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Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions

Alexander Föhlisch; Keith Gilmore; Victor Kimberg; Christoph J. Sahle; Raphael M. Jay; Faris Gel’mukhanov; Marcus Dantz; Annette Pietzsch; Daniel E. McNally; Vinicius Vaz da Cruz; Sebastian Eckert; Xingye Lu; Johannes Niskanen; Thorsten Schmitt; Mattis Fondell

dc.contributor.authorAlexander Föhlisch
dc.contributor.authorKeith Gilmore
dc.contributor.authorVictor Kimberg
dc.contributor.authorChristoph J. Sahle
dc.contributor.authorRaphael M. Jay
dc.contributor.authorFaris Gel’mukhanov
dc.contributor.authorMarcus Dantz
dc.contributor.authorAnnette Pietzsch
dc.contributor.authorDaniel E. McNally
dc.contributor.authorVinicius Vaz da Cruz
dc.contributor.authorSebastian Eckert
dc.contributor.authorXingye Lu
dc.contributor.authorJohannes Niskanen
dc.contributor.authorThorsten Schmitt
dc.contributor.authorMattis Fondell
dc.date.accessioned2022-10-27T12:28:14Z
dc.date.available2022-10-27T12:28:14Z
dc.identifier.urihttps://www.utupub.fi/handle/10024/158812
dc.description.abstractThe phase diagram of water harbors controversial views on underlying structural properties of its constituting molecular moieties, its fluctuating hydrogen-bonding network, as well as pair-correlation functions. In this work, long energy-range detection of the X-ray absorption allows us to unambiguously calibrate the spectra for water gas, liquid, and ice by the experimental atomic ionization cross-section. In liquid water, we extract the mean value of 1.74 +/- 2.1% donated and accepted hydrogen bonds per molecule, pointing to a continuous-distribution model. In addition, resonant inelastic X-ray scattering with unprecedented energy resolution also supports continuous distribution of molecular neighborhoods within liquid water, as do X-ray emission spectra once the femtosecond scattering duration and proton dynamics in resonant X-ray-matter interaction are taken into account. Thus, X-ray spectra of liquid water in ambient conditions can be understood without a two-structure model, whereas the occurrence of nanoscale-length correlations within the continuous distribution remains open.
dc.language.isoen
dc.publisherNATL ACAD SCIENCES
dc.titleCompatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions
dc.identifier.urnURN:NBN:fi-fe2021042823958
dc.relation.volume116
dc.contributor.organizationfi=materiaalitutkimuksen laboratorio|en=Materials Research Laboratory|
dc.contributor.organization-code2606706
dc.converis.publication-id39918592
dc.converis.urlhttps://research.utu.fi/converis/portal/Publication/39918592
dc.format.pagerange4063
dc.format.pagerange4058
dc.identifier.jour-issn0027-8424
dc.okm.affiliatedauthorNiskanen, Johannes
dc.okm.discipline114 Physical sciencesen_GB
dc.okm.discipline114 Fysiikkafi_FI
dc.okm.internationalcopublicationinternational co-publication
dc.okm.internationalityInternational publication
dc.okm.typeJournal article
dc.publisher.countryYhdysvallat (USA)fi_FI
dc.publisher.countryUnited Statesen_GB
dc.publisher.country-codeUS
dc.relation.doi10.1073/pnas.1815701116
dc.relation.ispartofjournalProceedings of the National Academy of Sciences of the United States of America
dc.relation.issue10
dc.year.issued2019


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