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    Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage

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    Authors
    Koval, N.E.
    Koval, P.
    Da Pieve, F.
    Kohanoff, J.
    Artacho, E.
    Emfietzoglou, D.
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    Discipline
    Physical sciences
    Subject
    inelastic electron scattering
    radiation damage
    linear response
    water
    track-structure simulations
    time-dependent density functional theory
    Audience
    Scientific
    Date
    2022
    Metadata
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    Description
    Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function (ELF), from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently have first ab initio results for the ELF and cross sections in water become available. For benchmarking purpose, in this work, we present ab initio linear-response time-dependent density functional theory calculations of the ELF of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping power and compared our results with recent calculations and experimental data showing a good agreement. In addition, we provide an in-depth analysis of the contributions of different molecular orbitals, species and orbital angular momenta to the total ELF. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for MC-TS simulations.
    Citation
    Koval, N.E.; Koval, P.; Da Pieve, F.; Kohanoff, J.; Artacho, E.; Emfietzoglou, D. (2022). Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage. , Royal Society Open Science, Vol. 9, Issue 5, A212011, DOI: 10.1098/rsos.212011.
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/10014
    doi: http://dx.doi.org/10.1098/rsos.212011
    scopus:
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
    Links
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