| Abstract Scope |
Fluoride-based molten salts are promising materials for advanced energy systems, including molten salt reactors (MSRs) and high-temperature thermal energy storage, owing to their excellent thermophysical properties and chemical stability. However, experimental characterization remains challenging because of extreme operating temperatures and complex ionic interactions. This work combines molecular dynamics (MD), density functional theory (DFT), and CALPHAD thermodynamic modeling to investigate the structural, thermodynamic, and transport properties of FLiNaK, NaF–ZrF₄, CaF₂–MgF₂ eutectics, and higher-order oxide- and silica-containing compositions. Density, diffusivity, viscosity, and local atomic structure are analyzed through radial and angular distribution functions. Interfacial interactions between CaF₂–MgF₂ melts and yttria-stabilized zirconia (YSZ) are also examined to elucidate atomistic corrosion mechanisms relevant to electrochemical and nuclear energy applications. This integrated computational framework provides insights into ionic transport and interfacial phenomena that are difficult to obtain experimentally, establishing predictive methodologies for molten salt design and accelerating the development of next-generation high-temperature energy technologies. |