Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements

[摘要] The selection of a salt species for use in a molten salt reactor MSR is a key part of any MSR design. However, many salts have sparse or no thermophysical property data sets, especially those with higher melting points. One such salt is the eutectic mixture of (NaF)0.345(KF)0.59(MgF2)0.065, or FMgNaK, and is explored here through ab initio molecular dynamics (AIMD) simulation (1023-1273K) as well as experimental measurement of the liquid density using the Archimedean method (973-1223K). Predicted densities from AIMD are similar to experimentally-measured densities, though with more noise, suggesting that the small scale necessitated by AIMD simulations may be problematic for simulating FMgNaK in particular. The coefficient of thermal expansion is predicted from simulation, and salt structure is characterized. Mg-F-Mg chaining is observed in the salt network, though the low concentration of Mg inhibits chaining on the scale that is observed in (LiF)(0.67)(BeF2)(0.33), or FLiBe. (C) 2021 Published by Elsevier B.V.

[发布日期] 2021-12-15

[关键词] molten salt;FMgNaK;ab initio molecular dynamics;structure