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Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide
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SYSNO ASEP 0541065 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide Author(s) Xu, Shaofeng (UFP-V) ORCID
Jirásek, Vít (UFP-V)
Lukeš, Petr (UFP-V) RID, ORCIDNumber of authors 3 Article number 275204 Source Title Journal of Physics D-Applied Physics. - : Institute of Physics Publishing - ISSN 0022-3727
Roč. 53, č. 27 (2020)Number of pages 9 s. Language eng - English Country GB - United Kingdom Keywords Molecular dynamics ; hydrogen peroxide ; singlet oxygen atoms Subject RIV BL - Plasma and Gas Discharge Physics OECD category Fluids and plasma physics (including surface physics) R&D Projects GA19-25026S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UFP-V - RVO:61389021 UT WOS 000536020000001 EID SCOPUS 85086374117 DOI 10.1088/1361-6463/ab8321 Annotation The formation mechanisms of hydrogen peroxide due to the interaction of oxygen atom from the cold atmospheric plasmas in contact with water are not fully understood. Previous work on molecular dynamics (MD) simulations of interactions of O atoms in bulk water based on reactive force field and density-functional tight-binding method did not observe the formation of In this work we applied density functional theory in MD simulations of 192 trajectories considering system to explore the reaction mechanisms for atomic oxygen radical in water. Our calculations revealed that triplet (ground) state oxygen was not reactive. Oxywater-similar structure was a transient product. Perhydroxyl anion and its counterpart hydronium were formed. In most of simulated cases, hydrogen peroxide was observed as a final product. The formation pathways of hydrogen peroxide exhibited large complexities for the simple hydrogen bonded system. According to the sources and pathways of the hydrogen atom being bonded in hydrogen peroxide molecule, mechanisms can be classified into (1) hydrogen-abstraction, (2) hydrogen-transfer n (n = 3, 4, 5, 6, 7, 8), (3) proton-delivery n = 2, 3, (4) proton-transfer. It was confirmed that for correct prediction of reaction mechanisms is better to use quantum molecular dynamic simulations. Workplace Institute of Plasma Physics Contact Vladimíra Kebza, kebza@ipp.cas.cz, Tel.: 266 052 975 Year of Publishing 2021 Electronic address https://iopscience.iop.org/article/10.1088/1361-6463/ab8321
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