Pré-Publication, Document De Travail Année : 2025

Reactive molecular dynamics approach to PFAS plasma oxidation in water

Résumé

This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using ReaxFF reactive interaction potential. Simulations are carried out under a temperature ramp for determining all possible products. Using this methodology, reaction pathways of perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS) are identified.

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Dates et versions

hal-05085555 , version 1 (26-05-2025)
hal-05085555 , version 2 (23-07-2025)
hal-05085555 , version 3 (02-09-2025)
hal-05085555 , version 4 (03-09-2025)

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Axel Richard, Pascal Brault, Nicolas Froloff, Olivier Aubry, Dunpin Hong, et al.. Reactive molecular dynamics approach to PFAS plasma oxidation in water. 2025. ⟨hal-05085555v2⟩
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