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hal.structure.identifierCentre d'Etudes Nucléaires de Bordeaux Gradignan [CENBG]
dc.contributor.authorTRAN, Hoang Ngoc
dc.contributor.authorCHAPPUIS, Flore
hal.structure.identifierCentre d'Etudes Nucléaires de Bordeaux Gradignan [CENBG]
dc.contributor.authorINCERTI, Sébastien
dc.contributor.authorBOCHUD, Francois
dc.contributor.authorDESORGHER, Laurent
dc.date.issued2021-06
dc.identifier.issn1661-6596
dc.description.abstractEnIn this work, we use the next sub-volume method (NSM) to investigate the possibility of using the compartment-based (“on-lattice”) model to simulate water radiolysis. We, first, start with a brief description of the reaction-diffusion master equation (RDME) in a spatially discretized simulation volume (“mesh”), which is divided into sub-volumes (or “voxels”). We then discuss the choice of voxel size and merging technique of a given mesh, along with the evolution of the system using the hierarchical algorithm for the RDME (“hRDME”). Since the compartment-based model cannot describe high concentration species of early radiation-induced spurs, we propose a combination of the particle-based step-by-step (“SBS”) Brownian dynamics model and the compartment-based model (“SBS-RDME model”) for the simulation. We, finally, use the particle-based SBS Brownian dynamics model of Geant4-DNA as a reference to test the model implementation through several benchmarks. We find that the compartment-based model can efficiently simulate the system with a large number of species and for longer timescales, beyond the microsecond, with a reasonable computing time. Our aim in developing this model is to study the production and evolution of reactive oxygen species generated under irradiation with different dose rate conditions, such as in FLASH and conventional radiotherapy.
dc.language.isoen
dc.publisherMDPI
dc.title.enGeant4-DNA Modeling of Water Radiolysis beyond the Microsecond: An On-Lattice Stochastic Approach
dc.typeArticle de revue
dc.identifier.doi10.3390/ijms22116023
dc.subject.halPhysique [physics]/Physique [physics]/Physique Médicale [physics.med-ph]
bordeaux.journalInternational Journal of Molecular Sciences
bordeaux.page6023
bordeaux.volume22
bordeaux.issue11
bordeaux.peerReviewedoui
hal.identifierhal-03247186
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03247186v1
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