This thesis investigates the thermophysical, transport, and structural properties of lanthanide-containing molten chloride salts as non-radioactive simulants for actinide-bearing systems relevant to molten-salt reactors. Polarizable-ion molecular dynamics (PIM-MD) simulations were performed for NaCl–CeCl₃, NaCl–NdCl₃, and selected NaCl–CeCl₃–NdCl₃ mixtures over a range of compositions and temperatures. Properties including density, molar volume, heat capacity, enthalpy of mixing, viscosity, thermal conductivity, and local ionic structure were evaluated. The results provide molecular-level insight into how lanthanide concentration and temperature influence salt structure and macroscopic behaviour, while assessing the suitability of Ce- and Nd-based chloride mixtures as experimentally accessible surrogates for actinide-containing molten salts.
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