Intramolecular structure and energetics in supercooled water down to 255 K

Physical Chemistry Chemical Physics : PCCP
Felix LehmkühlerChristian Sternemann

Abstract

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.

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Citations

Sep 3, 2016·The Review of Scientific Instruments·Takumi OnoYoshiharu Sakurai
Oct 19, 2017·Physical Chemistry Chemical Physics : PCCP·Felix LehmkühlerChristian Sternemann
Jun 9, 2016·Physical Chemistry Chemical Physics : PCCP·Christoph J SahleJohannes Niskanen
Nov 1, 2018·Physical Chemistry Chemical Physics : PCCP·Christoph J SahleJohannes Niskanen
Aug 23, 2019·Proceedings of the National Academy of Sciences of the United States of America·Lars G M PetterssonAnders Nilsson
Feb 21, 2019·Proceedings of the National Academy of Sciences of the United States of America·Johannes NiskanenAlexander Föhlisch
Aug 12, 2017·The Journal of Chemical Physics·John Russo, Hajime Tanaka
Nov 18, 2021·Physical Chemistry Chemical Physics : PCCP·Zhenbao FengCailong Liu

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