Modelling the degradation mechanism of micropollutants


Degradation can involve metal oxides and/or reactive oxygen species like OH radicals. The figure shows the proposed workflow to study the reaction mechanism of hydroxyl attacks on bisphenol A (BPA), which is a good example of recalcitrant organic compound.
Step 1 involves the study of conformational flexibility and the most probable sites of attacks. This task will be carried out utilizing TorsiFlex and Pilgrim. The second step involves the competition between further attacks (1’) and unimolecular decompositions (2). For the latter, AutoMeKin will be employed. Then, the kinetics simulator code Pilgrim will single out the main pathway leading to a new intermediate (3), which replaces BPA in the workflow to carry on a 2nd iteration.


Code: PDC2021-121540-I00

01 December 2021 - 30 November 2023

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