A fundamental and predictive understanding of chemical and physical properties of molten salts in extreme environments is indispensable for design of a new generation of molten salt reactors and their safe and efficient operations. Achieving such an understanding remains challenging due to uncertainty of old measurements and the lack of rigorous theoretical investigation on the structure, dynamics, and reactivity of molten salts in the bulk and interfacial environments. In our newly founded Energy Frontier Research Center, <i>Molten Salts in Extreme Environments (MSEE)</i>, we have employed theories and methods at both the electronic and atomic levels and combined them with experimental measurements such as X-ray and neutron spectroscopic studies to provide new insights into the structure and dynamics of molten salts. We focus on varieties of molten chloride salts involving monovalent, divalent, and trivalent cations and their mixtures in a range of temperature and investigate their structural, thermodynamic, and transport properties as functions of cation size and charge. Additionally, a thorough and rigorous comparison between experiments and <i>ab initio </i>and classical polarizable and nonpolarizable force field-based molecular dynamics simulations allows us to determine the quality of our simulation techniques, laying a foundation for modeling more complex mixtures containing fuel salts, corrosion, and fission products. In this talk, we will discuss some of the advances we have made in understanding different properties of molten salts such as structure factors, coordination structures, self-diffusivities, viscosities, ionic conductivities and thermal conductivities, and the mechanisms and kinetics of ion-pairing and ion-exchange processes in molten salts.

Bridging the gap between theory and experiments on the structure, dynamics, and thermodynamics of molten salts

2019 Fall National Meeting

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