Structural coherence model for predicting molten salt thermal conductivity informed by the pair distribution function

To enable thermal behavior prediction and design optimization of molten salt reactors, thermal conductivity of molten salts must be characterized in terms of salt composition and temperature. Current theoretical models fail to provide consistent approximations for all halide mixtures, particularly actinide-bearing melts. This study aims to link the short-range order structure of molten salts to the mean free path of energy carriers through a simple structural coherence model informed by the partial pair distribution function. The proposed method is used to predict the thermal conductivity of 33 alkali and alkaline earth halide salts. Predictions approximate experimental measurements with a mean absolute error of 15.7% for dissociating, complexing, and actinide salts, including unary LiCl, NaCl, and MgCl₂ as well as mixtures LiF–NaF–KF (FLiNaK), LiF–BeF₂ (FLiBe), and NaCl–UCl₃. The work provides evidence for the validity of energy carrier descriptions of molecular-level heat transfer in molten salts, with implications for improved theories of liquid energy transport in general.