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Quantum yields and photoproducts are important for understanding the photochemical behavior of OMPs and optimizing UV technologies. Here, we evaluated time-dependent excited-state molecular dynamics (TDESMD) as a computational approach for estimating wavelength-dependent quantum yields and photoproducts, using ibuprofen (IBU) as a model OMP. We performed TDESMD simulations at 254 and 222 nm. The estimated quantum yields were 0.077 and 0.20 at 254 and 222 nm, respectively, similar to the experimental values of 0.078 and 0.19. The simulations also captured distinct initial photodegradation pathways. The first irreversible C\u2013C bond cleavage led to decarboxylation at 254 nm and terminal methyl-group cleavage from the isobutyl side chain at 222 nm. These predicted pathways also aligned well with related experimental observations. The agreement between estimated and experimental results demonstrates TDESMD\u2019s potential for simulating UV photolysis of OMPs in water treatment.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02893","type":"journal-article","created":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T16:02:14Z","timestamp":1791561734000},"page":"12147-12153","source":"Crossref","is-referenced-by-count":0,"title":["Simulating UV\nPhotolysis of Ibuprofen by Time-Dependent\nExcited-State Molecular Dynamics"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-2452-1476","authenticated-orcid":true,"given":"Tabassum","family":"Billah","sequence":"first","affiliation":[{"name":"North Dakota State University , , , ,","place":["Fargo, North Dakota, United States, 58102"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dauda","family":"Mohammed","sequence":"additional","affiliation":[{"name":"North Dakota State University , , , ,","place":["Fargo, North Dakota, United States, 58102"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8619-0233","authenticated-orcid":true,"given":"Yulun","family":"Han","sequence":"additional","affiliation":[{"name":"Texas A&M University-San Antonio , , , ,","place":["San Antonio, Texas, United States, 78224"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7847-5549","authenticated-orcid":true,"given":"Dmitri","family":"Kilin","sequence":"additional","affiliation":[{"name":"North Dakota State University , , , ,","place":["Fargo, North Dakota, United States, 58102"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5751-7754","authenticated-orcid":true,"given":"Jiale","family":"Xu","sequence":"additional","affiliation":[{"name":"North Dakota State University , , , ,","place":["Fargo, North Dakota, United States, 58102"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,9]]},"reference":[{"issue":"5","key":"2026102208023327100_cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jece.2023.110425","article-title":"Ultraviolet (UV)-Based\nAdvanced Oxidation Processes for Micropollutant Abatement in Water\nTreatment: Gains and Problems","volume":"11","author":"Sun","year":"2023","journal-title":"Journal of Environmental\nChemical Engineering"},{"key":"2026102208023327100_cit2","doi-asserted-by":"publisher","first-page":"537","DOI":"10.1016\/j.cej.2019.01.041","article-title":"Comparison\nof UV-AOPs (UV\/H2O2, UV\/PDS and UV\/Chlorine) for TOrC Removal from\nMunicipal Wastewater Effluent and Optical Surrogate Model Evaluation","volume":"362","author":"Miklos","year":"2019","journal-title":"Chemical Engineering Journal"},{"issue":"9","key":"2026102208023327100_cit3","first-page":"213","article-title":"Overview of Water\nDisinfection by UV Technology\u2013A\nReview","volume":"2","author":"Paidalwar","year":"2016","journal-title":"International Int. 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Total Environ."},{"key":"2026102208023327100_cit5","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1016\/j.watres.2013.12.034","article-title":"Vacuum-UV Radiation at 185 nm in\nWater Treatment\u2013A Review","volume":"52","author":"Zoschke","year":"2014","journal-title":"Water Res."},{"key":"2026102208023327100_cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.psep.2026.109000","article-title":"Mitigating\nMembrane Fouling and Controlling Disinfection Risk by Dual-Wavelength\n(185 nm+ 254 nm) Ultraviolet Activated PMS as Ultrafiltration Pretreatment:\nCritical Role of 185 nm Photons","volume":"213","author":"Chen","year":"2026","journal-title":"Process Safety\nand Environmental Protection"},{"issue":"8","key":"2026102208023327100_cit7","doi-asserted-by":"publisher","first-page":"6805","DOI":"10.1021\/acs.est.5c17607","article-title":"185-nm UV Direct Photolysis of PFAS\nCompounds: Kinetics and Degradation Mechanisms","volume":"60","author":"Liu","year":"2026","journal-title":"Environ. 