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

M Lambrecht and MT de Miguel and MI Lasanta and G Garcia-Martin and FJ Perez, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123273 (2022).

DOI: 10.1016/j.ijheatmasstransfer.2022.123273

Molten salts as heat transfer fluids (HTF) for concentrated solar power (CSP) plant application are consid-ered as the best thermal storage medium, and more precisely molten chlorides, presenting a wide oper- ating range and coupled with competitive cost. Furthermore, MgCl2-NaCl- KCl (MgNaK) mixture appeared as the most promising one but need further studies to better understand its thermophysical properties. Indeed, its hydrated form leads to the formation of corrosive compounds. In this research, two different methods are used to model the ternary mixture. The dehydration process is evaluated by thermodynam-ical calculations with Thermocalc software. Then, the local structure, thermal conductivity and viscosity are estimated by means of molecular dynamics simulation, with LAMMPS package. The results were close to past simulations studies and experimental references, but discrepancies need to be further minimized regarding some variable fluctuations.(c) 2022 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by- nc-nd/4.0/ )

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