT

KEYWORDS:

• Interfacial chemical reaction
• dynamic modelling
• density gradient theory
• interfacial properties
• chemical equilibrium

Disclosure statement

No potential conflict of interest was reported by the author(s).