First-principles molecular dynamics simulations of UCl_n–MgCl₂ (n = 3, 4) molten salts

Abstract

Molten chlorides are a preferred choice for fast-spectrum molten salt reactors. Molten MgCl2 with NaCl forms eutectic mixtures and is considered as a promising dilutant to dissolve fuel salts such...

Compositional transferability of deep potential in molten LiF–BeF2 and LaF3 mixtures: prediction of density, viscosity, and local structure

“…According to the last NVT configuration, the positions of Li or Be are manually exchanged with La to overcome the possible dynamic energy barriers while enriching sampling configurations. These new configurations are named by the number of Li (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12) and Be (1-6), which are simulated by repeating the above NPT-NVT process, respectively.…”

“…The molten LiF-BeF 2 (Flibe) eutectic salt has been considered as one of the most promising fuel carriers and coolants for molten salt reactors (MSRs), due to its lower neutron absorption, high thermal conductivity, large heat capacity, appropriate viscosity, and good tolerance for actinides or fission products. 1,2 The thermodynamic properties and structural characteristics of molten Flibe have been extensively investigated by experimental and theoretical methods. [3][4][5][6][7][8][9][10][11] It is suggested that the thermophysical properties of molten fluorides are significantly affected by impurities, 12 so the impurity content should be strictly controlled in the application of MSRs.…”