{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T01:54:22Z","timestamp":1789091662345,"version":"build-2803163510"},"reference-count":41,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2025,10,7]],"date-time":"2025-10-07T00:00:00Z","timestamp":1759795200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62405296"],"award-info":[{"award-number":["62405296"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62175222"],"award-info":[{"award-number":["62175222"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["RCFCZ7-2024-7"],"award-info":[{"award-number":["RCFCZ7-2024-7"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["2025ZNSFSC1457"],"award-info":[{"award-number":["2025ZNSFSC1457"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Laser Fusion Research Center Funds for Young Talents","award":["62405296"],"award-info":[{"award-number":["62405296"]}]},{"name":"Laser Fusion Research Center Funds for Young Talents","award":["62175222"],"award-info":[{"award-number":["62175222"]}]},{"name":"Laser Fusion Research Center Funds for Young Talents","award":["RCFCZ7-2024-7"],"award-info":[{"award-number":["RCFCZ7-2024-7"]}]},{"name":"Laser Fusion Research Center Funds for Young Talents","award":["2025ZNSFSC1457"],"award-info":[{"award-number":["2025ZNSFSC1457"]}]},{"name":"Sichuan Science and Technology Program","award":["62405296"],"award-info":[{"award-number":["62405296"]}]},{"name":"Sichuan Science and Technology Program","award":["62175222"],"award-info":[{"award-number":["62175222"]}]},{"name":"Sichuan Science and Technology Program","award":["RCFCZ7-2024-7"],"award-info":[{"award-number":["RCFCZ7-2024-7"]}]},{"name":"Sichuan Science and Technology Program","award":["2025ZNSFSC1457"],"award-info":[{"award-number":["2025ZNSFSC1457"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Organic contaminants on optical components critically impair intense laser systems. Oxygen plasma cleaning is a promising non-contact method, yet the mechanism by which the initial kinetic energy of reactive oxygen species assists chemically driven removal remains unclear. This study employs ReaxFF molecular dynamics to elucidate how reactive oxygen species chemically decompose dibutyl phthalate and how kinetic energy assists chemical reactions by enhancing transport, penetration, and energy transfer. While the core removal mechanism is chemical, kinetic energy promotes plasma-contaminant encounters and facilitates access to otherwise sluggish pathways. The results show that kinetic energy is a key promoter that enhances chemical decomposition, with the contaminant decomposition rate enhanced by up to 1310% and residues reduced by 81.13% compared to pure chemical reactions. This study identifies and quantifies two dominant reaction pathways (butyl chain cleavage &amp; benzene ring cleavage). The analysis of diffusion and energy transfer reveals that higher kinetic energy improves reactive oxygen species transport, enables deeper penetration, and selectively activates specific reaction pathways by overcoming energy barriers. Synergy with flux, dose, and temperature is also demonstrated. This work provides atomic-level insights into kinetic promotion mechanisms, supporting optimized plasma cleaning processes and contributing to the performance stability and operational longevity of intense laser systems.<\/jats:p>","DOI":"10.3390\/molecules30194010","type":"journal-article","created":{"date-parts":[[2025,10,7]],"date-time":"2025-10-07T15:48:30Z","timestamp":1759852110000},"page":"4010","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Kinetically Assisted Chemical Removal of Organic Contaminants by Reactive Oxygen Species: Insights from ReaxFF Molecular Dynamics Simulations"],"prefix":"10.3390","volume":"30","author":[{"given":"Zixu","family":"Wang","sequence":"first","affiliation":[{"name":"Institute of Systems Engineering, China Academy of Engineering Physics, Mianyang 621999, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5427-876X","authenticated-orcid":false,"given":"Yuhai","family":"Li","sequence":"additional","affiliation":[{"name":"Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China"},{"name":"Chongqing Research Institute, Harbin Institute of Technology, Chongqing 