TY  - JOUR
AU  - Förster, Mirko
AU  - Ukoji, Nnanna
AU  - Sahle, Christoph J.
AU  - Niskanen, Johannes
AU  - Sakrowski, Robin
AU  - Surmeier, Göran
AU  - Weis, Christopher
AU  - Irifune, Tetsuo
AU  - Imoto, Sho
AU  - Yavas, Hasan
AU  - Huotari, Simo
AU  - Marx, Dominik
AU  - Sternemann, Christian
AU  - Tse, John S.
TI  - Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water
JO  - Proceedings of the National Academy of Sciences of the United States of America
VL  - 121
IS  - 39
SN  - 0027-8424
CY  - Washington, DC
PB  - National Acad. of Sciences
M1  - PUBDB-2025-01304
SP  - e2403662121
PY  - 2024
AB  - 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<sub>2</sub>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.
LB  - PUB:(DE-HGF)16
C6  - pmid:39284048
UR  - <Go to ISI:>//WOS:001407404400005
DO  - DOI:10.1073/pnas.2403662121
UR  - https://bib-pubdb1.desy.de/record/626100
ER  -