Structural determination of molten NaNO3, NaNO2and their eutectic mixture by molecular dynamics simulation and X-ray diffraction

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Abstract
Molecular dynamics (MD) simulation was carried out for the molten NaNO3, NaNO2 and their eutectic mixture systems to compare their simulated structures with those determined experimentally by X-ray diffraction. As for the pure NaNO3 and NaNO2, parameters for repulsion potential were adjusted so that the structure factors of their simulated systems coincide reasonably with the corresponding experimental ones. The MD simulation of the mixture was carried out with the parameters determined for the component salts. The structure factor of the simulated mixture system successfully reproduced the experimental one, which shows validity of the proposed pair potential. The assignment of most of the peaks in the experimental correlation function was performed with the aid of simulated results. The simulated data has been used to determine the diffusion coefficients of the component ions.