{"journal": {"journal_issue": {"journal_volume": {"volume": "Volume 1"}, "publication_date": {"day": "03", "year": "2025", "month": "09", "@media_type": "online"}}, "journal_article": {"titles": {"title": "Reactive molecular dynamics approach to PFAS plasma oxidation in water"}, "program": [{"@name": "AccessIndicators", "license_ref": [{"value": "https://creativecommons.org/licenses/by/4.0", "@applies_to": "am", "@start_date": "2025-09-03"}, {"value": "https://creativecommons.org/licenses/by/4.0", "@applies_to": "vor", "@start_date": "2025-09-03"}, {"value": "https://creativecommons.org/licenses/by/4.0", "@applies_to": "tdm", "@start_date": "2025-09-03"}], "free_to_read": {"value": "", "@start_date": "2025-09-03"}}, {"related_item": [{"intra_work_relation": {"value": "https://hal.science/hal-05085555v4", "@identifier-type": "uri", "@relationship-type": "isSameAs"}}, {"intra_work_relation": {"value": "https://hal.science/hal-05085555v2", "@identifier-type": "uri", "@relationship-type": "hasPreprint"}}, {"intra_work_relation": {"value": "https://hal.science/hal-05085555v1", "@identifier-type": "uri", "@relationship-type": "hasPreprint"}}]}], "abstract": {"value": {"value": "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.", "@xml:lang": "en"}}, "doi_data": {"doi": "10.46298/ops.15754", "resource": "http://ops.episciences.org/15754", "collection": [{"item": {"@crawler": "iParadigms", "resource": "https://hal.science/hal-05085555v4/document"}, "@property": "crawler-based"}, {"item": {"resource": {"value": "https://hal.science/hal-05085555v4/document", "@mime_type": "application/pdf"}}, "@property": "text-mining"}]}, "keywords": {"0": "[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]", "1": "[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry", "2": "[PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]", "3": "[PHYS.PHYS.PHYS-PLASM-PH]Physics [physics]/Physics [physics]/Plasma Physics [physics.plasm-ph]", "4": "[SDE.IE]Environmental Sciences/Environmental Engineering", "en": ["atmospheric plasma", "Non-thermal-plasma", "PFAS", "ReaxFF", "reactive potential", "simulation", "Molecular Dynamics simulation reactive potential ReaxFF PFAS non thermal plasma atmospheric plasma", "Molecular Dynamics"]}, "@language": "en", "contributors": {"person_name": [{"surname": "Richard", "@sequence": "first", "given_name": "Axel", "affiliations": {"institution": [{"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de Recherches sur l'Energétique des Milieux Ionisés"}, {"institution_name": "Molecular Simulation for All"}, {"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de recherches sur l'énergétique des milieux ionisés", "institution_acronym": "GREMI"}]}, "@contributor_role": "author"}, {"ORCID": "https://orcid.org/0000-0002-8380-480X", "surname": "Brault", "@sequence": "additional", "given_name": "Pascal", "affiliations": {"institution": [{"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de Recherches sur l'Energétique des Milieux Ionisés"}, {"institution_name": "Molecular Simulation for All"}, {"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de recherches sur l'énergétique des milieux ionisés", "institution_acronym": "GREMI"}]}, "@contributor_role": "author"}, {"surname": "Froloff", "@sequence": "additional", "given_name": "Nicolas", "affiliations": {"institution": {"institution_name": "Molecular Simulation for All"}}, "@contributor_role": "author"}, {"ORCID": "https://orcid.org/0000-0002-0390-6946", "surname": "Aubry", "@sequence": "additional", "given_name": "Olivier", "affiliations": {"institution": [{"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de Recherches sur l'Energétique des Milieux Ionisés"}, {"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de recherches sur l'énergétique des milieux ionisés", "institution_acronym": "GREMI"}]}, "@contributor_role": "author"}, {"ORCID": "https://orcid.org/0000-0001-6654-7074", "surname": "Hong", "@sequence": "additional", "given_name": "Dunpin", "affiliations": {"institution": [{"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de Recherches sur l'Energétique des Milieux Ionisés"}, {"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de recherches sur l'énergétique des milieux ionisés", "institution_acronym": "GREMI"}]}, "@contributor_role": "author"}, {"ORCID": "https://orcid.org/0000-0003-1282-5571", "surname": "Rabat", "@sequence": "additional", "given_name": "Hervé", "affiliations": {"institution": [{"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de Recherches sur l'Energétique des Milieux Ionisés"}, {"institution_id": {"@type": "ror", "value": "https://ror.org/042ds2135"}, "institution_name": "Groupe de recherches sur l'énergétique des milieux ionisés", "institution_acronym": "GREMI"}]}, "@contributor_role": "author"}]}, "publisher_item": {"item_number": {"value": "15754", "@item_number_type": "article_number"}}, "acceptance_date": {"day": "24", "year": "2025", "month": "07", "@media_type": "online"}, "publication_date": {"day": "03", "year": "2025", "month": "09", "@media_type": "online"}, "@publication_type": "full_text"}, "journal_metadata": {"issn": {"value": "3076-1468", "@media_type": "electronic"}, "doi_data": {"doi": "10.46298/journals/ops", "resource": "http://ops.episciences.org"}, "@language": "en", "full_title": "Open Plasma Science"}}, "database": {"current": {"url": "http://ops.episciences.org/16451", "flag": "submitted", "type": {"title": "article"}, "dates": {"posted_date": "2025-09-03 10:00:02", "publication_date": "2025-09-03 10:22:39", "modification_date": 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