401135, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fei","family":"Wang","sequence":"additional","affiliation":[{"name":"Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900, China"},{"name":"School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laixi","family":"Sun","sequence":"additional","affiliation":[{"name":"Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8626-4431","authenticated-orcid":false,"given":"Qingshun","family":"Bai","sequence":"additional","affiliation":[{"name":"School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingzhi","family":"Zhu","sequence":"additional","affiliation":[{"name":"Institute of Systems Engineering, China Academy of Engineering Physics, Mianyang 621999, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baoxu","family":"Wang","sequence":"additional","affiliation":[{"name":"Institute of Systems Engineering, China Academy of Engineering Physics, Mianyang 621999, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,10,7]]},"reference":[{"key":"ref_1","first-page":"20200006","article-title":"Prospects for High Gain Inertial Fusion Energy: An Introduction to the First Special Edition","volume":"378","author":"Norreys","year":"2020","journal-title":"Philos. Trans. R. Soc. Math. Phys. Eng. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"033178","DOI":"10.1103\/PhysRevResearch.4.033178","article-title":"Benchmarking Solid-to-Plasma Transition Modeling for Inertial Confinement Fusion Laser-Imprint with a Pump-Probe Experiment","volume":"4","author":"Pineau","year":"2022","journal-title":"Phys. Rev. Res."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"543","DOI":"10.1016\/j.cirp.2021.05.007","article-title":"Ultrafast Laser Manufacturing: From Physics to Industrial Applications","volume":"70","author":"Orazi","year":"2021","journal-title":"CIRP Ann."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"e10","DOI":"10.1017\/hpl.2022.3","article-title":"An Efficient High-Power Femtosecond Laser Based on Periodic-Layered-Kerr Media Nonlinear Compression and a Yb:YAG Regenerative Amplifier","volume":"10","author":"Guo","year":"2022","journal-title":"High Power Laser Sci. Eng."},{"key":"ref_5","doi-asserted-by":"crossref","unstructured":"Vaz, G., Alves, J., Hariton, V., Jo\u00e3o, C.P., Marques, J., Cristino, D., Gomes, H., Priebe, C., Pokorny, P., and Santos, M.P. (2024). Multidisciplinary Laser Facility Driven by New-Generation High-Repetition Laser. Photonics, 11.","DOI":"10.20944\/preprints202411.0228.v1"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1364\/AO.414878","article-title":"Mitigation of Laser-Induced Contamination in Vacuum in High-Repetition-Rate High-Peak-Power Laser Systems","volume":"60","author":"Hubka","year":"2021","journal-title":"Appl. Opt."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"7091","DOI":"10.1364\/AO.499037","article-title":"Laser-Induced Molecular Contamination de-Risking Activity for the Laser Interferometer Space Antenna","volume":"62","author":"Bartels","year":"2023","journal-title":"Appl. Opt."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"105889","DOI":"10.1016\/j.optlastec.2019.105889","article-title":"Laser Induced Deposits in Contaminated Vacuum Environment: Optical Properties and Lateral Growth","volume":"122","author":"Wagner","year":"2020","journal-title":"Opt. Laser Technol."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1364\/AO.400508","article-title":"Carbon Removal from a Mirror-like Gold Surface by UV Light, RF Plasma, and IR Laser Exposure: A Comparative Study","volume":"60","author":"Yadav","year":"2020","journal-title":"Appl. Opt."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2649","DOI":"10.1364\/AO.448594","article-title":"Spectral Diagnosis of in Situ Plasma Cleaning in Large-Aperture Optical Components: Reactive Species Characterization and Prediction of Cleaning","volume":"61","author":"Liu","year":"2022","journal-title":"Appl. Opt."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"101130","DOI":"10.1016\/j.hedp.2024.101130","article-title":"Delivering Laser Performance Conditions to Enable Fusion Ignition, and beyond at the National Ignition Facility","volume":"52","author":"Suratwala","year":"2024","journal-title":"High Energy Density Phys."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1038\/s41699-020-00197-7","article-title":"Reactive Plasma Cleaning and Restoration of Transition Metal Dichalcogenide Monolayers","volume":"5","author":"Marinov","year":"2021","journal-title":"npj 2D Mater. Appl."