Reactive molecular dynamics approach to PFAS plasma oxidation in waterRichard, AxelBrault, PascalFroloff, NicolasAubry, OlivierHong, DunpinRabat, HervéPascal BraultISSN: 3076-1468Open Plasma ScienceEpisciences.orghttp://ops.episciences.org/16451info:doi:10.46298/ops.15754ops:15754 - Open Plasma Science, 2025-09-03, Volume 1enatmospheric 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 Engineeringinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articleJournal articlesinfo:eu-repo/semantics/publishedVersionResearchersThis 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.Université de Lorraine2025-09-03