Hydration in aqueous NaCl

Sahle, Christoph J.; Gallerande, Emmanuelle de Clermont; Niskanen, Johannes; Longo, A.; Elbers, Mirko; Schroer, Martin A.; Sternemann, Christian; Jahn, Sandro

doi:10.1039/d2cp00162d

Cited by 2 publications

(1 citation statement)

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“…Although a wealth of supercritical and hydrothermal aqueous solutions have been studied at the molecular level [19][20][21][22][23][24][25][26][27][28][29] using ab initio molecular dynamics (AIMD), [30] providing access to not only structural dynamics but also to electronic properties, the same is not true for gold clusters in SCW. [31] For individual gold atoms in ambient liquid water, Au(aq), a Janus-type solvation shell around charge-neutral gold species has been found to contain a single hydration water molecule on average with either the water-H or water-O atoms pointing towards the gold atom-respectively, corresponding to typical anionic or cationic solvation patterns.…”

Section: Introductionmentioning

confidence: 99%

Solvation Properties of Neutral Gold Species in Supercritical Water Studied By THz Spectroscopy

Noetzel,

Schienbein,

Forbert

et al. 2024

Angewandte Chemie

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Supercritical water provides distinctly different solvation properties compared to what is known from liquid water. Despite its prevalence deep in the Earth’s crust and its role in chemosynthetic ecosystems in the vicinity of hydrothermal vents, molecular insights into its solvation mechanisms are still very scarce compared to what is known for liquid water. Recently, neutral metal particles have been detected in hydrothermal fluids and proposed to explain the transport of gold species to ore deposits on Earth. Using ab initio molecular dynamics, we elucidate the solvation properties of small gold species at supercritical conditions. The neutral metal clusters themselves contribute enormous THz intensity not because of their intramolecular vibrations, but due to their pronounced electronic polarization coupling to the dynamical supercritical solvent, leading to a continuum absorption up to about 1000 cm‐1 . On top, long‐lived interactions between the gold clusters and solvation water leads at these supercritical conditions to a sharp THz resonance that happens to be close to the one due to H‐bonding in liquid water at ambient conditions. The resulting distinct resonances can be used to analyse the solvation properties of neutral metal particles in supercritical aqueous solutions.

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