In this work the simulation of a photooxidative degradation of typical water pollutants is performed. A set of aromatics with different types of substituents were treated by UV/H2O2 process experimentally and then investigated computationally. The hypothesis of degradation kinetics dependence on structure fragments was tested by combined mechanistic and statistical modeling approach. The applied approaches yielded in very robust simulated models that able to describe the overall system behavior, by predicting the effectiveness of UV/H2O2 process and degradation data.

Modeling of photooxidative degradation of aromatics in water matrix: A computational mechanistic and statistical models

256th National Meeting (2018)

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