Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions

• DOI: 10.1073/pnas.1815701116
• Publication Date: 2019-02-20T00:06:58Z
• Authors: Johannes Niskanen; Mattis Fondell; Christoph J. Sahle; Sebastian Eckert; Raphael M. Jay; Keith Gilmore; Annette Pietzsch; Marcus Dantz; Xingye Lu; Daniel E. McNally; Thorsten Schmitt; Vinicius Vaz da Cruz; Victor Kimberg; Faris Gel’mukhanov; Alexander Föhlisch
• Keywords: 0303 health sciences; ta114; water; ddc:530; ice; ddc:520; Institut für Physik und Astronomie; hydrogen-bonding network; pair-correlation function; 29.29; 540; 530; X-ray absorption; structure of water, X ray spectroscopy. continious distribution model; 03 medical and health sciences; 13. Climate action; Physical Sciences; liquid water

Significance

Water is the matrix of life and behaves anomalously in many of its properties. Since Wilhelm Conrad Röntgen, two distinct separate phases have been argued to coexist in ambient water, competing with the alternative view of the single-phase liquid, footing on X-ray scattering experiment and theory. We conducted a quantitative and high-resolution X-ray spectroscopic multimethod investigation and analysis (X-ray absorption, X-ray emission, and resonant inelastic X-ray scattering). We find that all known X-ray spectroscopic observables can be fully and consistently described with continuous-distribution models of near-tetrahedral liquid water at ambient conditions with 1.74

±

2.1% donated and accepted H-bonds per molecule.