Random encounters dominate water-water interactions at supercritical conditions

Supercritical water is widely present in Earth's crust and has a great potential as an environmentally friendly solvent. Water also serves as the prototype for directional hydrogen bonding at ambient conditions. However, the question of whether supercritical water is still hydrogen-bonded or how water molecules interact en route to the supercritical regime is a matter of controversial discussions. We present terahertz (THz) spectra, which directly probe the intermolecular interactions of water under these extreme conditions. While we spectroscopically detect the liquid-gas phase transition just below the critical point, THz spectra of the high-temperature gas phase are indistinguishable from those of supercritical water at the same density. The accompanying ab initio simulations provide the molecular underpinnings: The water-water contacts at supercritical conditions are essentially orientationally random.

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Publication Details

Journal
Science Advances
Published
2025-03-14
DOI
https://doi.org/10.1126/sciadv.adp8614
Citations
3
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
3.74
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article

Random encounters dominate water-water interactions at supercritical conditions

Katja Mauelshagen, Gerhard Schwaab, Philipp Schienbein, Inga Kolling et al.
3 citations
Science Advances
Spectroscopy and Quantum Chemical Studies
3.74
article

Random encounters dominate water-water interactions at supercritical conditions

Katja Mauelshagen, Gerhard Schwaab, Philipp Schienbein, Inga Kolling, Dominik Marx
article en
3 citations

Abstract

Supercritical water is widely present in Earth's crust and has a great potential as an environmentally friendly solvent. Water also serves as the prototype for directional hydrogen bonding at ambient conditions. However, the question of whether supercritical water is still hydrogen-bonded or how water molecules interact en route to the supercritical regime is a matter of controversial discussions. We present terahertz (THz) spectra, which directly probe the intermolecular interactions of water under these extreme conditions. While we spectroscopically detect the liquid-gas phase transition just below the critical point, THz spectra of the high-temperature gas phase are indistinguishable from those of supercritical water at the same density. The accompanying ab initio simulations provide the molecular underpinnings: The water-water contacts at supercritical conditions are essentially orientationally random.

Science AdvancesVol. 11(11)
Imperial College London (GB), Ruhr University Bochum (DE)
Openalex Percentile: Top 8%
Spectroscopy and Quantum Chemical Studies
3.74
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Random encounters dominate water-water interactions at supercritical conditions — Katja Mauelshagen, Gerhard Schwaab, et al. · Science Advances (2025) | TGRS Research Map | TGRS