Universität zu Köln

Sahle, Christoph J., Gallerande, Emmanuelle de Clermont, Niskanen, Johannes, Longo, Alessandro, Elbers, Mirko ORCID: 0000-0001-7800-5424, Schroer, Martin A., Sternemann, Christian and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2022). Hydration in aqueous NaCl. Phys. Chem. Chem. Phys., 24 (26). S. 16075 - 16085. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

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Abstract

Atomistic details about the hydration of ions in aqueous solutions are still debated due to the disordered and statistical nature of the hydration process. However, many processes from biology, physical chemistry to materials sciences rely on the complex interplay between solute and solvent. Oxygen K-edge X-ray excitation spectra provide a sensitive probe of the local atomic and electronic surrounding of the excited sites. We used ab initio molecular dynamics simulations together with extensive spectrum calculations to relate the features found in experimental oxygen K-edge spectra of a concentration series of aqueous NaCl with the induced structural changes upon solvation of the salt and distill the spectral fingerprints of the first hydration shells around the Na+- and Cl--ions. By this combined experimental and theoretical approach, we find the strongest spectral changes to indeed result from the first hydration shells of both ions and relate the observed shift of spectral weight from the post- to the main-edge to the origin of the post-edge as a shape resonance.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Sahle, Christoph J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Gallerande, Emmanuelle de Clermont UNSPECIFIED UNSPECIFIED UNSPECIFIED Niskanen, Johannes UNSPECIFIED UNSPECIFIED UNSPECIFIED Longo, Alessandro UNSPECIFIED UNSPECIFIED UNSPECIFIED Elbers, Mirko UNSPECIFIED orcid.org/0000-0001-7800-5424 UNSPECIFIED Schroer, Martin A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Sternemann, Christian UNSPECIFIED UNSPECIFIED UNSPECIFIED Jahn, Sandro UNSPECIFIED orcid.org/0000-0002-2137-8833 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-679560
DOI:	10.1039/d2cp00162d
Journal or Publication Title:	Phys. Chem. Chem. Phys.
Volume:	24
Number:	26
Page Range:	S. 16075 - 16085
Date:	2022
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1463-9084
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HYDROGEN-BOND NETWORK; RAY-ABSORPTION SPECTROSCOPY; X-RAY; WATER-STRUCTURE; EDGE SPECTRUM; HIGH-DENSITY; IONS; DYNAMICS; CHLORIDE; SODIUM Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/67956