Development of Deep Potentials of Molten MgCl2-NaCl and MgCl2-KCl Salts Driven by Machine Learning

TR Xu and XJ Li and Y Wang and ZF Tang, ACS APPLIED MATERIALS & INTERFACES, 15, 14184-14195 (2023).

DOI: 10.1021/acsami.2c19272

Molten MgCl2-based chlorides have emerged as potential thermal storage and heat transfer materials due to high thermal stabilities and lower costs. In this work, deep potential molecular dynamics (DPMD) simulations by a method combination of the first principle, classical molecular dynamics, and machine learning are performed to systemically study the relationships of structures and thermophysical properties of molten MgCl2- NaCl (MN) and MgCl2-KCl (MK) eutectic salts at the temperature range of 800-1000 K. The densities, radial distribution functions, coordination numbers, potential mean forces, specific heat capacities, viscosities, and thermal conductivities of these two chlorides are successfully reproduced under extended temperatures by DPMD with a larger size (5.2 nm) and longer timescale (5 ns). It is concluded that the higher specific heat capacity of molten MK is originated from the strong potential mean force of Mg-Cl bonds, whereas the molten MN performs better in heat transfer due to the larger thermal conductivity and lower viscosity, attributed to the weak interaction between Mg and Cl ions. Innovatively, the plausibility and reliability of microscopic structures and macroscopic properties for molten MN and MK verify the extensibilities of these two deep potentials in temperatures, and these DPMD results also provide detailed technical parameters to the simulations of other formulated MN and MK salts.

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