Related papers: The Structure of Molten FLiNaK
Fluoride salts demonstrate significant potential for applications in next-generation nuclear reactors, necessitating a comprehensive understanding of their thermophysical properties for technological advancements. Experimental measurement…
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and…
Molten fluorides are known to show favorable thermophysical properties which make them good candidate coolants for nuclear fission reactors. Here we investigate the special case of mixtures of lithium fluoride and thorium fluoride, which…
The local atomic structure of NaF-ZrF$_4$ (53-47 mol%) molten system and its evolution with temperature are examined with x-ray scattering measurements and compared with $ab-initio$ and Neural Network-based molecular dynamics (NNMD)…
The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
Due to extreme chemical, thermal, and radiation environments, existing molten salt property databases lack the necessary experimental thermal properties of reactor-relevant salt compositions. Meanwhile, simulating these properties directly…
Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Recent modeling study reported the formation of wurtzite LiF…
LiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. However, the complex structures enabling these properties, and…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
The corrosion behavior of NiCr alloys in molten FLiNaK salt is governed by complex Cr-F chemical interactions, necessitating a fundamental understanding for enhancing alloy performance in harsh environments. However, significant gaps remain…
The study focuses on the steady-state thermohydraulic behavior of the LiF-BeF2 (FLiBe) molten salt flowing through a compact heat exchanger with multi louvered fins in the cooling loop of a Molten Salt Reactor (MSR). This numerical…
Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and…
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
The transport properties of molten LiF-YF3 mixtures have been studied by pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric experiments, and molecular dynamics simulations. The calculated diffusion coefficients…