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.
R Soc Open Sci
The Royal Society
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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.. R Soc Open Sci, 9 (5) https://doi.org/10.1098/rsos.212011
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.
Physics and biophysics, Research articles, radiation damage, inelastic electron scattering, water, linear response, time-dependent density functional theory, track-structure simulations
Secretaría de Estado de Investigación, Desarrollo e Innovación (FIS2015-64886-C5-1-P)
Ministerio de Educación y Formación Profesional (BEAGAL18/00130)
MCIN/AEI/ 10.13039/501100011033 (CEX2020-001038-M)
H2020 European Research Council (776410)
Ministerio de Ciencia e Innovación (PID2019-107338RB- C61/AEI/10.13039/501100011033)
External DOI: https://doi.org/10.1098/rsos.212011
This record's URL: https://www.repository.cam.ac.uk/handle/1810/337263