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Photobiol., A"},{"issue":"6","key":"2026102208023327100_cit27","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1021\/acs.estlett.3c00313","article-title":"Enhanced Direct\nPhotolysis of Organic Micropollutants\nby Far-UVC Light at 222 nm from KrCl* Excilamps","volume":"10","author":"Xu","year":"2023","journal-title":"Environmental Science & Technology Letters"},{"issue":"9","key":"2026102208023327100_cit28","doi-asserted-by":"publisher","first-page":"2815","DOI":"10.1016\/j.watres.2012.03.036","article-title":"Review of\nPhotochemical Reaction Constants of Organic\nMicropollutants Required for UV Advanced Oxidation Processes in Water","volume":"46","author":"Wols","year":"2012","journal-title":"Water Res."},{"issue":"23","key":"2026102208023327100_cit29","doi-asserted-by":"publisher","first-page":"16204","DOI":"10.1021\/acs.est.1c04608","article-title":"High Sample\nThroughput LED Reactor for Facile Characterization of the Quantum\nYield Spectrum of Photochemically Produced Reactive Intermediates","volume":"55","author":"Wu","year":"2021","journal-title":"Environ. Sci. Technol."},{"issue":"7","key":"2026102208023327100_cit30","doi-asserted-by":"publisher","first-page":"759","DOI":"10.1021\/acs.estlett.4c00384","article-title":"Control of\nMicropollutants in Water\nby far-UVC Photolysis of Peracetic Acid","volume":"11","author":"Yin","year":"2024","journal-title":"Environmental\nScience & Technology Letters"},{"key":"2026102208023327100_cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2023.144317","article-title":"Insight into Wavelength-Dependent\nUVA-LED\/Chlorine Process for Micropollutant Degradation: Performance,\nMechanism, and Effects of Water Matrix","volume":"471","author":"Zeng","year":"2023","journal-title":"Chemical\nEngineering Journal"},{"issue":"4","key":"2026102208023327100_cit32","doi-asserted-by":"publisher","first-page":"698","DOI":"10.1039\/D1EW00774B","article-title":"Photo-Chemical\/Catalytic\nOxidative\/Reductive Decomposition of Per-and Poly-Fluoroalkyl Substances\n(PFAS), Decomposition Mechanisms and Effects of Key Factors: A Review","volume":"8","author":"Banayan Esfahani","year":"2022","journal-title":"Environmental Science: Water Research & Technology"},{"issue":"6","key":"2026102208023327100_cit33","doi-asserted-by":"publisher","first-page":"1252","DOI":"10.1111\/php.12512","article-title":"Rethinking the Concepts of Fluence\n(UV Dose) and Fluence Rate: The Importance of Photon-Based Units\u2013A\nSystemic Review","volume":"91","author":"Bolton","year":"2015","journal-title":"Photochem. Photobiol."},{"issue":"8","key":"2026102208023327100_cit34","doi-asserted-by":"publisher","first-page":"1123","DOI":"10.1039\/C8EM00186C","article-title":"Emerging Investigator\nSeries: Sunlight\nPhotolysis of 2, 4-D Herbicides in Systems Simulating Leaf Surfaces","volume":"20","author":"Su","year":"2018","journal-title":"Environmental Science: Processes & Impacts"},{"issue":"3","key":"2026102208023327100_cit35","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1021\/es60139a010","article-title":"Quantum\nYields for Reaction of Pollutants in Dilute Aqueous Solution","volume":"12","author":"Zepp","year":"1978","journal-title":"Environ. Sci. Technol."},{"key":"2026102208023327100_cit36","doi-asserted-by":"publisher","first-page":"931","DOI":"10.1016\/j.chemosphere.2019.06.041","article-title":"Mass Loads,\nSource Apportionment, and Risk Estimation\nof Organic Micropollutants from Hospital and Municipal Wastewater\nin Recipient Catchments","volume":"234","author":"So\u0308reng\u00e5rd","year":"2019","journal-title":"Chemosphere"},{"key":"2026102208023327100_cit37","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1016\/j.watres.2016.03.069","article-title":"Organic Micropollutants\n(OMPs) in Natural Waters: Oxidation\nby UV\/H2O2 Treatment and Toxicity Assessment","volume":"98","author":"Rozas","year":"2016","journal-title":"Water Res."