Analysis of Ozonation Processes Using Coupled Modeling of Fluid Dynamics, Mass Transfer, and Chemical Reaction Kinetics

The efficacy of oxidation of recalcitrant organic contaminants in municipal and industrial wastewaters by ozonation is influenced by chemical reaction kinetics and hydrodynamics within a reactor. A 3D computational fluid dynamics (CFD) model incorporating both multiphase flow and reaction kinetics describing ozone decay, hydroxyl radical (^•OH) generation, and organic oxidation was developed to simulate the performance of continuous flow ozonation reactors. Formate was selected as the target organic in this study due to its well-understood oxidation pathway. Simulation results revealed that the dissolved ozone concentration in the reactor is controlled by rates of O₃(g) interphase transfer and ozone self-decay. Simulations of the effect of various operating conditions showed that the reaction stoichiometric constraints between formate and ozone were reached; however, complete utilization of gas phase ozone was hard to achieve due to the low ozone interphase mass transfer rate. Increasing the O₃(g) concentration leads to an increase in the formate removal rate by ∼5% due to an enhancement in the rate of O₃(g) interphase mass transfer. The CFD model adequately describes the mass transfer occurring in the two-phase flow system and confirms that O₃(g) interphase mass transfer is the rate-limiting step in contaminant degradation. The model can be used to optimize the ozone reactor design for improved contaminant degradation and ozonation efficiency.