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"37221","DOI":"10.1109\/ACCESS.2025.3532662","article-title":"Plasma Cleaning Technology: Mechanisms, Influencing Factors, and Applications","volume":"13","author":"Sun","year":"2025","journal-title":"IEEE Access"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"110638","DOI":"10.1016\/j.optlastec.2024.110638","article-title":"Effect of Laser Surface Cleaning on Yellow Brass: Application for Cartridge Case Maintenance","volume":"174","author":"Baek","year":"2024","journal-title":"Opt. Laser Technol."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"036002","DOI":"10.1088\/1741-4326\/adaed2","article-title":"Experimental Study on the Damage Characteristics of Sol-Gel Antireflection Coatings on Large-Aperture Optical Components by in-Situ Plasma Cleaning","volume":"65","author":"Shen","year":"2025","journal-title":"Nucl. Fusion"},{"key":"ref_16","doi-asserted-by":"crossref","unstructured":"Li, Y., Jiang, Y., Sun, L., Yuan, Q., Zhang, P., Bai, Q., and Yuan, X. (2025). Molecular Dynamics Simulation of Nano-Defects on Fused Silica Surface Induced by Low-Temperature Plasma Cleaning. Molecules, 30.","DOI":"10.3390\/molecules30163418"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"076023","DOI":"10.1088\/1741-4326\/ac555c","article-title":"In Situ Plasma Cleaning of Large-Aperture Optical Components in ICF","volume":"62","author":"Li","year":"2022","journal-title":"Nucl. Fusion"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/j.culher.2025.06.021","article-title":"Setting up a Methodology for Restoring Degraded Daguerreotypes Using UV Lasers and Atmospheric Non-Thermal Plasma Cleaning Techniques","volume":"74","author":"Dimitroulaki","year":"2025","journal-title":"J. Cult. Herit."},{"key":"ref_19","doi-asserted-by":"crossref","unstructured":"Sammut, S. (2025). A Comprehensive Review of Plasma Cleaning Processes Used in Semiconductor Packaging. Appl. Sci., 15.","DOI":"10.3390\/app15137361"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"4779","DOI":"10.1021\/acs.langmuir.3c03639","article-title":"Characterization of Surface Modifications in Oxygen Plasma-Treated Teflon AF1600","volume":"40","author":"Xiang","year":"2024","journal-title":"Langmuir"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"103164","DOI":"10.1016\/j.surfin.2023.103164","article-title":"Oxygen Plasma Induced Solvent Resistance of Polystyrene Particles Enables the Fabrication of Ultra-Thin Free-Standing Crosslinked Polymer Films","volume":"41","author":"Li","year":"2023","journal-title":"Surf. Interfaces"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"064012","DOI":"10.1088\/2058-6272\/ac69b6","article-title":"The Mechanism Study of Low-Pressure Air Plasma Cleaning on Large-Aperture Optical Surface Unraveled by Experiment and Reactive Molecular Dynamics Simulation","volume":"24","author":"Li","year":"2022","journal-title":"Plasma Sci. Technol."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"112140","DOI":"10.1016\/j.fusengdes.2020.112140","article-title":"RF Discharge Mirror Cleaning for ITER Optical Diagnostics Using 60 MHz Very High Frequency","volume":"163","author":"Marot","year":"2021","journal-title":"Fusion Eng. Des."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"112414","DOI":"10.1016\/j.vacuum.2023.112414","article-title":"Two-Regime Property Dependence on Plasma Power of Plasma-Enhanced Atomic Layer-Deposited In2O3 Thin Films and Underlying Mechanism","volume":"216","author":"Zhang","year":"2023","journal-title":"Vacuum"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"148684","DOI":"10.1016\/j.apsusc.2020.148684","article-title":"In Situ XPS Analysis of the Electronic Structure of Silicon and Titanium Thin Films Exposed to Low-Pressure Inductively-Coupled RF Plasma","volume":"542","author":"Fraxedas","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"108855","DOI":"10.1016\/j.compositesa.2025.108855","article-title":"High-Power Air Plasma Diagnostics by Optical Emission Spectroscopy for Subsecond Continuous Carbon Fibre Surface Modification","volume":"193","author":"Pitto","year":"2025","journal-title":"Compos. Part Appl. Sci. Manuf."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"6295","DOI":"10.1039\/D3CS00887H","article-title":"Stabilizing the Oxidation State of Catalysts for Effective Electrochemical Carbon Dioxide Conversion","volume":"53","author":"Wang","year":"2024","journal-title":"Chem. Soc. Rev."