Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water

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[Formula: see text]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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Publication Details

Journal
Proceedings of the National Academy of Sciences
Published
2024-09-16
DOI
https://doi.org/10.1073/pnas.2403662121
Citations
3
Primary Topic
Material Dynamics and Properties
Type
article
Field-Weighted Citation Impact
0.35

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article

Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water

Nnanna Ukoji, Göran Surmeier, Tetsuo Irifune, Johannes Niskanen et al.
3 citations
Proceedings of the National Academy of Sciences
Material Dynamics and Properties
0.35
article

Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water

Nnanna Ukoji, Göran Surmeier, Tetsuo Irifune, Johannes Niskanen, Sho Imoto, Christian Sternemann, Christoph J. Sahle, Robin Sakrowski, Simo Huotari, John S. Tse, Christopher Weis, Hasan Yavaş, Mirko Förster, Dominik Marx
article en
3 citations

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[Formula: see text]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.

Proceedings of the National Academy of SciencesVol. 121(39)
University of Helsinki (FI), University of Turku (FI), TU Dortmund University (DE), Deutsches Elektronen-Synchrotron DESY (DE), SLAC National Accelerator Laboratory (US), European Synchrotron Radiation Facility (FR), University of Saskatchewan (CA), Linac Coherent Light Source (US), Ehime University (JP), Ruhr University Bochum (DE)
Deutsche Forschungsgemeinschaft, Natural Sciences and Engineering Research Council of Canada, Deutsches Elektronen-Synchrotron
Clean water and sanitation
Openalex Percentile: Top 44%
Material Dynamics and Properties
0.35
DOIOpen Access PDFOpenAlex
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