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TRAX-CHEMxt: Towards the Homogeneous Chemical Stage of Radiation Damage

Camazzola, Gianmarco ; Boscolo, Daria ; Scifoni, Emanuele ; Dorn, Alexander ; Durante, Marco ; Krämer, Michael ; Abram, Valentino ; Fuss, Martina C. (2023)
TRAX-CHEMxt: Towards the Homogeneous Chemical Stage of Radiation Damage.
In: International Journal of Molecular Sciences, 2023, 24 (11)
doi: 10.26083/tuprints-00024090
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: TRAX-CHEMxt: Towards the Homogeneous Chemical Stage of Radiation Damage
Language: English
Date: 19 June 2023
Place of Publication: Darmstadt
Year of primary publication: 2023
Publisher: MDPI
Journal or Publication Title: International Journal of Molecular Sciences
Volume of the journal: 24
Issue Number: 11
Collation: 23 Seiten
DOI: 10.26083/tuprints-00024090
Corresponding Links:
Origin: Secondary publication DeepGreen

The indirect effect of radiation plays an important role in radio-induced biological damages. Monte Carlo codes have been widely used in recent years to study the chemical evolution of particle tracks. However, due to the large computational efforts required, their applicability is typically limited to simulations in pure water targets and to temporal scales up to the µs. In this work, a new extension of TRAX-CHEM is presented, namely TRAX-CHEMxt, able to predict the chemical yields at longer times, with the capability of exploring the homogeneous biochemical stage. Based on the species coordinates produced around one track, the set of reaction–diffusion equations is solved numerically with a computationally light approach based on concentration distributions. In the overlapping time scale (500 ns–1 µs), a very good agreement to standard TRAX-CHEM is found, with deviations below 6% for different beam qualities and oxygenations. Moreover, an improvement in the computational speed by more than three orders of magnitude is achieved. The results of this work are also compared with those from another Monte Carlo-based algorithm and a fully homogeneous code (Kinetiscope). TRAX-CHEMxt will allow for studying the variation in chemical endpoints at longer timescales with the introduction, as the next step, of biomolecules, for more realistic assessments of biological response under different radiation and environmental conditions.

Uncontrolled Keywords: chemical track structure, radical/molecule yields, homogeneous biochemical stage, reaction–diffusion equations
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-240902
Additional Information:

This article belongs to the Special Issue Electron and Radical Induced Chemistry with Radiobiological Applications

Classification DDC: 500 Science and mathematics > 530 Physics
600 Technology, medicine, applied sciences > 620 Engineering and machine engineering
600 Technology, medicine, applied sciences > 660 Chemical engineering
Divisions: 05 Department of Physics > Institute for Condensed Matter Physics
Date Deposited: 19 Jun 2023 13:12
Last Modified: 02 Oct 2023 08:14
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/24090
PPN: 511992475
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