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"136676","DOI":"10.1016\/j.matlet.2024.136676","article-title":"Improving Quality of AlN Films on GaAs Substrate via In-Situ Plasma Pre-Treatment in Plasma Enhanced Atomic Layer Deposition","volume":"367","author":"Qiu","year":"2024","journal-title":"Mater. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"016506","DOI":"10.1088\/2053-1591\/acac61","article-title":"Study on Plasma Cleaning of Surface Contaminants on Pure Copper","volume":"10","author":"Yi","year":"2023","journal-title":"Mater. Res. Express"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"105620","DOI":"10.1016\/j.jaap.2022.105620","article-title":"Molecular Insight into Pyrolysis Processes via Reactive Force Field Molecular Dynamics: A State-of-the-Art Review","volume":"166","author":"Li","year":"2022","journal-title":"J. Anal. Appl. Pyrolysis"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"8677","DOI":"10.1021\/acs.jpcc.4c08709","article-title":"An Accurate and Transferable ReaxFF Parameter Set toward the Simulation of a Plasma Etching Process in Semiconductor Manufacturing","volume":"129","author":"Zhong","year":"2025","journal-title":"J. Phys. Chem. C"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"10007","DOI":"10.1021\/acs.jpcc.0c01645","article-title":"Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems","volume":"124","author":"Wang","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"112685","DOI":"10.1016\/j.commatsci.2023.112685","article-title":"ReaxFF Molecular Dynamics Simulation of Single-Crystalline Silicon Plasma Polishing and Subsurface Damage Removal","volume":"233","author":"Sun","year":"2024","journal-title":"Comput. Mater. Sci."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"033508","DOI":"10.1063\/5.0068505","article-title":"A ReaxFF Molecular Dynamics Study of Insulation Paper Modification by Plasma ROS","volume":"29","author":"Yin","year":"2022","journal-title":"Phys. Plasmas"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"159814","DOI":"10.1016\/j.apsusc.2024.159814","article-title":"Analysis of Atomic Oxygen Erosion Resistance Mechanism of Polyimide Composite Materials Enhanced by Polyhydroxysilylazane","volume":"657","author":"Zhou","year":"2024","journal-title":"Appl. Surf. Sci."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"16009","DOI":"10.1021\/acsomega.1c01824","article-title":"Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field","volume":"6","author":"Kim","year":"2021","journal-title":"ACS Omega"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"4958","DOI":"10.1021\/acs.jpcc.4c00530","article-title":"Development of Reactive Force Field for DNTF and Molecular Dynamics Simulation of Reaction Mechanism under Shock Loading","volume":"128","author":"Zhang","year":"2024","journal-title":"J. Phys. Chem. C"},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"G\u0151d\u00e9ny, M., and Schr\u00f6der, C. (2025). Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications. Liquids, 5.","DOI":"10.3390\/liquids5010008"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF: A Reactive Force Field for Hydrocarbons","volume":"105","author":"Dasgupta","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"13527","DOI":"10.1021\/acs.est.0c01176","article-title":"Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter","volume":"54","author":"Devarajan","year":"2020","journal-title":"Environ. Sci. Technol."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Taylor, L.N., Cross, D.A., Miller, C.F., Eshun, A.V., Diop, S.B., Sasan, K., Norton, M.A., O\u2019Brien, M., Gorman, S.A., and Newhouse, A.J. (2024, January 7\u201311). Impact of Ambient Conditions on Laser Induced Damage Precursors Generation. Proceedings of the Laser-Induced Damage in Optical Materials 2024, SPIE, San Ramon, CA, USA.","DOI":"10.1117\/12.3033137"}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/19\/4010\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T18:50:07Z","timestamp":1760035807000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/19\/4010"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,7]]},"references-count":41,"journal-issue":{"issue":"19","published-online":{"date-parts":[[2025,10]]}},"alternative-id":["molecules30194010"],"URL":"https:\/\/doi.org\/10.3390\/molecules30194010","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,7]]}}}