Unrevealing the thermophysical properties and microstructural evolution of MgCl2–NaCl–KCl eutectic: FPMD simulations and experimental measurements

The first principle molecular dynamics (FPMD) simulations in combination with experimental measurements are applied to investigate the thermophysical properties and structural evolution of MgCl 2 –NaCl–KCl (MNK) eutectic . The densities, melting point, and enthalpy of fusion simulated by FPMD within NPT ensemble are consistent with experimental results. Besides, the thermal conductivity of molten MNK eutectic evaluated from FPMD simulations with NVT ensemble gives satisfactory result. Furthermore, the shear viscosities of MNK eutectic are deduced based on ion self-diffusion coefficients and solvodynamic radius, similar to the data estimated by additive contribution method. Eventually, the change rules of radial and angular distribution functions and structural factor of MNK eutectic during melting are revealed, and the melting mechanism is proposed from the evolution of polyhedral coordination structures. These results are heuristic in structure-activity relationship of MNK eutectic, which sheds insight for further development of efficient heat transfer and storage media through microstructure engineering.