Integrated model of ozone mass transfer and oxidation kinetic: Construction, solving and analysis

Abstract

Ozone-based advanced oxidation process (O₃-AOPs) is rapidly evolving, but the surge of emerging pollutants brings new challenges for ozone oxidation research. Herein, we proposed a state-of-the-art model for simultaneously analyzing both ozone mass transfer and oxidation kinetics during ozone oxidation of emerging organic contaminants. The numerical solution and graphical representations of the integrated model were utilized to analyze the dynamics of ozone and pollutant concentration. An in-depth analysis of the integrated model revealed that the reaction rate constants in this present study were higher than previously reported apparent reaction rate constants, and catalysts were not always necessary. Finally, we developed an installable mobile application (APP) that allowed the simulation of the dynamic process for ozone oxidizing organic pollutants in the laboratory, which offered theoretical support for the selection of experimental conditions. The results of model simulation not only provide scientific explanations for counter-intuitive experimental phenomena, but also optimized experimental conditions to enhance ozone utilization.

Keywords: Differential equation model; Oxidation kinetics; Ozone mass transfer; Parameter analysis; Simulation and fitting.