Advanced oxidation processes (AOPs) are effective technologies to destroy recalcitrant organic contaminants in the aqueous phase and eventually mineralize them into CO<sub>2</sub> and H<sub>2</sub>O at room temperature and pressure. AOPs involve a large amount of radical chain elementary reactions. A sophisticated first principles-based kinetic model is needed to interpret the mechanism, predict the performance, and optimize the operation of AOPs. We have developed a first principles-based kinetic model for UV/free chlorine process to estimate reactivities of reactive chlorine species, predict UV/free chlorine process performance, interpret degradation mechanisms, determine radical contribution, and optimize UV/free chlorine process operational conditions. The model includes a pathway generator to automatically predict all possible byproducts, intermediates, and elementary reactions, a reaction rate constant estimator to predict unknown kinetic data, an ordinary differential equation (ODE) solver to predict time-dependent concentration profiles of target organic compounds, and an energy efficiency estimator to predict the electrical energy required.

Modeling advanced oxidation processes (AOPs) with an emphasis on UV/free chlorine process

ACS Fall 2021

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