Intramolecular structure and energetics in supercooled water down to 255 K

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http://hdl.handle.net/10138/224394

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Lehmkuehler , F , Forov , Y , Buening , T , Sahle , C J , Steinke , I , Julius , K , Buslaps , T , Tolan , M , Hakala , M & Sternemann , C 2016 , ' Intramolecular structure and energetics in supercooled water down to 255 K ' , Physical Chemistry Chemical Physics , vol. 18 , no. 9 , pp. 6925-6930 . https://doi.org/10.1039/c5cp07721d

Titel: Intramolecular structure and energetics in supercooled water down to 255 K
Författare: Lehmkuehler, Felix; Forov, Yury; Buening, Thomas; Sahle, Christoph J.; Steinke, Ingo; Julius, Karin; Buslaps, Thomas; Tolan, Metin; Hakala, Mikko; Sternemann, Christian
Upphovmannens organisation: Department of Physics
Datum: 2016-03-07
Språk: eng
Sidantal: 6
Tillhör serie: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c5cp07721d
Permanenta länken (URI): http://hdl.handle.net/10138/224394
Abstrakt: We studied the structure and energetics of supercooled water by means of X-ray Raman and Compton scattering. Under supercooled conditions down to 255 K, the oxygen K-edge measured by X-ray Raman scattering suggests an increase of tetrahedral order similar to the conventional temperature effect observed in non-supercooled water. Compton profile differences indicate contributions beyond the theoretically predicted temperature effect and provide a deeper insight into local structural changes. These contributions suggest a decrease of the electron mean kinetic energy by 3.3 +/- 0.7 kJ (mol K)(-1) that cannot be modeled within established water models. Our surprising results emphasize the need for water models that capture in detail the intramolecular structural changes and quantum effects to explain this complex liquid.
Subject: HYDROGEN-BOND NETWORK
LIQUID WATER
RAMAN-SCATTERING
TETRAHYDROFURAN CLATHRATE
TEMPERATURE-DEPENDENCE
HEAT-CAPACITY
EDGE SPECTRUM
ICE
AMBIENT
116 Chemical sciences
114 Physical sciences
Referentgranskad: Ja
Licens: cc_by
Användningsbegränsning: openAccess
Parallelpublicerad version: publishedVersion


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