Candidate molten salt investigation for an accelerator driven subcritical core

Wood, Elizabeth Sooby; Baty, A.; Beneš, O.; McIntyre, P.; Pogue, Nathaniel; Salanne, Mathieu; Sattarov, Akhdiyor

doi:10.1016/j.jnucmat.2013.04.004

Cited by 24 publications

(9 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Mixtures of LaCl 3 in alkali halides also serve as excellent surrogate systems for understanding UCl 3 fuel salt mixtures for molten salt nuclear reactors (MSRs). 3,20 Iwadate 21 published an extensive review on the structure of molten salts and thoroughly discussed the state of the art at the time on MCl 3 -containing salts. A highlight of Iwadate's article 21 is the possibility of the existence of dimeric or polymeric octahedral ion complexes that are corner-or edge-shared associated with , or larger aggregates.…”

Section: ■ Introductionmentioning

confidence: 99%

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

et al. 2022

View full text Add to dashboard Cite

Lanthanides are important fission products in molten salt reactors, and understanding their structure and that of their mixtures is relevant to many scientific and technological problems including the recovery and separation of rare earth elements using molten salt electrolysis. The literature on molten salts and specifically on LaCl 3 and LaCl 3 −NaCl mixtures is often fragmented, with different experiments and simulations coinciding in their explanation for certain structural results but contradicting or questioning for others. Given the very practical importance that actinide and lanthanide salts have for energy applications, it is imperative to arrive at a clear unified picture of their local and intermediate-range structure in the neat molten state and when mixed with other salts. This article aims to unequivocally answer a set of specific questions: is it correct to think of long-lived octahedral coordination structures for La 3+ ? What is the nature as a function of temperature of networks and intermediate-range order particularly upon dilution of the trivalent ion salt? Is the so-called scattering first sharp diffraction peak (FSDP) for neat LaCl 3 truly indicative of intermediate-range order? If so, why is there a new lower-q peak when mixed with NaCl? Are X-ray scattering and Raman spectroscopy results fully consistent and easily described by simulation results? We will show that answers to these questions require that we abandon the idea of a most prominent coordination state for M 3+ ions and instead think of multiple competing coordination states in exchange due to significant thermal energy in the molten state.

show abstract

Section: ■ Introductionmentioning

confidence: 99%

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Even nonpolarizable models − can provide reasonable performance for some simple monovalent salts. − However, divalent and trivalent salts will almost certainly require polarizability to capture their more complex structure . The polarizable ion model (PIM) is a well-established polarizable model that has been used extensively to study molten salt systems, including lanthanides and actinides, − and salt mixtures. − A new software package, MetalWalls, was recently released that implements the PIM and offers ∼nanosecond/day performance for ∼1000 ion systems on ∼8 CPU cores. Though slow compared with nonpolarizable models, this level of performance makes it feasible to compute properties that are computationally expensive to determine, e.g., phase equilibria, and consider screening studies in the near future.…”

Section: Introductionmentioning

confidence: 99%

Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods

DeFever

Maginn

2021

J. Phys. Chem. A

View full text Add to dashboard Cite

We describe and validate a free-energy-based method for computing the liquidus for binary solid–liquid phase diagrams in molecular simulations of monatomic salts. The method is demonstrated by calculating the liquidus for LiCl–KCl and MgCl2–KCl salt mixtures with the polarizable ion model (PIM). The free-energy-based method is cross-validated with direct coexistence simulations. Both techniques show excellent agreement with one another. Though the predictions of the PIM disagree with experiments, we use our free-energy-based approach to decouple the contributions of liquid mixture nonidealities and pure component solid–liquid equilibrium to the phase diagram. In both mixtures, the PIM accurately reproduces the liquid phase nonidealities but fails to predict the liquidus because it does not accurately predict the pure component melting temperature of LiCl or MgCl2.

show abstract

“…They do not contain any neutral molecule and are often considered as 'solvent-free' electrolytes. They can be used in many contexts, ranging from metal production [76] to solar [77] and Generation IV nuclear power plants [78,79]. Downloaded by [Gebze Yuksek Teknoloji Enstitïsu ] at 07: 15 22 December 2014 Understanding the transport properties of molten salts is, therefore, of particular importance.…”

Section: Molten Saltsmentioning

confidence: 99%

Pierre Turq, an inspirational scientist in charge and at interfaces

et al. 2014

View full text Add to dashboard Cite

show abstract

Candidate molten salt investigation for an accelerator driven subcritical core

Cited by 24 publications

References 24 publications

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods

Pierre Turq, an inspirational scientist in charge and at interfaces

Contact Info

Product

Resources

About

Candidate molten salt investigation for an accelerator driven subcritical core

Cited by 24 publications

References 24 publications

Complete Description of the LaCl3–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Complete Description of the LaCl3–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods

Pierre Turq, an inspirational scientist in charge and at interfaces

Contact Info

Product

Resources

About

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Complete Description of the LaCl₃–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity