Thermodynamic properties of liquid alkali-metal coolants: from the perspective of molecular dynamics

Liquid alkali metals are essential materials for nuclear reactor coolants, exploring their thermodynamic properties is the foundation for the thermal design of the reactor. Considering the active nature of alkali metals and the difficulties exist in the high-temperature experiment, we carried out molecular dynamics simulation to study the thermodynamic properties of liquid alkali metals including density and heat capacity. We also explored the thermal conductivity with molecular dynamics simulation. All the simulation was based on the embedded-atom method (EAM) potential, which has been verified by the calculated radial distribution function data. The results suggest that the density and heat capacity data simulated are in reasonable agreement with the literature data, the error of density data is within 5% and the heat capacity data error is around 10%. Besides, it shows that the simulation of thermal conductivity has a poor performance, for molecular dynamics can only simulate the phonons conductivity, not include the electrons conductivity, which accounts for more than 90% in the thermal conductivity of metal.