Persistent organic pollutants (POPs) are a group of organic compounds that have toxic properties, persist in the environment, accumulate in food chains and present a risk to human health and the environment. Among alternative techniques to incineration, high energy electron beam (e-beam) accelerators have been used for water treatment to degrade a wide range of recalcitrant POP. The interaction between primary e-beam and water generates water radiolysis which produces secondary electrons called hydrated electrons as well as free radicals that  induce oxidative and reductive degradation of organic pollutant. Although the mechanism of water radiolysis is  well known, there is no multi-purpose general simulation framework for predicting the destruction rate of the POP as a function of primary e-beam characteristics.

This keynote lecture aims to review the current state of literature regarding the modeling of POP destruction by e-beam. Our objective is to introduce a pioneering multidisciplinary and multiscale methodology, encompassing the integration of a clustering technique with a radio-kinetic model.  As a Proof of Concept, we will apply our methodology to the case of PFAS.  

Thanks to the clustering method, we first established which PFAS representatives per group can be identified and used to guide the selection of compounds to feed the radio-kinetic model. Then, using the radiokinetic modeling, we study the predictions of the combined model on the influence of the initial [PFAS], the total dose deposited by the electron beam, the oxygen concentration, the dose rate and the pH on the degradation of PFAS. The model predictions are compared to experimental results presented in several publications and also acquired by our team.