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• W2801739925 abstract "Abstract The 129 Xe chemical shift in an aqueous solution exhibits a non-monotonic temperature dependence, featuring a maximum at 311 K. This is in contrast to most liquids, where the monotonic decrease of the shift follows that of liquid density. In particular, the shift maximum in water occurs at a higher temperature than that of the maximum density. We replicate this behaviour qualitatively via a molecular dynamics simulation and computing the 129 Xe chemical shift for snapshots of the simulation trajectory. We also construct a semianalytical model, in which the Xe atom occupies a cavity constituted by a spherical water shell, consisting of an even distribution of solvent molecules. The temperature dependence of the shift is seen to result from a product of the decreasing local water density and an increasing term corresponding to the energetics of the Xe-H 2 O collisions. The latter moves the chemical shift maximum up in temperature, as compared to the density maximum. In water, the computed temperature of the shift maximum is found to be sensitive to both the details of the binary chemical shift function and the coordination number. This work suggests that, material parameters allowing, the maximum should be exhibited by other liquids, too." @default.
• W2801739925 created "2018-05-17" @default.
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• W2801739925 date "2018-05-04" @default.
• W2801739925 modified "2023-09-24" @default.
• W2801739925 title "Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvation" @default.
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• W2801739925 doi "https://doi.org/10.1038/s41598-018-25418-4" @default.
• W2801739925 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5935698" @default.
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• W2801739925 hasPublicationYear "2018" @default.
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