<article xmlns:xlink="http://www.w3.org/1999/xlink" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher">episciences.org</journal-id><journal-id journal-id-type="issn" specific-use="electronic">3076-1468</journal-id><journal-title-group><journal-title>Open Plasma Science</journal-title><abbrev-journal-title>OPS</abbrev-journal-title></journal-title-group><issn specific-use="electronic">3076-1468</issn><publisher><publisher-name>Université de Lorraine</publisher-name><publisher-loc>                                            Nancy, France                                        <email>support@episciences.org</email>                    <uri>https://www.episciences.org</uri>                    <uri>https://ops.episciences.org</uri>                </publisher-loc></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.46298/ops.15754</article-id><article-id pub-id-type="hal">hal-05085555</article-id><article-id pub-id-type="publisher-id">http://ops.episciences.org/15754</article-id><title-group><article-title xml:lang="en">Reactive molecular dynamics approach to PFAS plasma oxidation in water</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Richard</surname><given-names>Axel</given-names></name><institution-wrap><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de Recherches sur l'Energétique des Milieux Ionisés</institution_name></institution><institution><institution_name>Molecular Simulation for All</institution_name></institution><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de recherches sur l'énergétique des milieux ionisés</institution_name></institution></institution-wrap></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid">0000-0002-8380-480X</contrib-id><name><surname>Brault</surname><given-names>Pascal</given-names></name><institution-wrap><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de Recherches sur l'Energétique des Milieux Ionisés</institution_name></institution><institution><institution_name>Molecular Simulation for All</institution_name></institution><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de recherches sur l'énergétique des milieux ionisés</institution_name></institution></institution-wrap></contrib><contrib contrib-type="author"><name><surname>Froloff</surname><given-names>Nicolas</given-names></name><institution-wrap><institution><institution_name>Molecular Simulation for All</institution_name></institution></institution-wrap></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid">0000-0002-0390-6946</contrib-id><name><surname>Aubry</surname><given-names>Olivier</given-names></name><institution-wrap><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de Recherches sur l'Energétique des Milieux Ionisés</institution_name></institution><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de recherches sur l'énergétique des milieux ionisés</institution_name></institution></institution-wrap></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid">0000-0001-6654-7074</contrib-id><name><surname>Hong</surname><given-names>Dunpin</given-names></name><institution-wrap><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de Recherches sur l'Energétique des Milieux Ionisés</institution_name></institution><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de recherches sur l'énergétique des milieux ionisés</institution_name></institution></institution-wrap></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid">0000-0003-1282-5571</contrib-id><name><surname>Rabat</surname><given-names>Hervé</given-names></name><institution-wrap><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de Recherches sur l'Energétique des Milieux Ionisés</institution_name></institution><institution><institution_id type="ror">https://ror.org/042ds2135</institution_id><institution_name>Groupe de recherches sur l'énergétique des milieux ionisés</institution_name></institution></institution-wrap></contrib></contrib-group><pub-date pub-type="epub"><day>03</day><month>09</month><year>2025</year></pub-date><volume>1</volume><uri specific-use="for-review">http://ops.episciences.org/15754/pdf</uri><self-uri>http://ops.episciences.org/15754</self-uri><abstract xml:lang="en"><p>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.</p></abstract><kwd-group kwd-group-type="author" xml:lang="en"><kwd>atmospheric plasma</kwd><kwd>Non-thermal-plasma</kwd><kwd>PFAS</kwd><kwd>ReaxFF</kwd><kwd>reactive potential</kwd><kwd>simulation</kwd><kwd>Molecular Dynamics simulation reactive potential ReaxFF PFAS non thermal plasma atmospheric plasma</kwd><kwd>Molecular Dynamics</kwd><kwd>[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]</kwd><kwd>[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry</kwd><kwd>[PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]</kwd><kwd>[PHYS.PHYS.PHYS-PLASM-PH]Physics [physics]/Physics [physics]/Plasma Physics [physics.plasm-ph]</kwd><kwd>[SDE.IE]Environmental Sciences/Environmental Engineering</kwd></kwd-group><permissions><copyright-year>2025</copyright-year><copyright-holder>The Author(s)</copyright-holder><license license-type="open-access" xlink:href="https://creativecommons.org/licenses/by/4.0"/></permissions><counts><page-count count="11"/></counts></article-meta></front><body/></article>