Dissolving salt is not equivalent to applying a pressure on water

Zhang, Chunyi; Yue, Shuwen; Panagiotopoulos, Athanassios Z.; Klein, Michael L.; Wu, Xifan

doi:10.1038/s41467-022-28538-8

Title: Dissolving salt is not equivalent to applying a pressure on water

Journal Article · 09 February 2022 · Nature Communications

DOI: https://doi.org/10.1038/s41467-022-28538-8 · OSTI ID:1844453

;

; Panagiotopoulos, Athanassios Z.;

;

Abstract Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water’s structure is drastically changed by dissolved ions is still debated. Based on density functional theory, we employ machine learning based molecular dynamics to model sodium chloride, potassium chloride, and sodium bromide solutions at different concentrations. The resulting reciprocal-space structure factors agree quantitatively with neutron diffraction data. Here we provide clear evidence that the ions in salt water do not distort the structure of water in the same way as neat water responds to elevated pressure. Rather, the computed structural changes are restricted to the ionic first solvation shells intruding into the hydrogen bond network, beyond which the oxygen radial-distribution function does not undergo major change relative to neat water. Our findings suggest that the widely cited pressure-like effect on the solvent in Hofmeister series ionic solutions should be carefully revisited.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Princeton Univ., NJ (United States); Princeton University, NJ (United States); Temple University, Philadelphia, PA (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Laboratory (USARL); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725; SC0019394

OSTI ID:: 1844453

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 13; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Data from "Dissolving salt is not equivalent to applying a pressure on water" Zhang, Chunyi; Yue, Shuwen; Panagiotopoulos, Athanassios Z. figshare https://doi.org/10.6084/m9.figshare.17193023.v1	dataset	January 2022

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