8 Neutron and X-ray diffraction studies on complex liquids

Neilson, G. W.; Adya, Ashok K.; Ansell, S.

doi:10.1039/b111168j

Cited by 28 publications

(24 citation statements)

References 170 publications

(72 reference statements)

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“…By analogy with the alkaline earths (previous section), a higher degree of fractionation among REE in chloride system can be explained by the greater difference between the coordination numbers of La and Lu in the chloride liquid than in other types of immiscible melts covered in this study. There have been numerous structural studies on pure molten REE chlorides and mixtures with other chloride components, but with conflicting results and no consensus on REE coordination numbers CN REE-Cl (Neilson and Adya, 1997;Neilson et al, 2002;Okamoto et al, 2002). Some researches claim that CN REE-Cl are close to six for all REE as in fluoride and oxide liquids, but others report significant decrease of average CN REE-Cl from CN La-Cl = 7.4 ± 0.5 to Partitioning of elements between immiscible salt and silicate melts 35 CN Y-Cl = 5.9 ± 0.6 (Okamoto et al, 2002) The proportion of di-and trivalent Eu in our experiments is unknown because fO 2 was not controlled and because melt compositions are very complex.…”

Section: Rare Earth Elementsmentioning

confidence: 99%

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Veksler

Dorfman²,

Dulski

et al. 2012

Geochimica et Cosmochimica Acta

195

102

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Section: Rare Earth Elementsmentioning

confidence: 99%

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Veksler

Dorfman²,

Dulski

et al. 2012

Geochimica et Cosmochimica Acta

195

102

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“…The technique of neutron diffraction and isotopic substitution (NDIS) has already been well-established 19 as the most direct method for the determination of hydration structure around ions in aqueous solution as the information sought can be directly related to the experimental data. Recall that the structure factor of a solution is written as…”

Section: ■ Introductionmentioning

confidence: 99%

Neutron Scattering Studies of the Hydration Structure of Li⁺

et al. 2015

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New results derived from the experimental method of neutron diffraction and isotopic substitution (NDIS) are presented for the hydration structure of the lithium cation (Li(+)) in aqueous solutions of lithium chloride in heavy water (D2O) at concentrations of 6, 3, and 1 m and at 1.5 m lithium sulfate. By introducing new and more-accurate data reduction procedures than in our earlier studies (I. Howell and G. W. Neilson, J. Phys: Condens. Matter, 1996, 8, 4455-4463), we find, in the first hydration shell of Li(+), ∼4.3(2) water molecules at 6 m, 4.9(3) at 3 m, 4.8(3) at 1 m in the LiCl solutions, and 5.0(3) water molecules in the case of Li2SO4 solution. The general form of the first hydration shell is similar in all four solutions, with the correlations for Li-O and Li-D sited at 1.96 (0.02) Å and 2.58 (0.02) Å, respectively. The results resemble those presented in 1996, in terms of ion-water distances and local coordination, but the hydration number is significantly lower for the case at 1 m than the 6.5 (1.0) given at that time. Thus, experimental and theoretical results now agree that lithium is hydrated by a small number of water molecules (4-5) in the nearest coordination shell.

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“…Experiments have been conducted to probe these atomistic hypotheses, although important practical limitations exist. Experimental methods commonly used to study ionic solutions include IR absorption spectroscopy11; Raman12, Brillouin13, Rayleigh14, Compton15, and dynamic16 light scattering; NMR spectroscopy17; and more traditional ones, such as neutron and X-ray diffraction experiments18,19. Although a number of assumptions are usually necessary to analyze and interpret the experimental data, these methods have been used successfully to study dynamic and structural properties of complex liquids.…”

Section: Introductionmentioning

confidence: 99%

Computer Simulation of Ion Cluster Speciation in Concentrated Aqueous Solutions at Ambient Conditions

Hassan

2008

J. Phys. Chem. B

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Dynamic simulations are used to investigate ion cluster formation in unsaturated aqueous NaCl at 25 °C. Statistical, structural, and dynamic properties are reported. An effort is made to identify general behaviors that are expected to hold beyond the limitations of the force field. Above ~1 M, clusters with more than ten ions begin to form after ~10–20 ns of simulation time, but no evidence of irreversible ion aggregation is observed. Cluster survival times are estimated, showing that the kinetics becomes increasingly complex as salt is added, leading to multiple decay rates. Cluster dipole moment distributions show characteristic peaks that reflect the cluster preferred conformations in solution. These are modulated by electrostatic and liquid-structure forces, and are described in detail for clusters of up to five ions. For a given size and charge, the cluster morphology is independent of salt concentration. Below ~2 M, clusters affect the structure of water in their first hydration shells, so dipole moments parallel to the cluster macrodipoles are induced. These effects show a weak dependence with concentration below ~2 M, but vanish in the 2–3 M range. A possible connection with the structural transition recently suggested by NMR data in concentrated electrolytes is discussed. The effects of electrostatics on cluster speciation and morphology are discussed based on results from a set of simulations carried out with the ionic charges removed.

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8 Neutron and X-ray diffraction studies on complex liquids

Cited by 28 publications

References 170 publications

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Neutron Scattering Studies of the Hydration Structure of Li⁺

Computer Simulation of Ion Cluster Speciation in Concentrated Aqueous Solutions at Ambient Conditions

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8 Neutron and X-ray diffraction studies on complex liquids

Cited by 28 publications

References 170 publications

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Partitioning of elements between silicate melt and immiscible fluoride, chloride, carbonate, phosphate and sulfate melts, with implications to the origin of natrocarbonatite

Neutron Scattering Studies of the Hydration Structure of Li+

Computer Simulation of Ion Cluster Speciation in Concentrated Aqueous Solutions at Ambient Conditions

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Product

Resources

About

Neutron Scattering Studies of the Hydration Structure of Li⁺