1965
DOI: 10.1007/bf00744242
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The structural characteristics of the immediate environment of cations in aqueous solutions

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Cited by 11 publications
(12 citation statements)
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“…4,57,58 In contrast, experimental studies 38,44 show no sign of contact ion pairs between magnesium and chloride ions in MgCl 2 solutions; the first peak of the neutron signal ΔG Mg−W (r) can thus be readily assigned to the Mg−O distance. The presently obtained value of 2.05 Å, falls within the range of experimental values, 2.0 to 2.12 Å, previously reported in the literature, [42][43][44]59,60 but is shorter than the most recent neutron scattering estimate 44 of 2.10 Å. The position of the first peak is found here to be rather insensitive to the employed signal treatment.…”
Section: ■ Methodssupporting
confidence: 87%
“…4,57,58 In contrast, experimental studies 38,44 show no sign of contact ion pairs between magnesium and chloride ions in MgCl 2 solutions; the first peak of the neutron signal ΔG Mg−W (r) can thus be readily assigned to the Mg−O distance. The presently obtained value of 2.05 Å, falls within the range of experimental values, 2.0 to 2.12 Å, previously reported in the literature, [42][43][44]59,60 but is shorter than the most recent neutron scattering estimate 44 of 2.10 Å. The position of the first peak is found here to be rather insensitive to the employed signal treatment.…”
Section: ■ Methodssupporting
confidence: 87%
“…An atomistic measure of liquid structure can be derived from X-ray and neutron diffraction data. Historically, X-ray diffraction suggested that magnesium chloride does not form ion pairs. , Here we directly compare a total radial distribution function (RDF) obtained from X-ray diffraction of 0.0802 x MgCl 2 by Caminiti et al with those calculated from MD simulations of magnesium chloride, with and without ion pairing, using the ff99, OPLSAA, and Callahan force fields for magnesium. RDFs were computed for each pair of atoms in the 0.0888 x bulk MgCl 2 systems, and the pair RDFs were weighted by the concentrations and atomic form factors , and summed for direct comparison to the total RDFs derived from X-ray diffraction experiments. , …”
Section: Resultsmentioning
confidence: 99%
“…Concerning Mg 2+ , experimental [53,54] and simulation [55] works established that its coordination number includes six water molecules. The early X-ray diffraction [53] studies, Raman spectroscopy [56], and Extensive X-ray diffraction studies [54] showed that Mg 2+ had a CN of 6 in aqueous solutions of different concentrations, containing chlorides, nitrates, perchlorates, and sulfate ions. The hydration energy of Mg 2+ is overestimated by 10% compared to the results obtained from thermodynamic models of hydration.…”
Section: Ions Properties In Pure Watermentioning
confidence: 98%