Coupled structural-thermodynamic modelling of the molten salt system NaCl-UCl3

Adding MgCl2 to Molten NaCl−UCln (n=3, 4): Insights from First‐Principles Molecular Dynamics

“…In our previous study of NaCl−UCl 3 , we have examined the relationship between the network structures and the transport properties, as well as the figure of merits for heat transfer [15] . The structural data can be further combined with thermodynamics modelling to obtain the chemical speciation in the melt [31] . We believe that this great difference in the network formation between NaCl−UCl 3 −MgCl 2 and NaCl−UCl 4 −MgCl 2 will lead to interesting differences in their thermophysical and thermochemical properties.…”

A Promising Fuel for Fast Neutron Spectrum Molten Salt Reactor Nacl-Thcl4-Pucl3

“…In this work, the thermodynamic data for NaCl(cr,l) were taken from the IVTAN database [24] with an exception for the heat capacity of the liquid phase, which was recently revised by van Oudenaren et al [25]. The ThCl 4 (cr,l) functions were taken from the recommendations by Rand et al [26] and by Capelli and Konings [27].…”

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

“…Previous first-principles molecular dynamics (FPMD) simulations have examined the structural change of NaCl-UCl n (n = 3, 4) melts 18 and previous classical molecular dynamics simulations based on the polarizable-ion model have studied the relation between the structural and transport properties of NaCl-UCl 3 and predicted an optimal composition based on a heat-transfer figure of merit. 19,20 Machine-learning potentials have been developed for NaCl-UCl 3 binary systems 8 and fluoride systems 9 based on FPMD simulations. MgCl 2 has been proposed as an additional component for the NaCl-UCl n (n = 3, 4) fuel salt.…”