},{"issue":"12","key":"2026102208023327100_cit38","doi-asserted-by":"publisher","first-page":"3905","DOI":"10.1021\/acsestwater.3c00323","article-title":"Direct Measurement\nof Organic Micropollutants in Water and Wastewater Using Fluorescence\nSpectroscopy","volume":"3","author":"Paradina-Ferna\u0301ndez","year":"2023","journal-title":"American Chemical Society Environmental\nScience & Technology Water"},{"issue":"21","key":"2026102208023327100_cit39","doi-asserted-by":"publisher","first-page":"5204","DOI":"10.3390\/molecules25215204","article-title":"Sample Preparation\nto Determine Pharmaceutical and\nPersonal Care Products in an All-Water Matrix: Solid Phase Extraction","volume":"25","author":"Sadutto","year":"2020","journal-title":"Molecules"},{"issue":"5","key":"2026102208023327100_cit40","doi-asserted-by":"publisher","first-page":"873","DOI":"10.1111\/php.13429","article-title":"Practical\nChemical\nActinometry\u2500A Review","volume":"97","author":"Rabani","year":"2021","journal-title":"Photochem. Photobiol."},{"issue":"2","key":"2026102208023327100_cit41","doi-asserted-by":"publisher","first-page":"146","DOI":"10.1562\/0031-8655(2003)078&lt;0146:QYOTIC&gt;2.0.CO;2","article-title":"Quantum Yield of\nthe Iodide\u2013Iodate Chemical\nActinometer: Dependence on Wavelength and Concentration\u00b6","volume":"78","author":"Rahn","year":"2003","journal-title":"Photochem. Photobiol."},{"issue":"5","key":"2026102208023327100_cit42","doi-asserted-by":"publisher","first-page":"1682","DOI":"10.1021\/es061491b","article-title":"UV Degradation Kinetics\nand Modeling of Pharmaceutical Compounds in Laboratory Grade and Surface\nWater via Direct and Indirect Photolysis at 254 nm","volume":"41","author":"Pereira","year":"2007","journal-title":"Environ. Sci. Technol."},{"issue":"8","key":"2026102208023327100_cit43","doi-asserted-by":"publisher","first-page":"1186","DOI":"10.1002\/jctb.2156","article-title":"Removal of Selected\nPharmaceuticals in Waters by Photochemical Processes","volume":"84","author":"Benitez","year":"2009","journal-title":"Journal of Chemical Technology & Biotechnology: International\nResearch in Process, Environmental & Clean Technology"},{"issue":"1\u20132","key":"2026102208023327100_cit44","doi-asserted-by":"publisher","first-page":"121","DOI":"10.1016\/j.watres.2007.07.026","article-title":"Phototransformation\nof Selected Pharmaceuticals\nduring UV Treatment of Drinking Water","volume":"42","author":"Canonica","year":"2008","journal-title":"Water\nRes."},{"issue":"15","key":"2026102208023327100_cit45","doi-asserted-by":"publisher","first-page":"4531","DOI":"10.1016\/j.watres.2011.05.039","article-title":"Transformation Kinetics of Biochemically\nActive Compounds\nin Low-Pressure UV Photolysis and UV\/H2O2 Advanced Oxidation Processes","volume":"45","author":"Baeza","year":"2011","journal-title":"Water Res."},{"issue":"20","key":"2026102208023327100_cit46","doi-asserted-by":"publisher","first-page":"5476","DOI":"10.1021\/es035413p","article-title":"Degradation of Endocrine\nDisrupting Chemicals Bisphenol\nA, Ethinyl Estradiol, and Estradiol during UV Photolysis and Advanced\nOxidation Processes","volume":"38","author":"Rosenfeldt","year":"2004","journal-title":"Environ. Sci. Technol."},{"issue":"1","key":"2026102208023327100_cit47","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1021\/ct700187z","article-title":"TD-DFT Performance\nfor the Visible Absorption Spectra of Organic Dyes: Conventional versus\nLong-Range Hybrids","volume":"4","author":"Jacquemin","year":"2008","journal-title":"J. Chem. Theory Comput."},{"issue":"8","key":"2026102208023327100_cit48","doi-asserted-by":"publisher","first-page":"1567","DOI":"10.1021\/acs.jpca.9b11262","article-title":"Electronic\nExcited States and UV\u2013Vis Absorption Spectra of the Dihydropyrene\/Cyclophanediene\nPhotochromic Couple: a Theoretical Investigation","volume":"124","author":"Sarkar","year":"2020","journal-title":"J. Phys. Chem. A"},{"issue":"2","key":"2026102208023327100_cit49","doi-asserted-by":"publisher","first-page":"416","DOI":"10.1039\/C1SC00676B","article-title":"A TD-DFT Study of the\nEffects of Structural Variations on the Photochemistry of Polyene\nDyes","volume":"3","author":"Agrawal","year":"2012","journal-title":"Chemical Science"},{"issue":"2","key":"2026102208023327100_cit50","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1021\/acs.accounts.1c00665","article-title":"Predicting\nMolecular Photochemistry Using Machine-Learning-Enhanced\nQuantum Dynamics Simulations","volume":"55","author":"Richings","year":"2022","journal-title":"Acc. Chem. Res."},{"issue":"9","key":"2026102208023327100_cit51","doi-asserted-by":"publisher","first-page":"2190","DOI":"10.1021\/acs.jpcb.3c06854","article-title":"Relationships between the Photodegradation Reaction Rate and Structural\nProperties of Polymer Systems","volume":"128","author":"Erickson","year":"2024","journal-title":"J. Phys. 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