Computational modelling of the local structure and thermophysical properties of ternary MgCl2-NaCl-KCl salt for thermal energy storage applications

• Thermodynamics of local structure MgNaK chloride with MgOHCl impurity was computed. 5% relative humidity can be stated as a limit for CSP application at 750ºC under nitrogen atmosphere. Thermal conductivity and viscosity have been calculated by molecular dynamic simulations chloride. Molten salts heat transfer fluids (HTF) concentrated solar power (CSP) plant are considered the best thermal storage medium, more precisely molten chlorides, presenting wide operating range coupled competitive cost. Furthermore, MgCl2-NaCl-KCl (MgNaK) mixture appeared most promising one but need further studies to better understand its thermophysical properties. Indeed, hydrated form leads formation corrosive compounds. In this research, two different methods used model ternary mixture. The dehydration process is evaluated thermodynamical calculations Thermocalc software. Then, structure, estimated means dynamics simulation, LAMMPS package. results were close past experimental references, discrepancies minimized regarding some variable fluctuations.