Reactive molecular dynamics approach to PFAS plasma oxidation in water
Chemical Physics
2025-07-25 v2 Computational Physics
Plasma Physics
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.
Cite
@article{arxiv.2505.21031,
title = {Reactive molecular dynamics approach to PFAS plasma oxidation in water},
author = {Axel Richard and Pascal Brault and Nicolas Froloff and Olivier Aubry and Dunpin Hong and Hervé Rabat},
journal= {arXiv preprint arXiv:2505.21031},
year = {2025}
}