Eutectic LiCl–KCl molten salt
is often used in molten salt
reactors as the primary coolant due to its high thermal capacity and
high solubility of fission products. Thermophysical properties, such
as density, heat capacity, and viscosity, are important parameters
for engineering applications of molten salts but may be significantly
influenced by metal solutes from corrosion of metallic structural
materials. The behavior of the LiCl–KCl eutectic composition
is well researched, yet the effects on these properties due to chlorocomplex formation from metals
dissolved in the salt are less well known. These properties are often
difficult to accurately measure from experimental methods due to the
issues arising from the dissolved species, such as volatility. Here,
we applied a combination of quantum mechanics molecular dynamics (QM-MD)
and deep machine learning force field (DP-FF) molecular dynamics simulations
to investigate the structural and thermophysical properties of LiCl–KCl
eutectic as well as the influence of dissolved transition metal chlorocomplexes
NiCl2 and CrCl3 at low concentrations. We find
that the dissolution of Ni and Cr in the LiCl–KCl system forms
the local tetrahedral (NiCl4)2– and octahedral
(CrCl6)3– chlorocomplexes, respectively,
which do not have a significant impact on the overall liquid salt
structures. In addition, the thermodynamic properties including diffusion
constant and specific heat capacity are not significantly affected
by these chlorocomplexes. However, the viscosity significantly increases
in the temperature range of 673–773 K. This study thus provides
essential information for evaluating the effects of dissolved metals
on the thermophysical and transport properties of molten salts.