engUniversité de LorraineOpen Plasma Science3076-14682025-09-03Volume 110.46298/ops.1575415754journal articleAxel Richard012Pascal Brault012https://orcid.org/0000-0002-8380-480XNicolas Froloff2Olivier Aubry01https://orcid.org/0000-0002-0390-6946Dunpin Hong01https://orcid.org/0000-0001-6654-7074Hervé Rabat01https://orcid.org/0000-0003-1282-5571Groupe de recherches sur l'énergétique des milieux ionisésGroupe de Recherches sur l'Energétique des Milieux IonisésMolecular Simulation for AllThis 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.http://ops.episciences.org/15754/pdfatmospheric plasmaNon-thermal-plasmaPFASReaxFFreactive potentialsimulationMolecular Dynamics simulation reactive potential ReaxFF PFAS non thermal plasma atmospheric plasmaMolecular Dynamics[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph][CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry[PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph][PHYS.PHYS.PHYS-PLASM-PH]Physics [physics]/Physics [physics]/Plasma Physics [physics.plasm-ph][SDE.IE]Environmental Sciences/Environmental Engineering