Structure and dynamics of molten salts

Revere, M; Tosi, M. P.

doi:10.1088/0034-4885/49/9/002

Cited by 218 publications

(147 citation statements)

References 335 publications

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“…This matches known results for molten salts, although at smaller wavelengths (larger k) the permittivity transformε(k) has divergences due to electronic relaxation and other phenomena [41,42]. Here, we do not use the notion of wavelength-dependent permittivity, which only applies to small periodic bulk perturbations.…”

Section: Simple Modification For Coulomb Correlationssupporting

confidence: 81%

Effects of electrostatic correlations on electrokinetic phenomena

2012

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The classical theory of electrokinetic phenomena is based on the mean-field approximation, that the electric field acting on an individual ion is self-consistently determined by the local mean charge density. This paper considers situations, such as concentrated electrolytes, multivalent electrolytes, or solvent-free ionic liquids, where the mean-field approximation breaks down. A fourth-order modified Poisson equation is developed that captures the essential features in a simple continuum framework. The model is derived as a gradient approximation for non-local electrostatics of interacting effective charges, where the permittivity becomes a differential operator, scaled by a correlation length. The theory is able to capture subtle aspects of molecular simulations and allows for simple calculations of electrokinetic flows in correlated ionic fluids, for the first time. Charge-density oscillations tend to reduce electro-osmotic flow and streaming current, and over-screening of surface charge can lead to flow reversal. These effects also help to explain the suppression of induced-charge electrokinetic phenomena at high salt concentations.

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Section: Simple Modification For Coulomb Correlationssupporting

confidence: 81%

Effects of electrostatic correlations on electrokinetic phenomena

2012

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“…Excellent reviews on molten salts are available. [12][13][14] Research on high-temperature molten salts continues, motivated both by advances in chemical physics methods and by cross fertilization between the IL and molten salt communities. Molten salts may play important roles in nuclear energy, possibly as liquid fuel systems or as media for electrorefining of spent nuclear fuel.…”

Section: Introductionmentioning

confidence: 99%

“…Molten salts may play important roles in nuclear energy, possibly as liquid fuel systems or as media for electrorefining of spent nuclear fuel. Structures of molten salts have been widely investigated both experimentally using scattering methods, [12][13][14] as well as using classical [15][16][17][18][19] and quantum methods molecular dynamics ͑MD͒ simulations. 20,21 The popularity of ILs as a research topic is reflected in the numerous reviews, 1,10,22 monographs, 6 and conference proceedings [23][24][25] that have been published recently.…”

Section: Introductionmentioning

confidence: 99%

Spotlight on ionic liquids

Castner

Wishart

2010

The Journal of Chemical Physics

380

328

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Ionic liquids are an emerging class of materials with a diverse and extraordinary set of properties. Understanding the origins of these properties and how they can be controlled by design to serve valuable practical applications presents a wide array of challenges and opportunities to the chemical physics and physical chemistry community. We highlight here some of the significant progress already made and future research directions in this exciting area.

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“…[1][2][3] Alkali halides melt from a normal ionic phase and are regarded as the prototype of simple dense ionic liquids. Their structure is characterized by Coulomb ordering ͑alternation of the ionic species in space͒ and small charge penetration ͑first coordination shell penetration by the like charged particles͒.…”

Section: Introductionmentioning

confidence: 99%

Mass and size dependence of single ion dynamics in molten monohalides

Alcaraz¹,

Trullàs²

2000

The Journal of Chemical Physics

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This work is concerned with four molten monohalides with different ionic radii ratios ͑RbCl, NaI, AgCl, and CuCl͒ and ideal isotopic systems of these salts with different ionic mass ratios. The velocity autocorrelation functions of the two ionic species in each melt have been studied by both a theoretical approximation and molecular dynamics simulations. It is found that their main features may be qualitatively predicted by considering suitable combinations of the second and fourth frequency moments of their spectra. The analysis of these two parameters allows us to determine how the structure ͑strongly dependent on the ionic size difference͒ and the ionic masses contribute to the shape of the velocity autocorrelation functions. The results show that the averaged microscopic motion of the small ions is mainly determined by the first neighboring shell of unlike ions, whereas the nearest shell of like ions also affects the dynamics of the large ions. This effect is more pronounced as the size difference is greater. Furthermore, it is concluded that the size differences encourage the rattling motion of the large ions, whereas the mass difference encourages the backscattering and oscillations of the velocity autocorrelation function of the light ions. A simple rule is derived to determine the interplay between these two effects. Comparison between the mass and nearest distance ratios enables the prediction as to which species will experience a more pronounced backscattering motion. The size difference effects prevail in the hydrodynamics regime and the self-diffusion coefficient of the small ions is higher than that of the large ones. The difference between the self-diffusion coefficient increases as the size differences increases.

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Structure and dynamics of molten salts

Cited by 218 publications

References 335 publications

Effects of electrostatic correlations on electrokinetic phenomena

Effects of electrostatic correlations on electrokinetic phenomena

Spotlight on ionic liquids

Mass and size dependence of single ion dynamics in molten monohalides

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