Modeling Salt-Material Interactions in Molten Salt Reactors: Opportunities and Path Forward

Startt, Jacob; Deo, Chaitanya; Raiman, Stephen S.

doi:10.2172/1566981

Cited by 4 publications

(4 citation statements)

References 49 publications

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“…1−6 Such type of reactors were demonstrated viable in the early 1950s at Oak Ridge National Laboratory (ORNL). 7,8 A significant amount of work on the fluoride-based salts 2,6,9−20 such as FLiBe and FLiNaK has taken place in the past few years; however, there has been an increasing degree of interest in chloride salts for MSRs. 21−23 For the chlorides, polarizable models with quantum-mechanical accuracy have been recently developed, 24−30 and it is using these that structural and transport properties ought to be better explored; yet, it is often the case that extensive sampling, particularly for transport properties, using such models is simply prohibitive.…”

Section: ■ Introductionmentioning

confidence: 99%

“…This is in part due to the high chance that some of the new nuclear power plants that may replace older facilities will be based on molten salt reactors (MSRs). In these, molten salts and their mixtures are used as fuel or as a coolant due to multiple advantageous properties including, but not limited to, their high heat capacity and boiling points. − Such type of reactors were demonstrated viable in the early 1950s at Oak Ridge National Laboratory (ORNL). , A significant amount of work on the fluoride-based salts ,,− such as FLiBe and FLiNaK has taken place in the past few years; however, there has been an increasing degree of interest in chloride salts for MSRs. − For the chlorides, polarizable models with quantum-mechanical accuracy have been recently developed, − and it is using these that structural and transport properties ought to be better explored; yet, it is often the case that extensive sampling, particularly for transport properties, using such models is simply prohibitive.…”

Section: Introductionmentioning

confidence: 99%

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SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase

Sharma

Emerson

et al. 2020

J. Phys. Chem. A

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There is a long history of models that to different extents reproduce structural and dynamical properties of high-temperature molten salts. Whereas rigid ion models can work fairly well for some of the monovalent salts, polarizability is fundamentally important when small divalent or multivalent cations are combined with significantly polarizable anions such as Cl– to form networked liquids that display a first sharp diffraction peak. There are excellent polarizable ion models (PIMs) for these systems, but there has been little success with the less expensive Core–Shell type models, which are often described as unwieldy or difficult to fit. In this article, we present the Sharma–Emerson–Margulis (SEM)-Drude model for MgCl2/KCl mixtures that with the same ingredients used in the latest and most accurate PIM models overcome the aforementioned obstacles at significantly less computational cost; structural and dynamical properties are for all practical purposes very similar to what we obtain from the PIM but typical simulations can be more than 30 times faster. This has allowed us not only to expand our recent studies on the temperature and composition dependence of intermediate range order in MgCl2/KCl mixtures but also to access transport properties that were simply too costly to properly sample in our recently published studies.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase

Sharma

Emerson

et al. 2020

J. Phys. Chem. A

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“…In addition, during reactor operation, there is continuous evolution due to processes such as transmutations, fission/corrosion product generation, gas bubble formation, precipitation of insoluble species and other reactions. 31,32 A challenge facing the molten salt research community is to directly model these properties starting from phase diagrams, but many of the phase diagrams have never been constructed.…”

Section: Introductionmentioning

confidence: 99%

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

2022

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Section: Introductionmentioning

confidence: 99%

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

Beck

Shi

Lam

2022

Preprint

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With dual goals of efficient and accurate modeling of solvation thermodynamics in molten salt liquids, we employ ab initio molecular dynamics (AIMD) simulations, deep neural network interatomic potentials (NNIP), and quasichemical theory (QCT) to calculate the excess chemical potentials for the solute ions Na$^{+}$ and Cl$^{-}$ in the molten NaCl liquid. NNIP-based molecular dynamics simulations accelerate the calculations by 3 orders of magnitude and reduce the uncertainty to 1 kcal/mol. Using the Density Functional Theory (DFT) level of theory, the predicted excess chemical potential for the solute ion pair is -178.5$\pm$1.1 kcal/mol. A quantum correction of 13.7$\pm$1.9 kcal/mol is estimated via higher-level quantum chemistry calculations, leading to a final predicted ion pair excess chemical potential of -164.8$\pm$2.2 kcal/mol. The result is in good agreement with a value of $-163.5$ kcal/mol obtained from thermo-chemical tables. This study validates the application of QCT and NNIP simulations to the molten salt liquids, allowing for significant insights into the solvation thermodynamics crucial for numerous molten salt applications.

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Modeling Salt-Material Interactions in Molten Salt Reactors: Opportunities and Path Forward

Cited by 4 publications

References 49 publications

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

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Modeling Salt-Material Interactions in Molten Salt Reactors: Opportunities and Path Forward

Cited by 4 publications

References 49 publications

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2–KCl Mixtures in the Condensed Phase

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2–KCl Mixtures in the Condensed Phase

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

Contact Info

Product

Resources

About

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase

SEM-Drude Model for the Accurate and Efficient Simulation of MgCl₂–KCl Mixtures in the Condensed Phase