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dc.creatorZhang, Chunyi
dc.creatorYue, Shuwen
dc.creatorPanagiotopoulos, Athanassios Z.
dc.creatorKlein, Michael
dc.creatorWu, Xifan
dc.date.accessioned2023-12-21T19:36:55Z
dc.date.available2023-12-21T19:36:55Z
dc.date.issued2022-02-10
dc.identifier.citationZhang, C., Yue, S., Panagiotopoulos, A.Z. et al. Dissolving salt is not equivalent to applying a pressure on water. Nat Commun 13, 822 (2022). https://doi.org/10.1038/s41467-022-28538-8
dc.identifier.issn2041-1723
dc.identifier.urihttp://hdl.handle.net/20.500.12613/9353
dc.description.abstractSalt 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.
dc.format.extent14 pages
dc.languageEnglish
dc.language.isoeng
dc.relation.ispartofFaculty/ Researcher Works
dc.relation.haspartNature Communications, Vol. 13
dc.relation.isreferencedbyNature Research
dc.rightsAttribution CC BY
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectChemical physics
dc.subjectComputational chemistry
dc.subjectMolecular dynamics
dc.titleDissolving salt is not equivalent to applying a pressure on water
dc.typeText
dc.type.genreJournal article
dc.contributor.groupInstitute for Computational Molecular Science (Temple University)
dc.description.departmentPhysics
dc.description.departmentChemistry
dc.relation.doihttp://dx.doi.org/10.1038/s41467-022-28538-8
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.description.schoolcollegeTemple University. College of Science and Technology
dc.creator.orcidZhang|0000-0003-4146-703X
dc.creator.orcidKlein|0000-0002-0027-9262
dc.temple.creatorZhang, Chunyi
dc.temple.creatorKlein, Michael L.
dc.temple.creatorWu, Xifan
refterms.dateFOA2023-12-21T19:36:55Z


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