Reactive molecular dynamics approach to PFAS plasma oxidation in water
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arXiv
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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866912498876153856 |
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| author | Richard, Axel Brault, Pascal Froloff, Nicolas Aubry, Olivier Hong, Dunpin Rabat, Hervé |
| author_facet | Richard, Axel Brault, Pascal Froloff, Nicolas Aubry, Olivier Hong, Dunpin Rabat, Hervé |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_21031 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Reactive molecular dynamics approach to PFAS plasma oxidation in water Richard, Axel Brault, Pascal Froloff, Nicolas Aubry, Olivier Hong, Dunpin Rabat, Hervé Chemical Physics Computational Physics Plasma Physics 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. |
| title | Reactive molecular dynamics approach to PFAS plasma oxidation in water |
| topic | Chemical Physics Computational Physics Plasma Physics |
| url | https://arxiv.org/abs/2505.21031 |