Transport in molten LiF–NaF–ZrF4 mixtures: A combined computational and experimental approach

Salanne, Mathieu; Simon, Christian; Groult, Henri; Lantelme, F.; Goto, Takuya; Barhoun, A.

doi:10.1016/j.jfluchem.2008.07.005

Cited by 42 publications

(33 citation statements)

References 23 publications

(30 reference statements)

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“…In parallel, the D F /D Zr ratio also decreases, taking values close to unity in ZrF 4 concentrated melts 34,62 (note that a similar behavior is observed in LiF-BeF 2 mixtures 30,32 ). Here, in LiF-YF 3 both ratios hardly vary, showing that the diffusion of fluoride is barely impacted by the presence of yttrium ions, even at high YF 3 concentrations.…”

Section: +mentioning

confidence: 52%

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

Levesque¹,

Sarou‐Kanian²,

Salanne³

et al. 2013

The Journal of Chemical Physics

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The transport properties of molten LiF-YF 3 mixtures have been studied by pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric experiments, and molecular dynamics simulations. The calculated diffusion coefficients and electric conductivities compare very well with the measurements across a wide composition range. We then extract static (radial distribution functions, coordination numbers distributions) and dynamic (cage correlation functions) quantities from the simulations. Then, we discuss the interplay between the microscopic structure of the molten salts and their dynamic properties. It is often considered that variations in the diffusion coefficient of the anions are mainly driven by the evolution of its coordination with the metallic ion (Y 3+ here). We compare this system with fluorozirconate melts and demonstrate that the coordination number is a poor indicator of the evolution of the diffusion coefficient. Instead, we propose to use the ionic bonds lifetime. We show that the weak Y-F ionic bonds in LiF-YF 3 do not induce the expected tendency of the fluoride diffusion coefficient to converge toward the one of yttrium cation when the content in YF 3 increases. Implications on the validity of the Nernst-Einstein relation for estimating the electrical conductivity are discussed.

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Section: +mentioning

confidence: 52%

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

Levesque¹,

Sarou‐Kanian²,

Salanne³

et al. 2013

The Journal of Chemical Physics

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“…Recent structural studies on rare earth/actinide (and analogous cations) alkali fluoride mixtures have shown that the liquid behaves like a labile network. 39,40,41,42 On the reverse, molten alkali fluorides and their mixtures typify basic molten salts. Their viscosity is known to be of the same order of magnitude than liquid water, which means that these liquids are highly fluid.…”

Section: Introductionmentioning

confidence: 99%

Evidence of dynamical local scale distribution heterogeneities in CsF-AF (A=Li, Na, K and Rb) molten salts

Rollet

Bessada

2015

Journal of Fluorine Chemistry

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International audienceThe local structure of molten CsF-AF (A = Li, Na, K and Rb) has been studied by high temperature Nuclear Magnetic Resonance (NMR) spectroscopy. The 19F and 133Cs chemical shifts have been measured as a function of the molar fraction of CsF. 19F chemical shift varies linearly with composition while 133Cs chemical shift presents a break around the eutectics composition. Furthermore, in molten CsF-LiF at high CsF concentration, 133Cs chemical shift is nearly constant. The evolutions of 19F and 133Cs chemical shifts versus CsF-AF composition have been interpreted as a signature of dynamical local scale distribution heterogeneities

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“…Mixtures of LiF-NaF-ZrF 4 and LiF-YF 3 with varying compositions were investigated [87][88][89]. In all cases, a very good agreement between experiments and simulations was obtained.…”

Section: Molten Saltsmentioning

confidence: 79%

“…In molten fluorides, many transport properties remain unknown, so that a strategy based on systematic measurements of the electrical conductivity was set up [87]. This property was chosen because of its collective nature.…”

Section: Molten Saltsmentioning

confidence: 99%