Experimental and Computational Exploration of the NaF-ThF₄ Fuel System: Structure and Thermochemistry.

ABSTRACT: The structural, thermochemical, and thermophysical properties of the NaF-ThF₄ fuel system were studied with experimental methods and molecular dynamics (MD) simulations. Equilibrium MD (EMD) simulations using the polarizable ion model were performed to calculate the density, molar volume, thermal expansion, mixing enthalpy, heat capacity, and distribution of [ThF_n]^m- complexes in the (Na,Th)F_x melt over the full concentration range at various temperatures. The phase equilibria in the 10-50 mol % ThF₄ and 85-95 mol % ThF₄ regions of the NaF-ThF₄ phase diagram were measured using differential scanning calorimetry, as were the mixing enthalpies at 1266 K of (NaF/ThF₄) = (0.8:0.2), (0.7

SUBMITTER: Schreuder MBJW 

PROVIDER: S-EPMC8350910 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature