Evidence map›Paper›PMID 42749940›Full record

ArticleJournal of molecular modeling2026

Insights into reaction mechanisms and kinetic characteristics of electron-beam irradiation-induced decomposition of 2,3,7,8-TCDD: a ReaxFF-based MD simulation study.

Huiwen Hu, Jiaxin Feng, Qiulin Wang, Yaqi Peng, Shengyong Lu, Minghui Tang, Dunyu Liu, Jing Jin

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

8 authors.

Huiwen HuSchool of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China.
Jiaxin FengSchool of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China.
Qiulin WangSchool of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China. Wangql1987@usst.edu.cn.
Yaqi PengState Key Laboratory of Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China.
Shengyong LuState Key Laboratory of Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China.
Minghui TangState Key Laboratory of Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China.
Dunyu LiuSchool of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China.
Jing JinSchool of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

objectiveRecognized by the International Atomic Energy Agency (IAEA) as a pivotal technology for the peaceful use of nuclear energy, electron beam (EB) irradiation holds significant potential for degrading persistent organic pollutants, such as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs). However, the atomistic reaction mechanisms involved in this process remain inadequately understood, impeding the rational optimization and practical application of the technology.

methodsTo address this knowledge gap, molecular dynamics (MD) simulations using reactive force field (ReaxFF-based MD simulation) were employed to investigate the EB-induced decomposition of 2,3,7,8-tetrachlorodibenzo-p-dioxin (2,3,7,8-TCDD) over a wide temperature range of 1000-3000 K.

resultsThe simulations reveal that hydroxyl radicals (·OH) exhibit the highest reactivity among the key reactive species (·OH, O and O

conclusionsOverall, this work provides fundamental insights into the reaction mechanisms and kinetics governing the EB-induced degradation of 2,3,7,8-TCDD, offering a theoretical basis for the advanced application of EB technology in environmental remediation.

Indexed as

2,3,7,8-TCDD degradationElectron beam irradiationKinetic analysisReactive oxygen speciesReaxFF-based MD simulation

Identifiers

PMID42749940

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