Unraveling the Spectral Signatures of Solvent Ordering in K-edge XANES of Aqueous Na+

Galib, M.; Schenter, G. K.; Mundy, C. J.; Govind, N.; Fulton, J. L.

doi:10.1063/1.5024568

Title: Unraveling the Spectral Signatures of Solvent Ordering in K-edge XANES of Aqueous Na⁺

Journal Article · 24 September 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5024568 · OSTI ID:1492306

Galib, M. ^[1];

^[1];

^[2];

^[1]; Fulton, J. L. ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States) ; Univ. of Washington, Seattle, WA (United States)

The aqueous solvation structure of the Na⁺ ion is studied both by molecular dynamics (MD) simulations and K-edge X-ray absorption near edge spectroscopy (XANES). In this paper, we present a systematic study contrasting the differences in the predicted XANES spectra, using molecular configurations generated from classical and quantum MD. Using a set of suitable order parameters, we elucidate how the spectroscopic features are influenced by the local solvation structure around the Na⁺ ion. Lastly, our findings suggest that XANES is sensitive to fluctuations between the first and second solvation shells and can distinguish between classical and quantum interaction representations used to generate molecular ensembles.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1492306

Alternate ID(s):: OSTI ID: 1472223

Report Number(s):: PNNL-SA-131808

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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