Implementation of new physics models for low energy electrons in liquid water in Geant4-DNA

Bordage, M.C.; Bordes, Julien; Edel, S; Terrissol, M.; Franceries, X.; Bardiès, Manuel; Lampe, Nathanael; Incerti, S.

doi:10.1016/j.ejmp.2016.10.006

Cited by 64 publications

(70 citation statements)

References 17 publications

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“…Finally, photon interactions include photoelectric effect, Compton scattering, Rayleigh scattering, and pair production, and they are based on the Evaluated Photon Data Library set of models of Geant4 . The further detailed description of these models is already available in the literature . In Table we provide a summary of each Geant4‐DNA physics model for electron TS simulations with emphasis on their differences.…”

Section: Geant4‐dna Physics Constructorsmentioning

confidence: 99%

“…Angular deflections in both ionization and excitation collisions are considered based on the kinematics of binary collisions. Elastic scattering cross sections are based on partial wave calculations using the independent atom approximation and very small energy loss is taken into account during each single elastic scattering …”

Section: Geant4‐dna Physics Constructorsmentioning

confidence: 99%

“…46 The further detailed description of these models is already available in the literature. 5,6,44,45,[47][48][49][50] In Table I we provide a summary of each Geant4-DNA physics model for electron TS simulations with emphasis on their differences.…”

Section: Geant4-dna Physics Constructorsmentioning

confidence: 99%

“…Ionization (inelastic) Emfietzoglou dielectric model (11 eV-1 MeV) 5 Emfietzoglou-Kyriakou dielectric model (10 eV-10 keV) 47 Relativistic binary encounter Bethe model from CPA100 code (11 eV-256 keV) 48…”

Section: G4emdnaphysics_option2mentioning

confidence: 99%

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Geant4‐DNA example applications for track structure simulations in liquid water: A report from the Geant4‐DNA Project

et al. 2018

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This Special Report presents a description of Geant4-DNA user applications dedicated to the simulation of track structures (TS) in liquid water and associated physical quantities (e.g., range, stopping power, mean free path…). These example applications are included in the Geant4 Monte Carlo toolkit and are available in open access. Each application is described and comparisons to recent international recommendations are shown (e.g., ICRU, MIRD), when available. The influence of physics models available in Geant4-DNA for the simulation of electron interactions in liquid water is discussed. Thanks to these applications, the authors show that the most recent sets of physics models available in Geant4-DNA (the so-called "option4" and "option 6" sets) enable more accurate simulation of stopping powers, dose point kernels, and W-values in liquid water, than the default set of models ("option 2") initially provided in Geant4-DNA. They also serve as reference applications for Geant4-DNA users interested in TS simulations.

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Section: Geant4‐dna Physics Constructorsmentioning

confidence: 99%

Section: Geant4‐dna Physics Constructorsmentioning

confidence: 99%

Section: Geant4-dna Physics Constructorsmentioning

confidence: 99%

Section: G4emdnaphysics_option2mentioning

confidence: 99%

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Geant4‐DNA example applications for track structure simulations in liquid water: A report from the Geant4‐DNA Project

et al. 2018

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“…These processes and models have been already extensively described in the literature (see Ref. [14,15,[28][29][30] and cited references therein).…”

Section: A Physical Processesmentioning

confidence: 99%

Validation and investigation of reactive species yields of Geant4‐DNA chemistry models

et al. 2018

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Purpose Indirect biological damage due to reactive species produced in water radiolysis reactions is responsible for the majority of biological effect for low linear energy transfer (LET) radiation. Modeling water radiolysis and the subsequent interactions of reactive species, as well as track structures, is essential to model radiobiology on the microscale. Recently, chemistry models have been developed for Geant4‐DNA to be used in combination with the comprehensive existing physics models. In the current work, the first detailed, independent, in silico validation of all species yields with published experimental observations and comparison with other radiobiological simulations is presented. Additionally, the effect of LET of protons and heavier ions on reactive species yield in the model was examined, as well as the completeness of the chemical reactions following the radiolysis within the time after physical interactions simulated in the model. Methods Yields over time of reactive species were simulated for water radiolysis by incident electrons, protons, alpha particles, and ions with various LETs using Geant4 and RITRACKS simulation tools. Water dissociation and recombination was simulated using Geant4 to determine the completeness of chemical reactions at the end of the simulation. Yield validation was performed by comparing yields simulated using Geant4 with experimental observations and other simulations. Validation was performed for all species for low LET radiation and the solvated electron and hydroxyl radical for high LET ions. Results It was found that the Geant4‐DNA chemistry yields were generally in good agreement with experimental observations and other simulations. However, the Geant4‐DNA yields for the hydroxyl radical and hydrogen peroxide at the end of the chemistry stage were found to be respectively considerably higher and lower than the experimentally observed yields. Increasing the LET of incident hadrons increased the yield of secondary species and decreased the yield of primary species. The effect of LET on the yield of the hydroxyl radical at 100 ns simulated with Geant4 was in good agreement with experimental measurements. Additionally, by the end of the simulation only 40% of dissociated water molecules had been recombined and the rate of recombination was slowing. Conclusions The yields simulated using Geant4 are within reasonable agreement with experimental observations. Higher LET radiation corresponds with increased yields of secondary species and decreased yields of primary species. These trends combined with the LET having similar effects on the 100 ns hydroxyl radical yield for Geant4 and experimental measurements indicate that Geant4 accurately models the effect of LET on radiolysis yields. The limited recombination within the modeled chemistry stage and the slowing rate of recombination at the end of the stage indicate potential long‐range indirect biological damage.

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Processes Induced by Electrons at Sub‐Ionization Energies Studied by the Correlated Ions‐(Ions/Neutrals) Mass Spectrometry

Charlieux

Abdoul‐Carime

2023

ChemPhysChem

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Sub-ionization energy electrons play a substantial role in the early time of (radiation/photo-) chemistry by generating reactive ions and neutral radicals. As the ions can be easily identified by mass spectrometry methods, information on the neutral species produced in correlation relies mainly on theoretical calculations. Here we show that coupling a double counter-propagative electron beams with a dual (+ /À ) time-of-flight mass spectrometer is probably the most versatile instrument for studying processes induced by low energy electrons, by providing correlated information between (ion and ion) and (ion and neutral) species. We demonstrate the feasibility of this technique for the prototypical case of carbon tetrachloride, but this method is generally applicable as shown for nitromethane.

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Implementation of new physics models for low energy electrons in liquid water in Geant4-DNA

Cited by 64 publications

References 17 publications

Geant4‐DNA example applications for track structure simulations in liquid water: A report from the Geant4‐DNA Project

Geant4‐DNA example applications for track structure simulations in liquid water: A report from the Geant4‐DNA Project

Validation and investigation of reactive species yields of Geant4‐DNA chemistry models

Processes Induced by Electrons at Sub‐Ionization Energies Studied by the Correlated Ions‐(Ions/Neutrals) Mass Spectrometry

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