MOLECULAR DYNAMICS SIMULATIONS OF THE LOCAL STRUCTURES AND TRANSPORT COEFFICIENTS OF ALKALI CARBONATES
To develop a potential salt in a solar power generation system, some important properties must be determined, such as thermal conductivity, viscosity and so on over the entire operating temperature range. However, due to high-temperature extreme conditions, the precisions of instruments will reduce so that thermal and transport properties are hard to be obtained accurately for experiments. It is required to find an alternative way to predict these properties accurately for molten salts. Systematic results including density, shear viscosity and thermal conductivity as a function of temperature from molecular dynamics simulations of molten alkali carbonates are presented in detail in this paper. Of which, thermal conductivity and viscosity are computed from reserve nonequilibirum molecular dynamics methods. The effects of temperature have been investigated and analyzed. The results show that the Tosi-Fumi potential predicts negative temperature dependences for both viscosity and thermal conductivity of the alkali carbonates. The thermal conductivity results are in good agreement with the experimental value available in the literature and viscosity results have some differences between simulation and experimental value.