Abstract
The thermodynamic and transport properties of nitrite and nitrate salts, which are candidates for thermal energy storage, were investigated by differential scanning calorimetry (DSC), high-temperature pulse-field NMR, and molecular dynamics (MD) simulations. The potential parameters of NO2 for the MD simulations were newly developed by ab initio calculations and empirical approaches. The MD results for molten xNaNO2–(1 − x)NaNO3 salts (x = 0, 0.2, 0.4, 0.6, 0.8, and 1.0) were comparable to the experimental density and Na self-diffusion coefficients. Moreover, the temperature-averaged heat capacities of the molten xNaNO2–(1 − x)NaNO3 systems were calculated from the changes in the energy and volume versus the temperature, which reproduced the results obtained from the DSC measurements well.
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