Hydration of the calcium ion. An EXAFS, large-angle X-ray scattering, and molecular dynamics simulation study

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Hydration of the calcium ion. An EXAFS, large-angle X-ray scattering, and molecular dynamics simulation study

Jalilehvand, F. (author)

Spangberg, D. (author)

Lindqvist-Reis, P. (author)

Hermansson, Kersti (author): KTH,Bioteknologi

Persson, I. (author)

Sandstrom, M. (author)

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(creator_code:org_t)

2000-12-23
2001
English.
In: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 123:3, s. 431-441

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Journal article (peer-reviewed)

Abstract Subject headings

The structure of the hydrated calcium(II) ion in aqueous solution has been studied by means of extended X-ray absorption fine structure spectroscopy (EXAFS), large-angle X-ray scattering (LAXS), and molecular dynamics (MD) methods. The EXAFS data displayed a broad and asymmetric distribution of the Ca-O bond distances with the centroid at 2.46(2) Angstrom. LAXS studies on four aqueous calcium halide solutions (1.5-2 mol dm(-3)) gave a mean Ca-O bond distance of 2.46(1) Angstrom. This is consistent with a hydration number of 8 determined from correlations between mean distances and coordination numbers from crystal structures. The LAXS studies showed a second coordination sphere with a mean Ca . . .O-II distance of 4.58(5) Angstrom, and for the hydrated halide ions the distances Cl . . .O 3.25(1) Angstrom. Br . . .O 3.36(1) Angstrom, and I . .O 3.61(1) Angstrom were obtained. Molecular dynamics simulations of CaCl2(aq) were performed using three different Ca2+-OH2 pair potentials. The potential from the GROMOS program gave results in agreement with experiments, i.e., a coordination number of 8 and an average Ca-O distance of 2.46 Angstrom, and was used for further comparisons. Theoretical EXAFS oscillations were computed far individual Mn snapshots and showed very large variations, though the simulated average spectrum from 2000 snapshots gave satisfactory agreement with the experimental EXAFS spectra. The effect of thermal motions of the coordinated atoms is inherent in the MD simulation method. Thermal disorder parameters evaluated from simulated spatial atom distribution functions of the oxygen atoms coordinated to the calcium ion were in close agreement with those from the current LAXS and EXAFS analyses. The combined results are consistent with a root-mean-square displacement from the mean Ca-O distance of 0.09(2) Angstrom in aqueous solution at 300 K.

Keyword

effective pair potentials
crystal-structure
neutron-diffraction
water
ca2
mg2
strontium
beryllium
magnesium
cations

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ref (subject category)
art (subject category)

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