Chloride ions in aqueous solutions

Cummings, S.; Enderby, J. E.; Neilson, G. W.; Newsome, J.; Howe, R.; Howells, W.S.; Soper, A. K.

doi:10.1038/287714a0

Cited by 144 publications

(73 citation statements)

References 11 publications

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“…The experimental coordination number for chloride is 6. 51 There is small correlation between the coordination number and the ion diffusion constant [ Fig. 7(a)].…”

Section: Resultsmentioning

confidence: 99%

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

Nguyen

Rick

2018

The Journal of Chemical Physics

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A relationship between the effect of uni-univalent electrolytes on the structure of water and on its volatility The Journal of Chemical Physics 148, 222807 (2018) The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions The diffusion rates for water molecules in salt solutions depend on the identity of the ions, as well as their concentration. Among the alkali metal ions, cesium and potassium increase and sodium strongly decreases the diffusion constant of water. The origin of the difference can be understood by examining the simulation results using different potential models. In this work, aqueous solutions of salts are simulated with a variety of models. Commonly used non-polarizable models, which otherwise reproduce many experimental properties, do not capture the trend in the diffusion constant, while models which include polarization and/or charge transfer interactions do. For the non-polarizable models, the diffusion constant decreases too strongly with salt concentration. The changes in the water diffusion constant with increasing salt concentration match the diffusion constant of the ion. The ion diffusion constant is dependent on the residence time for water in the ion solvation shell. The non-polarizable models over-estimate the residence time, relative to the translational diffusion constant and so tend to under-estimate the ion and water diffusion constants. Published by AIP Publishing.

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“…The experimental coordination number for chloride is 6. 51 There is small correlation between the coordination number and the ion diffusion constant [ Fig. 7(a)].…”

Section: Resultsmentioning

confidence: 99%

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

Nguyen

Rick

2018

The Journal of Chemical Physics

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“…Taking 0-06 A as an acceptable uncertainty value, we see that this is not always sufficient to say that the present results are consistent with the ones obtained by neutron diffraction. Examining possible reasons for such a discrepancy, Cummings, Enderby, Neilson, Newsome, Howe, Howells & Soper (1980) think that it could be 'a consequence of the inherently poor discrimination of total X-ray patterns from solutions and the need to analyse the data in terms of a rather simple model'. While it is true that neutron diffraction, through the technique of isotopic substitution, permits some cases to deal brilliantly with the problem of resolution in polyatomic systems, it is also true that such an argument, critically examined, does not hold in explaining the differences from X-ray diffraction results.…”

Section: Mean Distances R(a) and Root-mean-square Deviations Cy(a) mentioning

confidence: 99%

X-ray diffraction study of aqueous SrCl₂solutions

Caminiti¹,

Musinu²,

Paschina³

et al. 1982

J Appl Crystallogr

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Two aqueous solutions of SrCI 2 of concentration 1.53 and 2-00 mol dm-3 have been investigated by X-ray diffraction. A model in which the Sr 2+ ion was considered as having eight nearest-neighbour water molecules at a distance of 2.64 ,/k and a second outer shell came out in best agreement with the experimental data. Octahedral water coordination for CI-ions has been confirmed in agreement with the results obtained by other X-ray studies.

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“…37 position of the first maximum (r max ) and minimum (r min ) of the Cl−O and Cl−D pair correlation functions and the corresponding coordination numbers are reported in Table I, together with experimental values. The latter ones differ depending on the technique used (i.e., neutron diffraction or X-ray measurements) and the type of counterions present in the solution, 5,6,[36][37][38][39][40][41] whose effect however appears to be minor. The dependence of experimental data on concentration is instead more pronounced (at least for the Cl−D coordination).…”

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confidence: 99%

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

Zhang

Pham

Gygi

et al. 2013

The Journal of Chemical Physics

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We present first principles molecular dynamics simulations of the chloride anion in liquid water performed using gradient-corrected and hybrid density functionals. We show that it is necessary to use hybrid functionals both for the generation of molecular dynamics trajectories and for the calculation of electronic states in order to obtain a qualitatively correct description of the electronic properties of the solution. In particular, it is only with hybrid functionals that the highest occupied molecular orbital of the anion is found above the valence band maximum of water, consistent with photoelectron detachment measurements. Similar results were obtained using many body perturbation theory within the G0W0 approximation.

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Chloride ions in aqueous solutions

Cited by 144 publications

References 11 publications

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

X-ray diffraction study of aqueous SrCl₂solutions

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

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Chloride ions in aqueous solutions

Cited by 144 publications

References 11 publications

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

X-ray diffraction study of aqueous SrCl2solutions

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

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X-ray diffraction study of aqueous SrCl₂solutions