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arXiv · 2505.21031

Reactive molecular dynamics approach to PFAS plasma oxidation in water

Axel Richard·Pascal Brault·Nicolas Froloff·Olivier Aubry·Dunpin Hong·Hervé Rabat
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Abstract

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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Axel Richard, Pascal Brault, Nicolas Froloff, Olivier Aubry, Dunpin Hong, Hervé Rabat. 2025-05-27. Reactive molecular dynamics approach to PFAS plasma oxidation in water. https://arxiv.org/abs/2505.21031

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