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- doi: 10.1016/j.ejmp.2023.102549
- issn: 1120-1797
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info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ejmp.2023.102549
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info:eu-repo/semantics/altIdentifier/pmid/36921424
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info:eu-repo/semantics/altIdentifier/eissn/1724-191X
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info:eu-repo/semantics/altIdentifier/urn/urn:nbn:ch:serval-BIB_20E04D5FEE899
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F. Chappuis et al., « Modeling of scavenging systems in water radiolysis with Geant4-DNA. », Serveur académique Lausannois, ID : 10.1016/j.ejmp.2023.102549
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This paper presents the capabilities of the Geant4-DNA Monte Carlo toolkit to simulate water radiolysis with scavengers using the step-by-step (SBS) or the independent reaction times (IRT) methods. It features two examples of application areas: (1) computing the escape yield of H 2 O 2 following a 60 Co γ-irradiation and (2) computing the oxygen depletion in water irradiated with 1 MeV electrons. To ease the implementation of the chemical stage in Geant4-DNA, we developed a user interface that helps define the chemical reactions and set the concentration of scavengers. The first application area example required two computational steps to perform water radiolysis using NO 2 - and NO 3 - as scavengers and a 60 Co irradiation. The oxygen depletion computation technique for the second application area example consisted of simulating track segments of 1 MeV electrons and determining the radio-induced loss and gain of oxygen molecules. The production of H 2 O 2 under variable scavenging levels is consistent with the literature; the mean relative difference between the SBS and IRT methods is 7.2 % ± 0.5 %. For the oxygen depletion 1 µs post-irradiation, the mean relative difference between both methods is equal to 9.8 % ± 0.3 %. The results in the microsecond scale depend on the initial partial pressure of oxygen in water. In addition, the computed oxygen depletions agree well with the literature. The Geant4-DNA toolkit makes it possible to simulate water radiolysis in the presence of scavengers. This feature offers perspectives in radiobiology, with the possibility of simulating cell-relevant scavenging mechanisms.