Structural determination of a molten (Li-K)Cl mixture of the eutectic composition by x-ray diffraction and molecular dynamics simulation

Okada, Isao; Okano, Hiroaki; Ohtaki, Hitoshi; Takagi, Ryuzo

doi:10.1016/0009-2614(83)87344-8

Cited by 21 publications

(14 citation statements)

References 17 publications

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“…It is thus difficult to give a precise coordination number for the first shell all the more since the limit of the latter is sometimes difficult to define. 52 Hence, we have gathered in Table 1 the consensual coordination numbers. What is more interesting than the value itselfthat we must keep in mind as not precise -is the trend when changing the halide and the alkaline: it increases from lithium to caesium and is weakly affected by the halide.…”

Section: Iii11 Alkali Halidesmentioning

confidence: 99%

Studies of the local structures of molten metal halides

Rollet

Salanne

2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.

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This review covers the local structure of molten metal halide, where a somewhat wide definition of ''local structure'' is employed, i.e. from the first shell of interacting neighbours up to correlations arising at the nanometer length scale. These particular liquids are indeed strongly organized at unusually long distances due to the predominance of coulombic interactions. Many of them are also characterized by the formation of intermediate range ordering. It is therefore impossible to describe the local structure of these liquids omitting this longer-ranged correlation. Finally, a deeper attention is given to the systems on which recent progresses have been made in the last decade, as for instance molten fluorides and rare earth halides.

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Section: Iii11 Alkali Halidesmentioning

confidence: 99%

Studies of the local structures of molten metal halides

Rollet

Salanne

2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.

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“…In this paper, we focus on the important eutectic LiCl−KCl melt, comparing its structural data by using our polarizable model (referred to as WBK, Wang-Buckingham 13 ) and a nonpolarizable model (referred to as JC, Joung and Cheatham 17 ) to data from X-ray diffraction 18 and neutron scattering 19 experiments as well as to other computed data. 18,20,21 The structural, dynamical, and thermodynamical changes are studied in comparison to the pure melts and in a temperature-dependent fashion.…”

Section: ■ Introductionmentioning

confidence: 99%

Direct Link between Structure, Dynamics, and Thermodynamics in Molten Salts

Walz

Spoel

2019

J. Phys. Chem. C

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The strongly increased use of molten salts in the energy industry necessitates knowledge of their physicochemical properties on a microscopic scale to guide the development of new technology. Here, we focus on the eutectic LiCl−KCl mixture and unravel the links between structure, dynamics, and thermodynamics and investigate both mixing and temperature effects. In the mixture, for K−Cl, an elongation of the ionic bond length is accompanied by faster ion dynamics and lower Gibbs energy of activation; the opposite is true for Li−Cl. This leads to the counterintuitive result of retarded dynamics of the lighter ion, while the heavier ion diffusion is accelerated. In contrast, higher temperatures lead to a shortening of the cation− anion distances accompanied by faster dynamics despite an increase in the Gibbs energy of activation. Ionic bond breaking happens on the picosecond timescale and is suggested to proceed through an associative substitution mechanism because of a negative entropy of activation.

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“…In a pure LiCl melt, the CI" ions are coordinating tetrahedrally rather than octahedrally to a Li + ion [9], and the distance between two CI" ions that are on either side of a Li + ion should on the average be shorter than the d| given in Figure 5. Thus a Li + ion can move after a relatively short O-process.…”

Section: The Chemla Effect Of the Sevmentioning

confidence: 95%

“…The mass of CI" was set at 35.453. Pair potentials of the Born-Mayer-Huggins type with the parameters given by Tosi and Fumi [8] were used, although these parameters yield too short peak positions for the unlike pair correlation functions [9]. The parameters of the pair potentials for the mixture were determined by the combination rule recommended by Larsen et al [10].…”

Section: The Simulationmentioning

confidence: 99%

MD-Simulation of Molten (Li, K)Cl at the Eutectic Composition. Self-Exchange Velocities of Li- and K-Isotopes near the Cl^--Ions

Okada

1987

Zeitschrift Für Naturforschung A

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Molecular dynamics simulation (MD) has been done for a molten (Li, K)C1 mixture of the eutectic composition at about 700 K, 950 K and 1100 K and, for comparison, also for pure LiCl and KCl at about 950 K and 1100 K The atomic masses of half the Li + and K + ions have been set at 6.941 and 39.098, respectively. Self-exchange velocities (SEVs) of these cations have been calculated. The Chemla effect is reflected by the SEVs. The isotope effects of the SEVs in the mixture increase slightly with temperature. The motions of the cations with respect to the adjacent CI" are classified into four modes: (1) an oscillating motion, (2) a leaving motion, (3) a wandering motion and (4) a coming-back motion. It is found that the velocity of the leaving motion is dependent only on the masses and the temperature, and independent of the kind of cations and the composition.

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Structural determination of a molten (Li-K)Cl mixture of the eutectic composition by x-ray diffraction and molecular dynamics simulation

Cited by 21 publications

References 17 publications

Studies of the local structures of molten metal halides

Studies of the local structures of molten metal halides

Direct Link between Structure, Dynamics, and Thermodynamics in Molten Salts

MD-Simulation of Molten (Li, K)Cl at the Eutectic Composition. Self-Exchange Velocities of Li- and K-Isotopes near the Cl^--Ions

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Structural determination of a molten (Li-K)Cl mixture of the eutectic composition by x-ray diffraction and molecular dynamics simulation

Cited by 21 publications

References 17 publications

Studies of the local structures of molten metal halides

Studies of the local structures of molten metal halides

Direct Link between Structure, Dynamics, and Thermodynamics in Molten Salts

MD-Simulation of Molten (Li, K)Cl at the Eutectic Composition. Self-Exchange Velocities of Li- and K-Isotopes near the Cl--Ions

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Product

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MD-Simulation of Molten (Li, K)Cl at the Eutectic Composition. Self-Exchange Velocities of Li- and K-Isotopes near the Cl^--Ions