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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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cam.issuedOnline2022-05-18
dc.contributor.authorKoval, Natalia E
dc.contributor.authorKoval, Peter
dc.contributor.authorDa Pieve, Fabiana
dc.contributor.authorKohanoff, Jorge
dc.contributor.authorArtacho, Emilio
dc.contributor.authorEmfietzoglou, Dimitris
dc.contributor.orcidKoval, Natalia E [0000-0002-9040-0512]
dc.contributor.orcidKoval, Peter [0000-0002-5461-2278]
dc.contributor.orcidDa Pieve, Fabiana [0000-0001-6985-9145]
dc.contributor.orcidKohanoff, Jorge [0000-0002-8237-7543]
dc.contributor.orcidArtacho, Emilio [0000-0001-9357-1547]
dc.contributor.orcidEmfietzoglou, Dimitris [0000-0002-9996-797X]
dc.date.accessioned2022-06-29T19:48:12Z
dc.date.available2022-06-29T19:48:12Z
dc.date.issued2022-05
dc.date.updated2022-06-29T19:48:12Z
dc.description.abstractModelling 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.
dc.identifier.doi10.17863/CAM.85972
dc.identifier.eissn2054-5703
dc.identifier.issn2054-5703
dc.identifier.other35619995
dc.identifier.otherPMC9115040
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/338559
dc.languageeng
dc.publisherThe Royal Society
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceessn: 2054-5703
dc.sourcenlmid: 101647528
dc.subjectWater
dc.subjectRadiation damage
dc.subjectLinear Response
dc.subjectTime-dependent Density Functional Theory
dc.subjectInelastic Electron Scattering
dc.subjectTrack-structure Simulations
dc.titleInelastic 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.
dc.typeArticle
dcterms.dateAccepted2022-04-19
prism.issueIdentifier5
prism.publicationNameR Soc Open Sci
prism.volume9
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
rioxxterms.versionVoR
rioxxterms.versionofrecord10.1098/rsos.212011

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