CX-020904: Validated, Multi-scale Molecular Dynamics Simulations to Predict the Thermophysical Properties of Molten Salts Containing Fuel, Fission and Corrosion Products – Brigham Young University

Brigham Young University (BYU) proposes to study the thermophysical properties of molten salts containing fuel as well as fission and corrosion products in molten salt reactors (MSRs). Using first principle molecular dynamics (FPMD) coupled with classical molecular dynamics (CMD) allows predicted properties to be compared for four salt systems (FLiNaK, FMgNaK, FLiBe and LiClKCl) and eight impurities (Uranium [U], Thorium [Th], Zirconium [Zr], Neodymium [Nd], Molybdenum [Mo], Cesium [Ce], Chromium [Cr], and Iron [Fe]) to represent the most likely combinations expected during MSR operation. Experimental measurements of density, heat capacity, viscosity, and thermal conductivity will be collected and compared to the FPMD/CMD predictions. The tasks associated with this project are: 1) Structure/speciation predictions from FPMD; 2) Development of CMD potentials; 3) Physical experiments and model validation; 4) Properties predicted by extended CMD; and 5) Property correlation development. Existing equipment and laboratory facilities will be used.