Performance and integrated mathematical simulations of catalytic ozonation of dimethyl phthalate with activated carbon in continuous gas-liquid-solid reactors

How to predict the efficacy of heterogeneous catalytic ozonation reactors in reducing pollutants remains limited by complex multiphase systems. An integrated mathematical model of catalytic ozonation by activated carbon (AC) was developed based on hydrodynamics, mass transfer, adsorption, and reaction kinetics to simulate the performance of gas-liquid continuous flow catalytic ozonation reactors. A novel method was proposed reflecting the catalyst behavior to transform the complex gas-liquid-solid multiphase catalytic system into mass conservation equations for each component in gas and liquid phases. The catalyst activity is assumed to be mainly represented by adsorption and the transformation of ozone to hydroxyl radicals (center dot OH) by active groups on catalyst surface. A mathematical formulation of center dot OH generation was derived based on the Langmuir-Hinshelwood (LH) mechanism. The model simulation results obtained the concentration profiles of each component and achieved a satisfactory predictive power with error less than 20%, which in turn justified the modeling process. Sensitivity analysis showed that parameters including gas-liquid mass transfer coefficient, secondary reaction rate constant for indirect oxidation and catalyst capacity transfer coefficient have greater influence on simulation results. The optimal conditions for ozone utilization and pollutant degradation were obtained using the validated model simulations: catalyst dosage of 5 g/L, gas flow rate of 0.05 L/min, and initial ozone concentration of 50 mg/L. The results suggest that this mathematical model can provide useful information for design and optimization of catalytic ozonation reactors during industrial applications.

Automated summary

An integrated mathematical model for simulating the performance of AC catalytic ozonation reactors was developed, showing a high predictive power. Sensitivity analysis revealed the significant influence of certain parameters on simulation results, with optimal conditions identified as 5 g/L catalyst dosage, 0.05 L/min gas flow rate, and 50 mg/L initial ozone concentration.