Title: Thermodynamics of NaCl-KCl-ZnCl2 Molten Mixtures from Molecular Dynamics Simulations
Presenter: Venkateswara R. Manga
Affiliation: University of Arizona
Co-authors: Stefan Bringuier, Saivenkataraman Jayaraman, Pierre Deymier, Krishna Muralidharan
Abstract: NaCl-KCl-ZnCl2 molten salt mixtures are investigated as potential candidate materials for heat transfer fluids in high-efficiency solar thermal power generators. In search of the liquid compositions with low liquidus-temperatures and high thermal stability, we model the complete ternary system within the CALPHAD framework. We calculate the excess free energies of mixing in the liquid phase using the method of thermodynamic integration as implemented in the LAMMPS. In the CALPHAD modeling, the employed models mainly dictate the configurational entropy of a solution phase. In this talk while presenting the ternary phase diagrams, we compare the variations in the configurational entropy of the liquid phase as a function of composition and temperature, as obtained from the thermodynamic models and the molecular dynamic (MD) simulations.