Journal Article

PUBDB-2025-01304

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water

Förster, M. ; Ukoji, N. ; Sahle, C. J. (Corresponding author)Extern* ; Niskanen, J.Extern*XFEL.EU* ; Sakrowski, R.Extern* ; Surmeier, G.Extern* ; Weis, C.Extern* ; Irifune, T. ; Imoto, S. ; Yavas, H.Extern*DESY* ; Huotari, S.Extern*XFEL.EU* ; Marx, D. ; Sternemann, C.Extern* ; Tse, J. S.Extern*XFEL.EU*

2024
National Acad. of Sciences Washington, DC

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Please use a persistent id in citations: doi:10.1073/pnas.2403662121  doi:10.3204/PUBDB-2025-01304

Abstract: Despite its ubiquitous nature, the atomic structure of water in its liquid state is still controversially debated. We use a combination of X-ray Raman scattering spectroscopy in conjunction with ab initio and path integral molecular dynamics simulations to study the local atomic and electronic structure of water under high pressure conditions. Systematically increasing fingerprints of non-hydrogen-bonded H$_2$O molecules in the first hydration shell are identified in the experimental and computational oxygen K-edge excitation spectra. This provides evidence for a compaction mechanism in terms of a continuous collapse of the second hydration shell with increasing pressure via generation of interstitial water within locally tetrahedral hydrogen-bonding environments.

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Contributing Institute(s):

1. FS DOOR-User (FS DOOR-User)
2. PETRA-S (FS-PETRA-S)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)390677874 - EXC 2033: RESOLV (Ruhr Explores Solvation) (390677874) (390677874)
4. FS-Proposal: I-20170393 (I-20170393) (I-20170393)

Experiment(s):

1. PETRA Beamline P01 (PETRA III)

Appears in the scientific report 2024

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Database coverage:
; ; ; BIOSIS Previews ; Biological Abstracts ; Clarivate Analytics Master Journal List ; Current Contents - Agriculture, Biology and Environmental Sciences ; Current Contents - Life Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 10 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection ; Zoological Record

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