A hybrid calorimetry-simulation model of mixing enthalpy for molten salt.

ABSTRACT: Calorimetric determination of enthalpies of mixing (ΔH_mix) in multicomponent molten salts is often interpreted using empirical models that lack physically meaningful parameters. However, for improving pyrochemical separation of spent nuclear fuel, where lanthanides are major fission products and critical elements, a deeper thermodynamic understanding of the link between excess thermodynamic properties and solvation structure is critically needed. In this work, we implement a hybrid and physics-informed framework, MIVM+Calorimetry+AIMD, which integrates experimentally measured ΔH_mix (via high temperature drop calorimetry) with solvation structures from ab initio molecular dynamics (AIMD). This approach is demonstrated using LaCl₃ mixed with eutectic LiCl-KCl

SUBMITTER: Goncharov VG 

PROVIDER: S-EPMC12504626 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature