Publications

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Projection of molten salt performance in thermal storage systems, whether based on sensible heat or latent heat, is highly dependent on the predictions of thermophysical properties. In the absence of experimental data, heat transfer properties rely on theoretical estimations. This work focuses on thermodynamic predictions of mixture properties for molten salts supportive of ongoing advanced heat transfer fluid research at the Sandia National Laboratories. Thus far, the candidate mixtures studied experimentally and theoretically at Sandia are made up of either ternary or quaternary nitrate and mixed nitrate/nitrite salts of various compositions. Experimentally, mixture properties such as melting points and heat of fusion are obtained by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Classical thermodynamics are applied to resolve phase transitions of molten salt mixtures as well as mixture properties. The Wilson equation, developed originally for organic mixtures, is used to study phase boundaries of molten salts in this work. Molecular thermodynamics (MD), where atomistic simulation forms the basis for constructing the equation of state, are conducted where our fundamental understanding and experimental knowledge are lacking.

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After more than 50 years of molecular simulations, accurate empirical models are still the bottleneck in the wide adoption of simulation techniques. Addressing this issue with a fresh paradigm is the need of the day. In this study, we outline a new genetic-programming based method to develop empirical models for a system purely from its energy and/or forces. While the approach was initially developed for the development of classical force-fields from ab-initio calculations, we also discuss its application to the molecular coarse-graining of methanol. Two models, one representing methanol by a single site and the other via two sites will be developed using this method. They will be validated against existing coarse-grained potentials for methanol by comparing thermophysical properties.

Alkali nitrate eutectic mixtures are finding application as industrial heat transfer fluids in concentrated solar power generation systems. An important property for such applications is the melting point, or phase coexistence temperature. We have computed melting points for lithium, sodium and potassium nitrate from molecular dynamics simulations using a recently developed method, which uses thermodynamic integration to compute the free energy difference between the solid and liquid phases. The computed melting point for NaNO3 was within 15K of its experimental value, while for LiNO3 and KNO3, the computed melting points were within 100K of the experimental values [4]. We are currently extending the approach to calculate melting temperatures for binary mixtures of lithium and sodium nitrate.